vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.01.14 22:41:36
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 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 OCH3
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.215 0.493 0.535- 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 0.820 0.510 0.485- 13 1.09 14 1.09 15 1.09 20 1.49
6 0.141 0.569 0.515- 16 1.09 17 1.09 18 1.09 21 1.50
7 0.202 0.552 0.421- 2 1.09
8 0.234 0.664 0.451- 3 1.09
9 0.262 0.624 0.527- 3 1.10
10 0.156 0.349 0.596- 4 1.09
11 0.152 0.437 0.604- 4 1.09
12 0.128 0.396 0.533- 4 1.09
13 0.854 0.493 0.485- 5 1.09
14 0.812 0.535 0.438- 5 1.09
15 0.814 0.545 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 0.789 0.451 0.493- 5 1.49
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
0.819511250 0.510013050 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
0.853990890 0.493125490 0.485240300
0.812230140 0.535008510 0.437973540
0.814248660 0.544777650 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
0.789061020 0.451436630 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 OCH3
POSCAR = vinyl-trimethoxy-silane break OCH3
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 32.61*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 54.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.48E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 571.43 3856.19
Fermi-wavevector in a.u.,A,eV,Ry = 0.270279 0.510753 0.993916 0.073051
Thomas-Fermi vector in A = 1.108562
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 25
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.21490910 0.49304683 0.53506442
0.21724632 0.56009921 0.46994383
0.24014763 0.62063211 0.48238819
0.15585438 0.39599243 0.56850459
0.81951125 0.51001305 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
0.85399089 0.49312549 0.48524030
0.81223014 0.53500851 0.43797354
0.81424866 0.54477765 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
0.78906102 0.45143663 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
24.58533750 10.20026100 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
25.61972670 9.86250980 9.70480600
24.36690420 10.70017020 8.75947080
24.42745980 10.89555300 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
23.67183060 9.02873260 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 620652. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1708. 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 1283
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) : 0.5001717E+03 (-0.8764187E+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 = 3190.47237941
-Hartree energ DENC = -4891.32808938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.05299758
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = -0.01410065
eigenvalues EBANDS = -264.50520513
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 500.17168116 eV
energy without entropy = 500.18578182 energy(sigma->0) = 500.17638138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.2971696E+03 (-0.2735635E+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 = 3190.47237941
-Hartree energ DENC = -4891.32808938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.05299758
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00291062
eigenvalues EBANDS = -561.69182304
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 203.00207452 eV
energy without entropy = 202.99916391 energy(sigma->0) = 203.00110432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.2430261E+03 (-0.2333455E+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 = 3190.47237941
-Hartree energ DENC = -4891.32808938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.05299758
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.02001128
eigenvalues EBANDS = -804.73498944
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.02399121 eV
energy without entropy = -40.04400249 energy(sigma->0) = -40.03066164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.5456766E+02 (-0.5336585E+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 = 3190.47237941
-Hartree energ DENC = -4891.32808938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.05299758
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.01263321
eigenvalues EBANDS = -859.29526774
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.59164759 eV
energy without entropy = -94.60428080 energy(sigma->0) = -94.59585866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1795368E+01 (-0.1788720E+01)
number of electron 53.9999971 magnetization 19.5880685
augmentation part 2.8513114 magnetization 19.6235050
Broyden mixing:
rms(total) = 0.31852E+01 rms(broyden)= 0.31831E+01
rms(prec ) = 0.32609E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -4891.32808938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.05299758
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.01163836
eigenvalues EBANDS = -861.08964091
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.38701560 eV
energy without entropy = -96.39865396 energy(sigma->0) = -96.39089505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5642014E+02 (-0.1924777E+02)
number of electron 53.9999984 magnetization 18.8359405
augmentation part 2.0047200 magnetization 16.8413311
Broyden mixing:
rms(total) = 0.23325E+01 rms(broyden)= 0.23292E+01
rms(prec ) = 0.24824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
0.7101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5015.66213624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.85574635
PAW double counting = 2469.78026452 -2461.72660348
entropy T*S EENTRO = -0.05291111
eigenvalues EBANDS = -738.81280275
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.96687076 eV
energy without entropy = -39.91395965 energy(sigma->0) = -39.94923372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2369135E+02 (-0.1888584E+02)
number of electron 53.9999954 magnetization 17.7814284
augmentation part 2.5320895 magnetization 17.2386976
Broyden mixing:
rms(total) = 0.15762E+01 rms(broyden)= 0.15725E+01
rms(prec ) = 0.16436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6990
0.9755 0.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5037.09426522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 212.18264264
PAW double counting = 2840.08072655 -2831.93020234
entropy T*S EENTRO = -0.02810779
eigenvalues EBANDS = -723.52058705
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.65822126 eV
energy without entropy = -63.63011347 energy(sigma->0) = -63.64885199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1209686E+02 (-0.1058111E+01)
number of electron 53.9999958 magnetization 16.0275391
augmentation part 2.4405351 magnetization 15.8366437
Broyden mixing:
rms(total) = 0.10635E+01 rms(broyden)= 0.10632E+01
rms(prec ) = 0.11248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8971
0.5102 0.9072 1.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5070.78235026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.80412331
PAW double counting = 3240.90751632 -3232.94947835
entropy T*S EENTRO = 0.01395190
eigenvalues EBANDS = -691.40041909
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.75508421 eV
energy without entropy = -75.76903611 energy(sigma->0) = -75.75973484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9955449E+01 (-0.1191944E+01)
number of electron 53.9999977 magnetization 15.7217235
augmentation part 2.0844735 magnetization 13.8816971
Broyden mixing:
rms(total) = 0.15828E+01 rms(broyden)= 0.15789E+01
rms(prec ) = 0.16464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7058
1.1732 0.9924 0.4499 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5095.74087656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.69270263
PAW double counting = 3685.47305667 -3677.43109121
entropy T*S EENTRO = 0.05254672
eigenvalues EBANDS = -670.40844314
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.71053293 eV
energy without entropy = -85.76307965 energy(sigma->0) = -85.72804850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1442477E+01 (-0.1871347E+00)
number of electron 53.9999977 magnetization 14.5816234
augmentation part 2.0893447 magnetization 12.8664898
Broyden mixing:
rms(total) = 0.13112E+01 rms(broyden)= 0.13111E+01
rms(prec ) = 0.13870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8831
1.4401 1.0885 0.6895 0.6895 0.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5097.34407461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.31575994
PAW double counting = 3702.93454674 -3694.87658200
entropy T*S EENTRO = 0.02119771
eigenvalues EBANDS = -668.85542946
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.15300973 eV
energy without entropy = -87.17420744 energy(sigma->0) = -87.16007563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6503152E+01 (-0.2299205E+01)
number of electron 53.9999962 magnetization 13.8164442
augmentation part 2.3892654 magnetization 13.7111016
Broyden mixing:
rms(total) = 0.96600E+00 rms(broyden)= 0.96114E+00
rms(prec ) = 0.10100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
1.7308 1.1953 0.5321 0.5321 0.5935 0.5152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5105.47808086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.79945508
PAW double counting = 3778.91189161 -3770.82684376
entropy T*S EENTRO = 0.02378269
eigenvalues EBANDS = -661.73793882
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.65616210 eV
energy without entropy = -93.67994480 energy(sigma->0) = -93.66408967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3323675E+01 (-0.1425089E+00)
number of electron 53.9999969 magnetization 13.5688657
augmentation part 2.2476026 magnetization 11.7620188
Broyden mixing:
rms(total) = 0.36216E+00 rms(broyden)= 0.36003E+00
rms(prec ) = 0.36290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7484
1.6264 1.2958 0.5332 0.5332 0.5150 0.5150 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5108.36656606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.72370811
PAW double counting = 3835.66363142 -3827.53167544
entropy T*S EENTRO = -0.04989216
eigenvalues EBANDS = -659.07061493
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.97983711 eV
energy without entropy = -96.92994495 energy(sigma->0) = -96.96320639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2128483E+01 (-0.3260646E-01)
number of electron 53.9999970 magnetization 12.6917375
augmentation part 2.2485162 magnetization 10.8336565
Broyden mixing:
rms(total) = 0.28748E+00 rms(broyden)= 0.28698E+00
rms(prec ) = 0.29140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8514
1.4875 1.4875 0.8537 0.8537 0.5833 0.5210 0.5124 0.5124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5107.60443765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.92685536
PAW double counting = 3826.00062957 -3817.83703411
entropy T*S EENTRO = -0.04204419
eigenvalues EBANDS = -660.20386074
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.10831981 eV
energy without entropy = -99.06627562 energy(sigma->0) = -99.09430508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2318007E+01 (-0.7955374E-01)
number of electron 53.9999969 magnetization 12.6895760
augmentation part 2.2564580 magnetization 10.8538062
Broyden mixing:
rms(total) = 0.39435E+00 rms(broyden)= 0.38678E+00
rms(prec ) = 0.39147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8120
1.5239 1.5239 0.9286 0.9286 0.5984 0.5171 0.5104 0.5104 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5108.06273277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.15150233
PAW double counting = 3805.87763314 -3797.66035618
entropy T*S EENTRO = 0.01242362
eigenvalues EBANDS = -660.39636903
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.42632694 eV
energy without entropy = -101.43875056 energy(sigma->0) = -101.43046814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5262187E+00 (-0.8867947E-02)
number of electron 53.9999969 magnetization 12.0190915
augmentation part 2.2564745 magnetization 10.1769138
Broyden mixing:
rms(total) = 0.30555E+00 rms(broyden)= 0.30508E+00
rms(prec ) = 0.30935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8778
1.7343 1.7343 0.6185 0.9547 0.9547 0.5082 0.5082 0.6310 0.6310 0.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5107.63624896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.64179653
PAW double counting = 3798.87232418 -3790.65010302
entropy T*S EENTRO = -0.02197972
eigenvalues EBANDS = -660.75746918
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.90010821 eV
energy without entropy = -100.87812849 energy(sigma->0) = -100.89278164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1420799E+01 (-0.3827274E-01)
number of electron 53.9999968 magnetization 11.4313530
augmentation part 2.2741563 magnetization 9.9009944
Broyden mixing:
rms(total) = 0.24869E+00 rms(broyden)= 0.24063E+00
rms(prec ) = 0.24336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8681
1.7677 1.7677 0.6193 0.9594 0.9594 0.5059 0.5059 0.7528 0.6624 0.5244
0.5244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5108.85151155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.44744783
PAW double counting = 3796.55225033 -3788.28188414
entropy T*S EENTRO = -0.05818827
eigenvalues EBANDS = -659.78059295
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.32090679 eV
energy without entropy = -102.26271852 energy(sigma->0) = -102.30151070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1028294E+01 (-0.1248502E-01)
number of electron 53.9999968 magnetization 11.4408216
augmentation part 2.2685875 magnetization 9.8807797
Broyden mixing:
rms(total) = 0.24947E+00 rms(broyden)= 0.24716E+00
rms(prec ) = 0.25020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8124
1.7562 1.7562 0.6243 0.9774 0.9774 0.5065 0.5065 0.8094 0.6319 0.5328
0.5328 0.1376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.98159675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.55539541
PAW double counting = 3812.81640259 -3804.52963531
entropy T*S EENTRO = -0.05137085
eigenvalues EBANDS = -658.80996789
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.34920085 eV
energy without entropy = -103.29782999 energy(sigma->0) = -103.33207723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2540043E+00 (-0.6680779E-03)
number of electron 53.9999968 magnetization 11.0219057
augmentation part 2.2691681 magnetization 9.4746448
Broyden mixing:
rms(total) = 0.24635E+00 rms(broyden)= 0.24620E+00
rms(prec ) = 0.24943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8066
1.8300 1.8300 0.9660 0.9660 0.5082 0.5082 0.7176 0.7176 0.4998 0.5153
0.5153 0.5510 0.3609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.99649795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.81202417
PAW double counting = 3813.27993863 -3804.99338148
entropy T*S EENTRO = -0.05267505
eigenvalues EBANDS = -658.79617683
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.09519656 eV
energy without entropy = -103.04252150 energy(sigma->0) = -103.07763820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2481471E+00 (-0.4689611E-02)
number of electron 53.9999970 magnetization 9.7316714
augmentation part 2.2554227 magnetization 7.9153602
Broyden mixing:
rms(total) = 0.18954E+00 rms(broyden)= 0.18879E+00
rms(prec ) = 0.19188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
2.1606 2.1606 0.8692 0.8692 1.0009 0.5101 0.5101 0.6473 0.6473 0.6535
0.6535 0.5111 0.5049 0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.15872536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.53435802
PAW double counting = 3798.72466145 -3790.42457417
entropy T*S EENTRO = -0.04065315
eigenvalues EBANDS = -659.62998238
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.34334363 eV
energy without entropy = -103.30269048 energy(sigma->0) = -103.32979258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1140809E+01 (-0.2934381E-01)
number of electron 53.9999967 magnetization 9.1250222
augmentation part 2.2713303 magnetization 7.7595640
Broyden mixing:
rms(total) = 0.23793E+00 rms(broyden)= 0.23567E+00
rms(prec ) = 0.24407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
2.2438 2.2438 0.5084 0.5084 0.9729 0.9729 1.0232 0.5087 0.5087 0.6457
0.6457 0.6356 0.6356 0.4994 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5110.52360909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.53576150
PAW double counting = 3776.61404566 -3768.30044365
entropy T*S EENTRO = -0.06668406
eigenvalues EBANDS = -658.39479489
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.48415256 eV
energy without entropy = -104.41746850 energy(sigma->0) = -104.46192454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5257298E+00 (-0.5959046E-02)
number of electron 53.9999969 magnetization 7.9762439
augmentation part 2.2506481 magnetization 6.2005737
Broyden mixing:
rms(total) = 0.14197E+00 rms(broyden)= 0.13965E+00
rms(prec ) = 0.14182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9345
3.3516 2.0316 0.5090 0.5090 1.0190 1.0190 1.1153 0.7698 0.7698 0.5092
0.5092 0.6924 0.5845 0.5845 0.5236 0.4540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5110.34317232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.01403754
PAW double counting = 3774.45453037 -3766.13304737
entropy T*S EENTRO = -0.04216611
eigenvalues EBANDS = -658.61163645
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.00988239 eV
energy without entropy = -104.96771628 energy(sigma->0) = -104.99582702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8663320E+00 (-0.7736143E-02)
number of electron 53.9999967 magnetization 6.6951008
augmentation part 2.2690226 magnetization 5.2430913
Broyden mixing:
rms(total) = 0.17848E+00 rms(broyden)= 0.17816E+00
rms(prec ) = 0.18343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
4.3154 1.8785 1.2614 1.2614 0.5091 0.5091 0.9006 0.9006 0.5094 0.5094
0.8377 0.8377 0.6725 0.6725 0.6205 0.5092 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5111.53419790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.18935208
PAW double counting = 3768.71962212 -3760.38929966
entropy T*S EENTRO = -0.06133757
eigenvalues EBANDS = -657.45192547
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.87621443 eV
energy without entropy = -105.81487686 energy(sigma->0) = -105.85576858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3952312E+00 (-0.7938772E-02)
number of electron 53.9999969 magnetization 5.7309307
augmentation part 2.2483945 magnetization 3.9518990
Broyden mixing:
rms(total) = 0.11642E+00 rms(broyden)= 0.11470E+00
rms(prec ) = 0.11821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0697
5.2845 1.6288 1.6288 0.5092 0.5092 1.2465 1.2465 0.9257 0.9257 0.5093
0.5093 0.7537 0.7537 0.6583 0.6583 0.6062 0.5102 0.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5112.22123743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.80212294
PAW double counting = 3769.80112583 -3761.47565614
entropy T*S EENTRO = -0.04717154
eigenvalues EBANDS = -656.78220127
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.27144565 eV
energy without entropy = -106.22427411 energy(sigma->0) = -106.25572180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6370945E+00 (-0.5760389E-02)
number of electron 53.9999969 magnetization 4.7253535
augmentation part 2.2500435 magnetization 3.0456757
Broyden mixing:
rms(total) = 0.59985E-01 rms(broyden)= 0.55236E-01
rms(prec ) = 0.56046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
6.9173 2.1773 1.4672 1.4672 0.5092 0.5092 1.3262 0.9179 0.9179 0.5094
0.5094 0.8439 0.8439 0.6625 0.6625 0.6795 0.5718 0.5105 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5112.84111749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.19720899
PAW double counting = 3767.17558056 -3758.86066347
entropy T*S EENTRO = -0.05623862
eigenvalues EBANDS = -656.17488206
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.90854013 eV
energy without entropy = -106.85230151 energy(sigma->0) = -106.88979392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5948289E+00 (-0.2950859E-02)
number of electron 53.9999968 magnetization 4.1232898
augmentation part 2.2589604 magnetization 2.6290238
Broyden mixing:
rms(total) = 0.10467E+00 rms(broyden)= 0.10296E+00
rms(prec ) = 0.10728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
7.7818 2.2057 1.6715 1.6715 0.5092 0.5092 1.1227 1.1227 0.9193 0.9193
0.5094 0.5094 0.6872 0.6872 0.7143 0.7143 0.6244 0.5970 0.5101 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5112.39249887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.58600103
PAW double counting = 3762.55458444 -3754.24585308
entropy T*S EENTRO = -0.06472804
eigenvalues EBANDS = -656.59244646
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.50336903 eV
energy without entropy = -107.43864099 energy(sigma->0) = -107.48179302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1625643E+00 (-0.1062505E-02)
number of electron 53.9999969 magnetization 3.5713852
augmentation part 2.2511227 magnetization 1.8929849
Broyden mixing:
rms(total) = 0.62259E-01 rms(broyden)= 0.62010E-01
rms(prec ) = 0.62871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
8.1486 2.2315 2.2315 1.3989 1.3989 0.5092 0.5092 0.9215 0.9215 1.0869
0.5094 0.5094 0.8162 0.8162 0.6464 0.6464 0.6460 0.6460 0.5975 0.5108
0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5111.56731857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.38482328
PAW double counting = 3765.99601567 -3757.68617493
entropy T*S EENTRO = -0.05429680
eigenvalues EBANDS = -657.39055394
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.66593332 eV
energy without entropy = -107.61163653 energy(sigma->0) = -107.64783439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1089248E+00 (-0.7204532E-03)
number of electron 53.9999969 magnetization 2.9508623
augmentation part 2.2530464 magnetization 1.2851886
Broyden mixing:
rms(total) = 0.35312E-01 rms(broyden)= 0.32440E-01
rms(prec ) = 0.33045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
8.9038 3.0152 2.2022 1.6847 1.6847 0.5092 0.5092 0.9211 0.9211 0.9280
0.9280 0.5094 0.5094 0.8424 0.8424 0.6633 0.6633 0.6612 0.6612 0.5942
0.5105 0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5110.88220331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.26304197
PAW double counting = 3768.17325276 -3759.86733188
entropy T*S EENTRO = -0.05759748
eigenvalues EBANDS = -658.05559214
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.77485811 eV
energy without entropy = -107.71726063 energy(sigma->0) = -107.75565895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1492623E+00 (-0.2187623E-02)
number of electron 53.9999969 magnetization 2.5707104
augmentation part 2.2503140 magnetization 0.8813928
Broyden mixing:
rms(total) = 0.45742E-01 rms(broyden)= 0.41827E-01
rms(prec ) = 0.42907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
10.2552 4.2003 2.1019 1.6277 1.6277 0.5092 0.5092 0.9237 0.9237 0.9319
0.9319 0.9709 0.9709 0.5094 0.5094 0.8499 0.6554 0.6554 0.6649 0.6071
0.6071 0.5104 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5110.01169335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.10472440
PAW double counting = 3769.88876814 -3761.58407019
entropy T*S EENTRO = -0.05552698
eigenvalues EBANDS = -658.91789443
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.92412045 eV
energy without entropy = -107.86859346 energy(sigma->0) = -107.90561145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9695487E-01 (-0.1599863E-03)
number of electron 53.9999969 magnetization 2.3811667
augmentation part 2.2505413 magnetization 0.7013437
Broyden mixing:
rms(total) = 0.46161E-01 rms(broyden)= 0.45657E-01
rms(prec ) = 0.46390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
10.6866 4.4364 1.9758 1.5738 1.5738 0.5092 0.5092 1.2546 1.2546 0.9434
0.9434 0.8972 0.8972 0.5094 0.5094 0.8378 0.6662 0.6662 0.6954 0.6954
0.6153 0.6153 0.5105 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.61216130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.00378980
PAW double counting = 3770.27662879 -3761.97043424
entropy T*S EENTRO = -0.05587216
eigenvalues EBANDS = -659.31459815
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.02107531 eV
energy without entropy = -107.96520315 energy(sigma->0) = -108.00245126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7227383E-02 (-0.1531468E-03)
number of electron 53.9999969 magnetization 2.1595805
augmentation part 2.2507013 magnetization 0.4755397
Broyden mixing:
rms(total) = 0.33968E-01 rms(broyden)= 0.33512E-01
rms(prec ) = 0.34447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
11.6977 5.1479 2.2021 2.2021 1.6951 1.6951 0.5092 0.5092 0.9151 0.9151
0.9490 0.9490 0.5094 0.5094 1.0314 0.6647 0.6647 0.8047 0.8047 0.7754
0.7046 0.5105 0.6022 0.6022 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.53724143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.99179438
PAW double counting = 3768.91397462 -3760.60539031
entropy T*S EENTRO = -0.05635475
eigenvalues EBANDS = -659.38665715
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.02830269 eV
energy without entropy = -107.97194794 energy(sigma->0) = -108.00951778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.3077443E-01 (-0.5247294E-03)
number of electron 53.9999969 magnetization 2.0798597
augmentation part 2.2521468 magnetization 0.4174182
Broyden mixing:
rms(total) = 0.14600E-01 rms(broyden)= 0.10675E-01
rms(prec ) = 0.11188E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
12.5529 5.8046 2.2362 2.2362 1.7622 1.7622 0.5092 0.5092 0.9189 0.9189
1.0975 0.9183 0.9183 1.0222 1.0222 0.5094 0.5094 0.6651 0.6651 0.7339
0.7339 0.5105 0.6318 0.6051 0.6051 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.45043678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.96203515
PAW double counting = 3767.37739595 -3759.06713868
entropy T*S EENTRO = -0.05812617
eigenvalues EBANDS = -659.47437856
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.05907712 eV
energy without entropy = -108.00095095 energy(sigma->0) = -108.03970173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1809948E-01 (-0.6240689E-04)
number of electron 53.9999969 magnetization 2.0190991
augmentation part 2.2536339 magnetization 0.3859417
Broyden mixing:
rms(total) = 0.14239E-01 rms(broyden)= 0.13203E-01
rms(prec ) = 0.13523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5731
12.9149 5.9886 2.1589 1.9902 1.9902 0.5092 0.5092 1.5513 1.4189 1.4189
0.9198 0.9198 0.9064 0.9064 0.5094 0.5094 1.0153 0.7990 0.7990 0.6642
0.6642 0.5105 0.6255 0.6255 0.6320 0.6209 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.48413414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.95153475
PAW double counting = 3768.32503687 -3760.01522312
entropy T*S EENTRO = -0.05999026
eigenvalues EBANDS = -659.44597266
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.07717660 eV
energy without entropy = -108.01718634 energy(sigma->0) = -108.05717985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7781765E-02 (-0.2050778E-04)
number of electron 53.9999969 magnetization 1.9570806
augmentation part 2.2536929 magnetization 0.3253070
Broyden mixing:
rms(total) = 0.13300E-01 rms(broyden)= 0.13283E-01
rms(prec ) = 0.13617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6219
13.4688 6.4323 2.7349 1.9763 1.9763 1.8379 1.4925 1.4925 0.5092 0.5092
0.9219 0.9219 0.9050 0.9050 0.5094 0.5094 0.9462 0.9462 0.9317 0.6643
0.6643 0.7040 0.7040 0.5105 0.6078 0.6078 0.6283 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.53770718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.94684595
PAW double counting = 3770.08564626 -3761.77646374
entropy T*S EENTRO = -0.06009612
eigenvalues EBANDS = -659.39475549
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.08495837 eV
energy without entropy = -108.02486225 energy(sigma->0) = -108.06492633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4365885E-02 (-0.1603795E-04)
number of electron 53.9999969 magnetization 1.9320221
augmentation part 2.2533241 magnetization 0.2966759
Broyden mixing:
rms(total) = 0.76666E-02 rms(broyden)= 0.73512E-02
rms(prec ) = 0.76312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6504
13.8678 6.8152 3.3590 2.0064 2.0064 1.8920 0.5092 0.5092 1.5250 1.5250
0.9216 0.9216 1.0675 1.0675 0.9032 0.9032 0.5094 0.5094 0.6649 0.6649
0.8245 0.7446 0.7446 0.3959 0.5105 0.6397 0.6397 0.6063 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.52253063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.94242002
PAW double counting = 3770.14418758 -3761.83503561
entropy T*S EENTRO = -0.05996778
eigenvalues EBANDS = -659.40996979
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.08932425 eV
energy without entropy = -108.02935648 energy(sigma->0) = -108.06933499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5783803E-02 (-0.5872285E-05)
number of electron 53.9999969 magnetization 1.9060927
augmentation part 2.2532063 magnetization 0.2690355
Broyden mixing:
rms(total) = 0.55323E-02 rms(broyden)= 0.53873E-02
rms(prec ) = 0.56379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6803
14.1241 7.1270 3.8658 1.9673 1.9673 1.7837 1.7837 0.5092 0.5092 1.4651
1.4651 0.9206 0.9206 0.9099 0.9099 0.5094 0.5094 1.0174 1.0174 0.9134
0.6648 0.6648 0.7549 0.7549 0.3959 0.5105 0.6309 0.6309 0.6027 0.6027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.50383176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.93667013
PAW double counting = 3769.79323295 -3761.48396359
entropy T*S EENTRO = -0.05988133
eigenvalues EBANDS = -659.42890642
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.09510806 eV
energy without entropy = -108.03522672 energy(sigma->0) = -108.07514761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8280981E-02 (-0.5081041E-05)
number of electron 53.9999969 magnetization 1.8933717
augmentation part 2.2527305 magnetization 0.2462621
Broyden mixing:
rms(total) = 0.16470E-02 rms(broyden)= 0.14851E-02
rms(prec ) = 0.15426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
14.3272 7.5144 4.4174 2.0733 2.0733 2.1530 1.9403 1.5475 1.5475 0.5092
0.5092 0.9205 0.9205 1.0549 1.0549 0.9103 0.9103 0.5094 0.5094 0.8611
0.6651 0.6651 0.7602 0.7602 0.3959 0.5105 0.6821 0.6460 0.6460 0.6022
0.6022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.49307928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.92850118
PAW double counting = 3769.25623800 -3760.94701338
entropy T*S EENTRO = -0.05920778
eigenvalues EBANDS = -659.44039974
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.10338904 eV
energy without entropy = -108.04418126 energy(sigma->0) = -108.08365311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6646735E-02 (-0.1983437E-05)
number of electron 53.9999969 magnetization 1.8854123
augmentation part 2.2527220 magnetization 0.2374470
Broyden mixing:
rms(total) = 0.20325E-02 rms(broyden)= 0.19921E-02
rms(prec ) = 0.20711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7363
14.4852 7.8069 4.9471 2.4791 2.0167 2.0167 2.0301 0.5092 0.5092 1.4879
1.4879 1.2900 0.9204 0.9204 0.9129 0.9129 0.5094 0.5094 1.0156 1.0156
0.8775 0.6650 0.6650 0.7555 0.7555 0.3959 0.5105 0.6509 0.6509 0.6482
0.6024 0.6024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.48208961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.92178975
PAW double counting = 3768.97857700 -3760.66947583
entropy T*S EENTRO = -0.05916068
eigenvalues EBANDS = -659.45124836
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.11003577 eV
energy without entropy = -108.05087509 energy(sigma->0) = -108.09031554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4667506E-02 (-0.1173571E-05)
number of electron 53.9999969 magnetization 1.8808875
augmentation part 2.2527307 magnetization 0.2335650
Broyden mixing:
rms(total) = 0.16155E-02 rms(broyden)= 0.16147E-02
rms(prec ) = 0.16741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7598
14.5851 8.0782 5.3913 2.8710 2.0399 2.0399 2.0818 0.5092 0.5092 1.4934
1.4934 1.5563 0.9203 0.9203 1.0602 1.0602 0.9119 0.9119 0.5094 0.5094
0.8757 0.8757 0.6650 0.6650 0.7541 0.7541 0.3959 0.5105 0.6484 0.6484
0.6055 0.6055 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.48508950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91724527
PAW double counting = 3769.11208629 -3760.80309999
entropy T*S EENTRO = -0.05920363
eigenvalues EBANDS = -659.44821367
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.11470328 eV
energy without entropy = -108.05549965 energy(sigma->0) = -108.09496873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3052819E-02 (-0.1064824E-05)
number of electron 53.9999969 magnetization 1.8792867
augmentation part 2.2527729 magnetization 0.2332951
Broyden mixing:
rms(total) = 0.73428E-03 rms(broyden)= 0.66155E-03
rms(prec ) = 0.68422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7975
14.6818 8.6251 5.9200 3.4595 2.0552 2.0552 2.0048 2.0048 0.5092 0.5092
1.4807 1.4807 0.9204 0.9204 0.5094 0.5094 0.9123 0.9123 1.0055 1.0055
1.0151 1.0151 0.6650 0.6650 0.7488 0.7488 0.3959 0.7467 0.5105 0.6484
0.6484 0.6050 0.6050 0.6167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.48758337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91437352
PAW double counting = 3769.24156697 -3760.93264713
entropy T*S EENTRO = -0.05928470
eigenvalues EBANDS = -659.44575335
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.11775610 eV
energy without entropy = -108.05847140 energy(sigma->0) = -108.09799453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1230091E-02 (-0.5869738E-06)
number of electron 53.9999969 magnetization 1.8782711
augmentation part 2.2528699 magnetization 0.2341798
Broyden mixing:
rms(total) = 0.72255E-03 rms(broyden)= 0.71482E-03
rms(prec ) = 0.74879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8038
14.7370 8.9513 6.1872 3.7322 2.0643 2.0643 2.0113 2.0113 0.5092 0.5092
1.4469 1.4469 0.9204 0.9204 0.5094 0.5094 0.9121 0.9121 1.1446 1.1446
1.0324 0.9536 0.9536 0.6650 0.6650 0.3959 0.7497 0.7497 0.5105 0.6571
0.6571 0.6741 0.6043 0.6043 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.48323713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91309283
PAW double counting = 3769.25604943 -3760.94715574
entropy T*S EENTRO = -0.05941487
eigenvalues EBANDS = -659.44989266
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.11898619 eV
energy without entropy = -108.05957132 energy(sigma->0) = -108.09918123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6109733E-03 (-0.4231928E-06)
number of electron 53.9999969 magnetization 1.8773635
augmentation part 2.2529008 magnetization 0.2336300
Broyden mixing:
rms(total) = 0.88329E-03 rms(broyden)= 0.87608E-03
rms(prec ) = 0.92458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8306
14.7945 9.2898 6.4799 3.9824 2.4114 2.0264 2.0264 1.9451 1.9451 0.5092
0.5092 1.4663 1.4663 0.9204 0.9204 0.5094 0.5094 0.9119 0.9119 1.1045
1.0169 1.0169 0.6650 0.6650 0.8447 0.8447 0.7528 0.7528 0.3959 0.5105
0.6816 0.6486 0.6486 0.6050 0.6050 0.6088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.47408191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91221477
PAW double counting = 3769.21965515 -3760.91070665
entropy T*S EENTRO = -0.05944301
eigenvalues EBANDS = -659.45880747
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.11959716 eV
energy without entropy = -108.06015415 energy(sigma->0) = -108.09978282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3559773E-03 (-0.3450407E-06)
number of electron 53.9999969 magnetization 1.8772220
augmentation part 2.2528129 magnetization 0.2318715
Broyden mixing:
rms(total) = 0.18022E-03 rms(broyden)= 0.17228E-03
rms(prec ) = 0.17641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8439
14.8275 9.6349 6.6720 4.3183 2.8049 2.0332 2.0332 1.9862 1.9862 0.5092
0.5092 1.4729 1.4729 0.9204 0.9204 1.1071 1.1071 0.9117 0.9117 0.5094
0.5094 1.0205 0.8852 0.8852 0.6650 0.6650 0.3959 0.7572 0.7572 0.5105
0.6882 0.6789 0.6789 0.6044 0.6044 0.6353 0.6353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.46790785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91169709
PAW double counting = 3769.20017846 -3760.89115205
entropy T*S EENTRO = -0.05933088
eigenvalues EBANDS = -659.46500988
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.11995314 eV
energy without entropy = -108.06062226 energy(sigma->0) = -108.10017618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1124918E-03 (-0.1302615E-06)
number of electron 53.9999969 magnetization 1.8772712
augmentation part 2.2528058 magnetization 0.2317067
Broyden mixing:
rms(total) = 0.23895E-03 rms(broyden)= 0.23608E-03
rms(prec ) = 0.24770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8253
14.8365 9.7411 6.7269 4.4370 2.7949 2.0426 2.0426 1.9728 1.9728 0.5092
0.5092 1.4735 1.4735 0.9204 0.9204 1.1311 1.1311 0.9116 0.9116 0.5094
0.5094 1.0764 0.8920 0.8920 0.6650 0.6650 0.3959 0.7718 0.7718 0.7330
0.7330 0.5105 0.6520 0.6520 0.6040 0.6040 0.6405 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.46685759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91159804
PAW double counting = 3769.20015361 -3760.89111437
entropy T*S EENTRO = -0.05931534
eigenvalues EBANDS = -659.46610194
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.12006563 eV
energy without entropy = -108.06075029 energy(sigma->0) = -108.10029385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3317175E-04 (-0.3773556E-07)
number of electron 53.9999969 magnetization 1.8773090
augmentation part 2.2528164 magnetization 0.2319137
Broyden mixing:
rms(total) = 0.12849E-03 rms(broyden)= 0.12780E-03
rms(prec ) = 0.13442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8361
14.8429 9.8709 6.7846 4.6290 2.8361 2.2294 2.0470 2.0470 1.7869 1.7869
0.5092 0.5092 1.4883 1.4883 0.9204 0.9204 0.5094 0.5094 1.1136 1.1136
0.9118 0.9118 0.9791 0.9005 0.9005 0.6650 0.6650 0.3959 0.7637 0.7637
0.8224 0.5105 0.6954 0.6557 0.6557 0.6045 0.6045 0.6405 0.6186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.46654832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91156556
PAW double counting = 3769.19958156 -3760.89054902
entropy T*S EENTRO = -0.05932746
eigenvalues EBANDS = -659.46639310
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.12009880 eV
energy without entropy = -108.06077134 energy(sigma->0) = -108.10032298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4779836E-04 (-0.5089621E-07)
number of electron 53.9999969 magnetization 1.8772868
augmentation part 2.2528244 magnetization 0.2320955
Broyden mixing:
rms(total) = 0.28691E-04 rms(broyden)= 0.26170E-04
rms(prec ) = 0.27358E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8338
14.8449 9.9439 6.8227 4.8062 3.1020 2.3376 2.0319 2.0319 1.9143 1.9143
0.5092 0.5092 1.4913 1.4913 1.1260 1.1260 0.9204 0.9204 0.5094 0.5094
0.9118 0.9118 1.0165 0.8762 0.8762 0.3959 0.6650 0.6650 0.8347 0.8347
0.7649 0.7649 0.5105 0.6921 0.6541 0.6541 0.6044 0.6044 0.6376 0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.46639693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91152813
PAW double counting = 3769.20568909 -3760.89666136
entropy T*S EENTRO = -0.05934139
eigenvalues EBANDS = -659.46653610
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.12014660 eV
energy without entropy = -108.06080521 energy(sigma->0) = -108.10036614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1089537E-04 (-0.1578768E-07)
number of electron 53.9999969 magnetization 1.8772577
augmentation part 2.2528233 magnetization 0.2320819
Broyden mixing:
rms(total) = 0.26038E-04 rms(broyden)= 0.25966E-04
rms(prec ) = 0.26938E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8176
14.8467 9.9632 6.8445 4.8724 3.2779 2.0384 2.0384 2.0985 2.0985 0.5092
0.5092 1.4920 1.4920 1.5355 1.5355 0.9204 0.9204 0.5094 0.5094 0.9118
0.9118 1.0825 1.0825 0.9166 0.9166 0.9215 0.3959 0.6650 0.6650 0.8383
0.7643 0.7643 0.7602 0.5105 0.6582 0.6582 0.6578 0.6113 0.6113 0.6025
0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.46636611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91151838
PAW double counting = 3769.21009938 -3760.90107262
entropy T*S EENTRO = -0.05934224
eigenvalues EBANDS = -659.46656624
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.12015750 eV
energy without entropy = -108.06081526 energy(sigma->0) = -108.10037675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3925330E-05 (-0.5899453E-08)
number of electron 53.9999969 magnetization 1.8772577
augmentation part 2.2528233 magnetization 0.2320819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.46619377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91150790
PAW double counting = 3769.20787565 -3760.89884818
entropy T*S EENTRO = -0.05934104
eigenvalues EBANDS = -659.46673393
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.12016142 eV
energy without entropy = -108.06082038 energy(sigma->0) = -108.10038108
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6736 2 -59.5155 3 -59.4048 4 -59.3963 5 -59.5982
6 -59.5133 7 -42.6998 8 -42.7056 9 -42.5474 10 -41.8790
11 -42.0588 12 -41.6962 13 -42.3935 14 -42.3722 15 -42.3527
16 -42.0909 17 -42.2966 18 -42.2120 19 -80.1674 20 -80.3441
21 -80.1838
E-fermi : -5.3848 XC(G=0): -0.2847 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7972 1.00000
2 -23.9357 1.00000
3 -23.8137 1.00000
4 -19.1304 1.00000
5 -16.7514 1.00000
6 -16.5458 1.00000
7 -16.5444 1.00000
8 -14.9576 1.00000
9 -12.8920 1.00000
10 -11.7509 1.00000
11 -11.2752 1.00000
12 -10.9366 1.00000
13 -10.8543 1.00000
14 -10.7794 1.00000
15 -10.7582 1.00000
16 -10.3753 1.00000
17 -10.1499 1.00000
18 -9.6566 1.00000
19 -9.6310 1.00000
20 -9.2690 1.00000
21 -7.7948 1.00000
22 -7.3613 1.00000
23 -6.8434 1.00000
24 -6.7776 1.00000
25 -6.7629 1.00000
26 -6.7415 1.00000
27 -6.1852 1.00000
28 -5.5135 0.93862
29 -2.9016 -0.00000
30 -1.5970 -0.00000
31 -0.6738 -0.00000
32 -0.4133 -0.00000
33 -0.2731 -0.00000
34 -0.2303 -0.00000
35 -0.0364 0.00000
36 0.0859 0.00000
37 0.1683 0.00000
38 0.2186 0.00000
39 0.2450 0.00000
40 0.2916 0.00000
41 0.3493 0.00000
42 0.3667 0.00000
43 0.3779 0.00000
44 0.4148 0.00000
45 0.4742 0.00000
46 0.4964 0.00000
47 0.5259 0.00000
48 0.5348 0.00000
49 0.5771 0.00000
50 0.6063 0.00000
51 0.6295 0.00000
52 0.6720 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6656 1.00000
2 -23.6464 1.00000
3 -22.9076 1.00000
4 -19.0492 1.00000
5 -16.7282 1.00000
6 -16.5103 1.00000
7 -16.2685 1.00000
8 -14.8427 1.00000
9 -12.7019 1.00000
10 -11.6837 1.00000
11 -11.2323 1.00000
12 -10.8850 1.00000
13 -10.7592 1.00000
14 -10.5202 1.00000
15 -10.5045 1.00000
16 -10.3360 1.00000
17 -10.0913 1.00000
18 -9.6222 1.00000
19 -9.2099 1.00000
20 -9.1138 1.00000
21 -7.5455 1.00000
22 -7.2083 1.00000
23 -6.7404 1.00000
24 -6.5195 1.00000
25 -6.0052 1.00005
26 -5.3942 0.53974
27 -5.3899 0.52159
28 -4.4724 -0.00000
29 -2.6965 -0.00000
30 -1.3170 -0.00000
31 -0.5659 -0.00000
32 -0.3524 -0.00000
33 -0.2019 -0.00000
34 -0.1209 -0.00000
35 -0.0050 0.00000
36 0.1593 0.00000
37 0.2067 0.00000
38 0.2464 0.00000
39 0.2802 0.00000
40 0.3316 0.00000
41 0.3708 0.00000
42 0.3814 0.00000
43 0.4155 0.00000
44 0.4415 0.00000
45 0.4856 0.00000
46 0.5222 0.00000
47 0.5533 0.00000
48 0.5687 0.00000
49 0.5743 0.00000
50 0.6163 0.00000
51 0.6490 0.00000
52 0.6760 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.740 27.550 -0.000 0.012 0.015 -0.001 0.021 0.028
27.550 38.453 -0.000 0.016 0.021 -0.001 0.029 0.038
-0.000 -0.000 4.366 0.004 -0.003 8.147 0.008 -0.005
0.012 0.016 0.004 4.372 -0.001 0.008 8.158 -0.002
0.015 0.021 -0.003 -0.001 4.369 -0.005 -0.002 8.152
-0.001 -0.001 8.147 0.008 -0.005 15.211 0.014 -0.010
0.021 0.029 0.008 8.158 -0.002 0.014 15.231 -0.003
0.028 0.038 -0.005 -0.002 8.152 -0.010 -0.003 15.221
pseudopotential strength for first ion, spin component: 2
19.689 27.478 -0.005 -0.004 0.010 -0.009 -0.008 0.018
27.478 38.354 -0.007 -0.006 0.014 -0.013 -0.011 0.025
-0.005 -0.007 4.350 -0.000 -0.002 8.116 -0.000 -0.004
-0.004 -0.006 -0.000 4.346 -0.004 -0.000 8.109 -0.008
0.010 0.014 -0.002 -0.004 4.347 -0.004 -0.008 8.112
-0.009 -0.013 8.116 -0.000 -0.004 15.152 -0.000 -0.008
-0.008 -0.011 -0.000 8.109 -0.008 -0.000 15.139 -0.014
0.018 0.025 -0.004 -0.008 8.112 -0.008 -0.014 15.145
total augmentation occupancy for first ion, spin component: 1
5.915 -2.628 -0.050 -1.613 -1.504 0.049 0.523 0.574
-2.628 1.550 0.192 1.082 1.098 -0.073 -0.283 -0.352
-0.050 0.192 3.504 -0.929 0.469 -1.008 0.277 -0.124
-1.613 1.082 -0.929 2.246 0.378 0.278 -0.496 -0.108
-1.504 1.098 0.469 0.378 2.711 -0.129 -0.112 -0.724
0.049 -0.073 -1.008 0.278 -0.129 0.309 -0.084 0.038
0.523 -0.283 0.277 -0.496 -0.112 -0.084 0.131 0.041
0.574 -0.352 -0.124 -0.108 -0.724 0.038 0.041 0.218
total augmentation occupancy for first ion, spin component: 2
0.463 -0.265 0.066 -0.051 0.020 -0.024 0.001 -0.007
-0.265 0.209 -0.008 0.276 0.062 0.010 -0.031 -0.007
0.066 -0.008 0.093 0.047 0.031 -0.039 0.008 -0.008
-0.051 0.276 0.047 0.576 0.189 0.008 -0.070 -0.015
0.020 0.062 0.031 0.189 0.127 -0.007 -0.015 -0.027
-0.024 0.010 -0.039 0.008 -0.007 0.014 -0.005 0.002
0.001 -0.031 0.008 -0.070 -0.015 -0.005 0.011 0.000
-0.007 -0.007 -0.008 -0.015 -0.027 0.002 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 1089.04961 1821.74261 279.67982 343.33493 -480.25359 -155.34953
Hartree 1707.93896 2288.47702 1113.05038 227.82854 -374.96256 -152.90666
E(xc) -212.21232 -211.64652 -212.98066 0.49328 -0.27192 0.15390
Local -3361.50567 -4668.20899 -1970.07036 -564.62081 855.10479 308.95608
n-local -84.52144 -83.07098 -87.20223 1.74762 -2.26124 -1.45317
augment 12.46780 12.13141 13.89154 -0.63418 0.05569 0.24165
Kinetic 842.89838 829.96594 860.04744 -14.48622 0.69695 -1.99638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9405333 -9.6653575 -2.6399228 -6.3368466 -1.8918763 -2.3541084
in kB -0.6596342 -1.2904681 -0.3524687 -0.8460627 -0.2525934 -0.3143083
external PRESSURE = -0.7675236 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.189E+03 -.962E+01 -.954E+02 0.187E+03 0.126E+02 0.939E+02 -.127E+01 -.564E+01 0.147E+00 -.198E-04 0.231E-04 0.282E-05
-.810E+02 -.427E+01 0.881E+02 0.826E+02 0.428E+01 -.883E+02 0.292E+01 0.263E+01 -.525E+00 -.917E-05 0.220E-04 -.248E-04
-.119E+03 -.144E+03 0.107E+02 0.120E+03 0.143E+03 -.119E+02 -.235E+01 -.127E+01 0.111E+01 0.817E-05 0.360E-04 -.982E-05
0.109E+03 0.129E+03 -.105E+03 -.114E+03 -.130E+03 0.107E+03 0.620E+01 0.991E+00 -.243E+01 -.430E-04 0.180E-04 0.158E-04
-.483E+02 -.815E+02 0.122E+02 0.495E+02 0.832E+02 -.124E+02 -.317E+01 -.402E+01 0.597E+00 0.280E-04 0.113E-04 -.422E-05
0.134E+03 -.155E+03 -.227E+02 -.136E+03 0.159E+03 0.226E+02 0.147E+01 -.542E+01 -.292E-01 -.189E-04 0.480E-05 -.414E-05
0.625E+01 0.130E+01 0.804E+02 -.881E+01 -.226E+01 -.855E+02 0.228E+01 0.914E+00 0.521E+01 -.358E-05 0.428E-05 -.324E-05
-.590E+01 -.646E+02 0.360E+02 0.505E+01 0.693E+02 -.393E+02 0.105E+01 -.459E+01 0.327E+01 0.128E-05 0.110E-05 0.455E-06
-.529E+02 -.246E+02 -.441E+02 0.560E+02 0.252E+02 0.483E+02 -.339E+01 -.308E+00 -.444E+01 -.110E-05 0.600E-05 -.378E-05
0.113E+02 0.700E+02 -.439E+02 -.109E+02 -.754E+02 0.469E+02 0.386E-01 0.501E+01 -.292E+01 -.649E-05 0.153E-04 -.365E-05
0.247E+02 -.205E+02 -.706E+02 -.257E+02 0.248E+02 0.745E+02 0.764E+00 -.435E+01 -.366E+01 -.547E-05 -.764E-05 -.874E-05
0.681E+02 0.310E+02 0.283E+02 -.726E+02 -.310E+02 -.323E+02 0.440E+01 -.798E-01 0.386E+01 0.476E-05 0.567E-05 0.114E-04
-.589E+02 0.104E+02 0.132E+01 0.648E+02 -.125E+02 -.129E+01 -.547E+01 0.181E+01 -.200E-01 0.713E-05 0.353E-05 -.113E-05
0.900E+01 -.364E+02 0.539E+02 -.103E+02 0.391E+02 -.593E+02 0.118E+01 -.263E+01 0.498E+01 0.832E-05 0.250E-05 -.260E-05
0.579E+01 -.472E+02 -.445E+02 -.676E+01 0.511E+02 0.492E+02 0.850E+00 -.364E+01 -.435E+01 0.797E-05 0.281E-05 0.149E-05
0.810E+02 -.211E+02 0.266E+01 -.872E+02 0.210E+02 -.301E+01 0.578E+01 -.135E+00 0.360E+00 -.277E-05 0.191E-05 -.380E-07
0.432E+01 -.465E+02 -.679E+02 -.274E+01 0.488E+02 0.733E+02 -.159E+01 -.193E+01 -.519E+01 -.563E-05 0.183E-05 -.165E-05
0.965E+01 -.629E+02 0.448E+02 -.779E+01 0.666E+02 -.489E+02 -.223E+01 -.341E+01 0.407E+01 -.465E-05 0.250E-05 -.922E-06
-.193E+03 0.219E+03 0.423E+02 0.214E+03 -.239E+03 -.588E+02 -.200E+02 0.213E+02 0.176E+02 -.112E-03 0.109E-04 0.440E-04
0.123E+03 0.136E+03 -.179E+02 -.143E+03 -.162E+03 0.214E+02 0.216E+02 0.276E+02 -.385E+01 0.483E-04 0.148E-04 -.155E-05
0.143E+03 0.664E+02 0.854E+02 -.152E+03 -.952E+02 -.966E+02 0.920E+01 0.320E+02 0.126E+02 -.484E-04 -.269E-05 0.469E-05
-----------------------------------------------------------------------------------------------
-.183E+02 -.549E+02 -.264E+02 -.284E-13 -.284E-13 0.426E-13 0.183E+02 0.549E+02 0.264E+02 -.167E-03 0.178E-03 0.103E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.44727 9.86094 10.70129 -3.779437 -2.652865 -1.281383
6.51739 11.20198 9.39888 4.532355 2.634583 -0.710015
7.20443 12.41264 9.64776 -1.233826 -2.878268 -0.060906
4.67563 7.91985 11.37009 1.185599 -0.057747 -0.583431
24.58534 10.20026 9.70171 -1.954179 -2.362512 0.394871
4.22472 11.37261 10.30784 -0.474667 -1.384340 -0.186126
6.06644 11.04082 8.41659 -0.283793 -0.052440 0.174098
7.00989 13.28962 9.02725 0.206342 0.059067 -0.027875
7.86121 12.48565 10.53001 -0.323331 0.262871 -0.206564
4.68474 6.97851 11.91702 0.421033 -0.378717 0.101078
4.54537 8.74628 12.07153 -0.267206 -0.021332 0.237802
3.85115 7.91867 10.65599 -0.055326 0.011688 -0.119528
25.61973 9.86251 9.70481 0.461517 -0.267747 0.007624
24.36690 10.70017 8.75947 -0.155471 0.166633 -0.456722
24.42746 10.89555 10.52664 -0.119457 0.240924 0.376590
3.13858 11.38956 10.24371 -0.412165 -0.215905 0.011585
4.53741 11.73186 11.28728 -0.011025 0.345721 0.277276
4.64588 12.01632 9.53308 -0.364680 0.265395 -0.027691
5.97871 8.09179 10.63755 0.722663 0.903159 1.075682
23.67183 9.02873 9.86423 1.761093 2.214682 -0.337652
4.71342 9.97175 10.11826 0.143961 3.167149 1.341287
-----------------------------------------------------------------------------------
total drift: -0.000444 -0.006631 -0.011414
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -108.1201614208 eV
energy without entropy= -108.0608203840 energy(sigma->0) = -108.10038108
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.3584150E+01 (-0.6324060E+02)
number of electron 53.9999937 magnetization 1.7505891
augmentation part 2.5607196 magnetization 1.7721850
free energy = -0.104536007386E+03 energy without entropy= -0.104549956987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2802094E+00 (-0.5813753E+01)
number of electron 53.9999956 magnetization 1.6975356
augmentation part 2.3422902 magnetization 1.3428634
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6325
0.6325
free energy = -0.104816216742E+03 energy without entropy= -0.104708627343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4019478E+00 (-0.1931603E+01)
number of electron 53.9999937 magnetization 1.6167383
augmentation part 2.6217783 magnetization 1.5926143
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6478
0.9063 0.3894
free energy = -0.104414268921E+03 energy without entropy= -0.104428859184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1034530E+01 (-0.1319815E+00)
number of electron 53.9999948 magnetization 1.6275785
augmentation part 2.4039906 magnetization -0.0955540
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4919
0.6745 0.6149 0.1862
free energy = -0.103379739057E+03 energy without entropy= -0.103318505257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1019103E+01 (-0.5300630E-01)
number of electron 53.9999948 magnetization 1.6566794
augmentation part 2.4217397 magnetization -0.1923737
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
0.7631 0.7631 0.6937 0.3311
free energy = -0.104398842022E+03 energy without entropy= -0.104356383913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5245384E+00 (-0.4977009E-01)
number of electron 53.9999947 magnetization 1.6778686
augmentation part 2.4528331 magnetization -0.1440954
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7537
0.9959 0.9959 0.3097 0.7336 0.7336
free energy = -0.104923380397E+03 energy without entropy= -0.104910985379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1176095E+00 (-0.1251258E-01)
number of electron 53.9999948 magnetization 1.7118287
augmentation part 2.4506542 magnetization -0.1302242
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9224
1.4165 1.4165 0.3151 0.8361 0.8361 0.7144
free energy = -0.105040989941E+03 energy without entropy= -0.105064716868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1989606E-02 (-0.1337498E-01)
number of electron 53.9999947 magnetization 1.7326480
augmentation part 2.4536763 magnetization -0.0458699
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
1.4525 1.4525 0.3146 0.9142 0.9142 0.7420 0.7420
free energy = -0.105039000335E+03 energy without entropy= -0.105058902816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2082320E-01 (-0.3614000E-02)
number of electron 53.9999945 magnetization 1.7233774
augmentation part 2.4723236 magnetization 0.1600248
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9564
1.3658 1.3658 1.5369 0.9940 0.3145 0.7410 0.7410 0.5927
free energy = -0.105059823536E+03 energy without entropy= -0.105032464229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2233368E-02 (-0.2875279E-02)
number of electron 53.9999946 magnetization 1.7249914
augmentation part 2.4638276 magnetization 0.0092078
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0155
1.5557 1.5557 1.8570 0.3145 0.8220 0.8220 0.9491 0.6317 0.6317
free energy = -0.105057590168E+03 energy without entropy= -0.105025126062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5165475E-01 (-0.1219843E-02)
number of electron 53.9999945 magnetization 1.7132158
augmentation part 2.4701557 magnetization 0.1121325
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0635
1.9463 1.9463 1.8459 0.9454 0.9454 0.9129 0.3144 0.6180 0.6180 0.5426
free energy = -0.105005935417E+03 energy without entropy= -0.104961534995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9761564E-01 (-0.6424995E-02)
number of electron 53.9999943 magnetization 1.6960266
augmentation part 2.4858066 magnetization 0.4115950
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.0853 2.0853 1.8779 0.9717 0.9717 0.9077 0.3145 0.6369 0.6369 0.6214
0.6214
free energy = -0.105103551053E+03 energy without entropy= -0.105037857765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6567886E-01 (-0.2422163E-02)
number of electron 53.9999945 magnetization 1.7002255
augmentation part 2.4605599 magnetization 0.0458145
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0399
2.1007 2.1007 1.9999 0.9383 0.9383 0.3145 0.8468 0.6757 0.6757 0.5766
0.6556 0.6556
free energy = -0.105169229918E+03 energy without entropy= -0.105115109592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1791690E-01 (-0.5130316E-03)
number of electron 53.9999945 magnetization 1.6998951
augmentation part 2.4656144 magnetization 0.1046267
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0036
2.0805 2.0805 2.0406 0.9418 0.9418 0.3145 0.7978 0.7769 0.7769 0.6035
0.6329 0.6329 0.4260
free energy = -0.105187146823E+03 energy without entropy= -0.105128557423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3177332E-02 (-0.1449562E-03)
number of electron 53.9999945 magnetization 1.6959384
augmentation part 2.4673607 magnetization 0.1262354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0601
2.1186 2.1186 2.1243 1.0824 0.9873 0.9873 0.9143 0.9143 0.3145 0.8209
0.5914 0.5914 0.6378 0.6378
free energy = -0.105183969491E+03 energy without entropy= -0.105124366715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1188347E-01 (-0.2341847E-03)
number of electron 53.9999945 magnetization 1.6963667
augmentation part 2.4598116 magnetization 0.0117677
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
2.1822 2.1822 1.3434 2.1116 0.9298 0.9298 0.9877 0.9877 0.3145 0.9098
0.6117 0.6117 0.6893 0.6893 0.5994
free energy = -0.105195852962E+03 energy without entropy= -0.105141054899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3200225E-02 (-0.4275725E-03)
number of electron 53.9999945 magnetization 1.7015042
augmentation part 2.4591732 magnetization 0.0070722
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
2.2048 2.2048 1.5210 2.0183 1.0172 1.0172 1.2099 0.9024 0.9024 0.3145
0.9463 0.5790 0.5790 0.7787 0.6343 0.6343
free energy = -0.105199053187E+03 energy without entropy= -0.105142447091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1430749E-02 (-0.4372979E-03)
number of electron 53.9999945 magnetization 1.7068924
augmentation part 2.4623378 magnetization 0.0508288
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0999
1.6580 2.2037 2.2037 1.9767 1.0994 1.0994 1.0789 1.0789 0.9940 0.9940
0.3145 0.5854 0.5854 0.7735 0.7735 0.6755 0.6042
free energy = -0.105200483937E+03 energy without entropy= -0.105140104904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6114998E-02 (-0.2921956E-03)
number of electron 53.9999945 magnetization 1.7073756
augmentation part 2.4645261 magnetization 0.0777697
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0719
2.1910 2.1910 1.5266 1.9554 1.4105 1.0837 1.0837 0.9804 0.9804 0.3145
0.8850 0.8850 0.5854 0.5854 0.7660 0.6514 0.6130 0.6050
free energy = -0.105206598935E+03 energy without entropy= -0.105144176157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2958351E-02 (-0.3269196E-04)
number of electron 53.9999945 magnetization 1.7076450
augmentation part 2.4643828 magnetization 0.0760570
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0439
2.1933 2.1933 1.6355 1.9393 1.4459 1.0808 1.0808 0.9679 0.9679 0.3145
0.8992 0.8992 0.5853 0.5853 0.7452 0.6520 0.6130 0.5178 0.5178
free energy = -0.105209557286E+03 energy without entropy= -0.105147232018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.4939017E-03 (-0.1230269E-04)
number of electron 53.9999945 magnetization 1.7059786
augmentation part 2.4644175 magnetization 0.0755974
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1815
2.3418 2.3418 2.1457 2.1457 2.0241 1.4740 1.4740 1.0792 1.0792 0.3145
0.8850 0.8850 0.8324 0.8124 0.8124 0.5859 0.5859 0.6362 0.6362 0.5383
free energy = -0.105210051188E+03 energy without entropy= -0.105147654736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1707290E-03 (-0.6561156E-03)
number of electron 53.9999945 magnetization 1.7093457
augmentation part 2.4642917 magnetization 0.0741746
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1956
2.3575 2.3575 2.1147 2.1147 2.1595 2.1595 1.4749 1.0633 1.0633 0.3145
0.8699 0.8699 0.8551 0.8551 0.6917 0.6917 0.5877 0.5877 0.6538 0.6538
0.6126
free energy = -0.105210221917E+03 energy without entropy= -0.105147746207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3784190E-02 (-0.1553302E-03)
number of electron 53.9999944 magnetization 1.7146980
augmentation part 2.4652244 magnetization 0.0915788
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
2.3988 2.3988 2.1046 2.1046 2.4101 2.2810 1.5069 1.0537 1.0537 0.9423
0.9423 0.8202 0.8202 0.3145 0.8346 0.8346 0.5876 0.5876 0.7157 0.6284
0.6284 0.5680
free energy = -0.105214006106E+03 energy without entropy= -0.105150540239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4343644E-02 (-0.1141540E-03)
number of electron 53.9999944 magnetization 1.7201752
augmentation part 2.4667534 magnetization 0.1179007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
2.4167 2.4167 2.1044 2.1044 2.2656 2.2656 2.1168 1.0432 1.0432 1.1992
1.1992 0.8629 0.8629 0.3145 0.8630 0.8630 0.5869 0.5869 0.6586 0.6586
0.6110 0.5970 0.5970
free energy = -0.105218349750E+03 energy without entropy= -0.105153913279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5694886E-02 (-0.3938640E-04)
number of electron 53.9999944 magnetization 1.7248550
augmentation part 2.4676822 magnetization 0.1394562
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
2.4199 2.4199 2.1061 2.1061 2.3767 2.3767 2.2944 1.4970 1.0396 1.0396
1.0935 0.8972 0.8972 0.3145 0.8783 0.8783 0.5871 0.5871 0.6683 0.6683
0.6757 0.6380 0.6380 0.5944
free energy = -0.105224044637E+03 energy without entropy= -0.105159050129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3607942E-02 (-0.1266228E-04)
number of electron 53.9999944 magnetization 1.7305357
augmentation part 2.4668338 magnetization 0.1322386
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
2.4144 2.4144 3.4304 2.1066 2.1066 2.1877 2.1877 1.6453 1.0399 1.0399
1.1403 1.0067 1.0067 0.8454 0.8454 0.3145 0.5869 0.5869 0.7651 0.7651
0.6704 0.6704 0.6002 0.6385 0.6385
free energy = -0.105227652579E+03 energy without entropy= -0.105163338260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2381005E-02 (-0.1553161E-04)
number of electron 53.9999944 magnetization 1.7345787
augmentation part 2.4666798 magnetization 0.1327216
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
4.0318 2.4125 2.4125 2.1063 2.1063 2.1618 2.1618 1.6408 1.6408 1.0382
1.0382 1.0391 0.9417 0.9417 0.8685 0.8685 0.3145 0.5869 0.5869 0.6965
0.6965 0.6894 0.6894 0.6037 0.6306 0.6306
free energy = -0.105230033584E+03 energy without entropy= -0.105165850491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1275999E-02 (-0.4020357E-05)
number of electron 53.9999944 magnetization 1.7391952
augmentation part 2.4669056 magnetization 0.1401904
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3087
4.4851 2.4122 2.4122 2.1055 2.1055 2.5320 1.8564 1.8564 1.4370 1.4370
1.0382 1.0382 1.0115 1.0115 0.8496 0.8496 0.3145 0.5869 0.5869 0.7778
0.7778 0.6846 0.6846 0.6333 0.6333 0.6082 0.6082
free energy = -0.105231309583E+03 energy without entropy= -0.105167029797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1263575E-02 (-0.4423065E-05)
number of electron 53.9999944 magnetization 1.7427360
augmentation part 2.4665907 magnetization 0.1392544
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3639
5.4318 2.4123 2.4123 3.0723 2.1055 2.1055 1.8237 1.8237 1.7406 1.7406
1.0378 1.0378 0.9800 0.9800 0.8712 0.8712 0.3145 0.5869 0.5869 0.8351
0.8351 0.6975 0.6975 0.7240 0.6259 0.6259 0.6071 0.6071
free energy = -0.105232573158E+03 energy without entropy= -0.105168604346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7488540E-03 (-0.1727417E-05)
number of electron 53.9999944 magnetization 1.7455258
augmentation part 2.4665875 magnetization 0.1420694
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
5.9407 2.4123 2.4123 2.9477 2.1054 2.1054 2.2215 1.8138 1.7388 1.7388
1.0376 1.0376 1.1113 1.0170 1.0170 0.3145 0.8612 0.8612 0.5869 0.5869
0.7603 0.7603 0.7213 0.7213 0.6347 0.6347 0.6747 0.6265 0.5959
free energy = -0.105233322012E+03 energy without entropy= -0.105169393162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 31) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5181379E-03 (-0.1090475E-05)
number of electron 53.9999944 magnetization 1.7477229
augmentation part 2.4666252 magnetization 0.1443727
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
6.8847 2.4124 2.4124 2.9121 2.9121 2.1050 2.1050 2.0968 1.6378 1.4758
1.4758 1.0375 1.0375 1.0197 1.0197 0.3145 0.8689 0.8689 0.5869 0.5869
0.8488 0.8488 0.7096 0.7096 0.7111 0.7111 0.6324 0.6324 0.6057 0.6057
free energy = -0.105233840150E+03 energy without entropy= -0.105169898171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 32) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3143570E-03 (-0.5736798E-06)
number of electron 53.9999944 magnetization 1.7489916
augmentation part 2.4666212 magnetization 0.1452434
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
7.5001 2.4124 2.4124 2.9325 2.9325 2.1048 2.1048 2.4052 1.6059 1.6059
1.4938 1.0372 1.0372 1.0427 1.0427 0.3145 0.8652 0.8652 0.9119 0.9119
0.5869 0.5869 0.7041 0.7041 0.7417 0.7417 0.6331 0.6331 0.6308 0.6308
0.5988
free energy = -0.105234154507E+03 energy without entropy= -0.105170202056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 33) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1614270E-03 (-0.2204921E-06)
number of electron 53.9999944 magnetization 1.7511782
augmentation part 2.4666554 magnetization 0.1479099
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
7.9045 2.4124 2.4124 3.1799 2.7025 2.7025 2.1048 2.1048 1.7038 1.5119
1.5119 1.0370 1.0370 1.1931 1.1931 0.9886 0.9886 0.8653 0.8653 0.3145
0.5869 0.5869 0.8241 0.8241 0.7052 0.7052 0.6997 0.6307 0.6307 0.5997
0.6337 0.6255
free energy = -0.105234315934E+03 energy without entropy= -0.105170333055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 34) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2396865E-03 (-0.1341968E-06)
number of electron 53.9999944 magnetization 1.7524701
augmentation part 2.4667134 magnetization 0.1501502
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4941
8.3559 3.9159 2.4124 2.4124 2.6896 2.6896 2.1048 2.1048 2.2173 1.4819
1.4819 1.0371 1.0371 1.2120 1.2120 1.0257 1.0257 0.3145 0.8636 0.8636
0.5869 0.5869 0.8600 0.8600 0.7040 0.7040 0.7375 0.6331 0.6331 0.6649
0.6649 0.6065 0.6065
free energy = -0.105234555620E+03 energy without entropy= -0.105170532157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 35) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1338770E-03 (-0.6971635E-07)
number of electron 53.9999944 magnetization 1.7537029
augmentation part 2.4666924 magnetization 0.1511374
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
8.8774 4.5914 2.4124 2.4124 2.1049 2.1049 2.6139 2.6139 2.6237 1.5987
1.5987 1.0370 1.0370 1.3509 1.1782 1.1782 0.3145 0.8636 0.8636 0.9715
0.9715 0.5869 0.5869 0.8393 0.7068 0.7068 0.7654 0.7654 0.6333 0.6333
0.6383 0.6383 0.6018 0.6079
free energy = -0.105234689497E+03 energy without entropy= -0.105170676650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1063715E-03 (-0.4254024E-07)
number of electron 53.9999944 magnetization 1.7546425
augmentation part 2.4666691 magnetization 0.1517234
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
9.7907 5.4915 2.4124 2.4124 3.2388 2.1049 2.1049 2.3004 2.3004 2.2325
1.4461 1.4461 1.0370 1.0370 1.2724 1.2724 0.3145 0.9863 0.9863 0.8635
0.8635 0.5869 0.5869 0.8400 0.8400 0.7046 0.7046 0.7520 0.7042 0.6360
0.6360 0.6449 0.6449 0.6000 0.6058
free energy = -0.105234795869E+03 energy without entropy= -0.105170794486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 37) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6356952E-04 (-0.2492762E-07)
number of electron 53.9999944 magnetization 1.7554611
augmentation part 2.4666865 magnetization 0.1527663
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6055
10.2395 6.0763 2.4124 2.4124 2.1049 2.1049 2.8028 2.8028 2.3643 2.3643
1.5214 1.5214 1.0370 1.0370 1.2374 1.2374 0.3145 1.0370 1.0370 0.8640
0.8640 0.9511 0.9511 0.5869 0.5869 0.7053 0.7053 0.7652 0.7652 0.6511
0.6511 0.6268 0.6268 0.5959 0.6182 0.6182
free energy = -0.105234859438E+03 energy without entropy= -0.105170847328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 38) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5481932E-04 (-0.2252913E-07)
number of electron 53.9999944 magnetization 1.7561670
augmentation part 2.4666850 magnetization 0.1534394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
10.8446 6.6511 2.4124 2.4124 3.1679 3.1679 2.1049 2.1049 2.1619 2.1619
1.8935 1.4477 1.4477 1.0370 1.0370 1.2406 1.2406 0.3145 0.9640 0.9640
0.8643 0.8643 0.9767 0.5869 0.5869 0.8150 0.8150 0.7038 0.7038 0.6893
0.6893 0.6310 0.6310 0.6324 0.6324 0.5998 0.6080
free energy = -0.105234914258E+03 energy without entropy= -0.105170908456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 39) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3817836E-04 (-0.1770447E-07)
number of electron 53.9999944 magnetization 1.7565689
augmentation part 2.4666805 magnetization 0.1537933
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6702
11.4887 7.1160 2.4124 2.4124 3.4946 2.1049 2.1049 2.6747 2.6747 2.1627
1.8576 1.6228 1.6228 1.0370 1.0370 1.2363 1.2363 0.9967 0.9967 0.3145
0.8637 0.8637 0.9311 0.9311 0.5869 0.5869 0.8221 0.7053 0.7053 0.7585
0.7585 0.6336 0.6336 0.6284 0.6284 0.5960 0.6160 0.6160
free energy = -0.105234952436E+03 energy without entropy= -0.105170948787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 40) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1853872E-04 (-0.1184954E-07)
number of electron 53.9999944 magnetization 1.7569287
augmentation part 2.4666727 magnetization 0.1540492
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6810
11.8887 7.3091 2.4124 2.4124 3.3970 3.3970 2.1049 2.1049 2.3074 2.3074
2.3193 1.5083 1.5083 1.0370 1.0370 1.2233 1.2233 0.3145 1.0479 1.0479
0.9670 0.9670 0.8631 0.8631 0.5869 0.5869 0.8132 0.8132 0.7059 0.7059
0.7296 0.7296 0.6337 0.6337 0.6390 0.6390 0.6039 0.6039 0.5649
free energy = -0.105234970975E+03 energy without entropy= -0.105170969067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 41) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1528036E-04 (-0.6400559E-08)
number of electron 53.9999944 magnetization 1.7572157
augmentation part 2.4666804 magnetization 0.1544560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7098
12.5064 7.6242 4.2035 2.4124 2.4124 3.0404 2.1049 2.1049 2.4373 2.4373
2.3947 1.5703 1.5703 1.0370 1.0370 1.2238 1.2238 1.0757 1.0757 0.9955
0.9955 0.3145 0.8623 0.8623 0.9026 0.9026 0.5869 0.5869 0.7057 0.7057
0.7555 0.7555 0.6593 0.6593 0.6319 0.6319 0.6178 0.6178 0.5993 0.5519
free energy = -0.105234986255E+03 energy without entropy= -0.105170979095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 42) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9602987E-05 (-0.2772469E-08)
number of electron 53.9999944 magnetization 1.7572157
augmentation part 2.4666804 magnetization 0.1544560
free energy = -0.105234995858E+03 energy without entropy= -0.105170986511E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6264 2 -59.5567 3 -59.4308 4 -60.1303 5 -59.7448
6 -59.8550 7 -42.1973 8 -42.0664 9 -42.3371 10 -42.1180
11 -42.2014 12 -42.0027 13 -41.4894 14 -41.4898 15 -41.2971
16 -42.1479 17 -41.6590 18 -41.6522 19 -81.2240 20 -80.1091
21 -81.1508
E-fermi : -4.8148 XC(G=0): -0.2758 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.9923 1.00000
2 -26.2600 1.00000
3 -25.8554 1.00000
4 -20.8267 1.00000
5 -17.1695 1.00000
6 -17.0261 1.00000
7 -15.3118 1.00000
8 -14.2699 1.00000
9 -13.5009 1.00000
10 -12.3910 1.00000
11 -12.2769 1.00000
12 -12.0697 1.00000
13 -11.7332 1.00000
14 -11.1326 1.00000
15 -11.0662 1.00000
16 -10.9519 1.00000
17 -10.7264 1.00000
18 -10.5668 1.00000
19 -10.1826 1.00000
20 -8.7654 1.00000
21 -8.5436 1.00000
22 -7.8470 1.00000
23 -7.7229 1.00000
24 -7.0931 1.00000
25 -6.7095 1.00000
26 -5.8242 1.00000
27 -5.6353 1.00000
28 -4.9180 0.87885
29 -2.1291 -0.00000
30 -0.8584 -0.00000
31 -0.5207 -0.00000
32 -0.4470 -0.00000
33 -0.3407 -0.00000
34 -0.2728 -0.00000
35 -0.0658 -0.00000
36 0.1244 -0.00000
37 0.1692 -0.00000
38 0.1924 -0.00000
39 0.2672 -0.00000
40 0.3062 -0.00000
41 0.3445 -0.00000
42 0.3819 -0.00000
43 0.4399 -0.00000
44 0.4591 -0.00000
45 0.5023 -0.00000
46 0.5526 0.00000
47 0.5828 0.00000
48 0.5937 0.00000
49 0.6001 0.00000
50 0.6154 0.00000
51 0.6507 0.00000
52 0.6735 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.9452 1.00000
2 -25.7712 1.00000
3 -25.6308 1.00000
4 -20.7258 1.00000
5 -17.1473 1.00000
6 -17.0052 1.00000
7 -14.9646 1.00000
8 -14.1630 1.00000
9 -13.4072 1.00000
10 -12.3402 1.00000
11 -12.1596 1.00000
12 -12.0179 1.00000
13 -11.6381 1.00000
14 -11.0692 1.00000
15 -10.6130 1.00000
16 -10.5635 1.00000
17 -10.5506 1.00000
18 -10.5472 1.00000
19 -9.7845 1.00000
20 -8.6652 1.00000
21 -8.4391 1.00000
22 -7.7439 1.00000
23 -7.6053 1.00000
24 -6.9932 1.00000
25 -6.5269 1.00000
26 -4.8492 0.64332
27 -4.8096 0.47783
28 -3.7936 -0.00000
29 -1.8373 -0.00000
30 -0.7876 -0.00000
31 -0.4461 -0.00000
32 -0.3153 -0.00000
33 -0.2474 -0.00000
34 -0.2031 -0.00000
35 -0.0122 -0.00000
36 0.1470 -0.00000
37 0.1962 -0.00000
38 0.2402 -0.00000
39 0.2776 -0.00000
40 0.3171 -0.00000
41 0.3473 -0.00000
42 0.3943 -0.00000
43 0.4240 -0.00000
44 0.4327 -0.00000
45 0.4748 -0.00000
46 0.5349 0.00000
47 0.5457 0.00000
48 0.5645 0.00000
49 0.5793 0.00000
50 0.5866 0.00000
51 0.6355 0.00000
52 0.6497 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.755 27.570 -0.009 0.003 0.002 -0.017 0.006 0.004
27.570 38.481 -0.012 0.005 0.003 -0.023 0.008 0.005
-0.009 -0.012 4.377 0.004 -0.002 8.166 0.007 -0.005
0.003 0.005 0.004 4.380 0.000 0.007 8.171 0.001
0.002 0.003 -0.002 0.000 4.377 -0.005 0.001 8.167
-0.017 -0.023 8.166 0.007 -0.005 15.245 0.012 -0.008
0.006 0.008 0.007 8.171 0.001 0.012 15.255 0.001
0.004 0.005 -0.005 0.001 8.167 -0.008 0.001 15.247
pseudopotential strength for first ion, spin component: 2
19.711 27.508 -0.013 -0.014 -0.001 -0.024 -0.025 -0.002
27.508 38.396 -0.018 -0.019 -0.001 -0.034 -0.035 -0.003
-0.013 -0.018 4.362 -0.001 -0.002 8.139 -0.001 -0.004
-0.014 -0.019 -0.001 4.355 -0.003 -0.001 8.126 -0.005
-0.001 -0.001 -0.002 -0.003 4.360 -0.004 -0.005 8.135
-0.024 -0.034 8.139 -0.001 -0.004 15.195 -0.002 -0.007
-0.025 -0.035 -0.001 8.126 -0.005 -0.002 15.171 -0.010
-0.002 -0.003 -0.004 -0.005 8.135 -0.007 -0.010 15.187
total augmentation occupancy for first ion, spin component: 1
8.756 -4.438 -2.090 -1.161 -3.022 0.802 0.375 1.152
-4.438 2.662 1.432 0.830 2.037 -0.504 -0.219 -0.698
-2.090 1.432 5.521 -0.710 0.133 -1.765 0.247 0.015
-1.161 0.830 -0.710 2.048 0.634 0.248 -0.471 -0.208
-3.022 2.037 0.133 0.634 4.308 0.010 -0.212 -1.307
0.802 -0.504 -1.765 0.248 0.010 0.596 -0.084 -0.011
0.375 -0.219 0.247 -0.471 -0.212 -0.084 0.129 0.078
1.152 -0.698 0.015 -0.208 -1.307 -0.011 0.078 0.431
total augmentation occupancy for first ion, spin component: 2
0.422 -0.261 0.014 -0.011 -0.001 -0.003 -0.025 0.001
-0.261 0.217 0.036 0.222 0.057 -0.005 -0.006 -0.009
0.014 0.036 0.112 0.097 0.036 -0.040 0.002 -0.007
-0.011 0.222 0.097 0.447 0.168 -0.003 -0.045 -0.014
-0.001 0.057 0.036 0.168 0.103 -0.006 -0.009 -0.029
-0.003 -0.005 -0.040 -0.003 -0.006 0.014 -0.004 0.001
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0.001 -0.009 -0.007 -0.014 -0.029 0.001 -0.000 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 1153.73772 1975.81201 212.87674 345.41612 -466.19373 -177.10042
Hartree 1764.83886 2321.54985 1142.71646 206.88322 -379.65896 -163.29497
E(xc) -215.39969 -214.56088 -216.16085 0.55788 -0.27400 0.10903
Local -3480.57937 -4819.37140 -1953.85114 -530.71025 850.84555 343.16353
n-local -87.12350 -87.36582 -91.90722 -0.32528 -2.10146 0.10130
augment 12.86330 12.30577 15.22027 -0.50081 0.22710 0.08049
Kinetic 857.29721 845.76678 884.18778 -8.62516 5.49993 -3.63472
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.5786781 35.0804624 -5.9738247 12.6957152 8.3444323 -0.5757689
in kB 0.8783507 4.6837601 -0.7975939 1.6950656 1.1141050 -0.0768737
external PRESSURE = 1.5881723 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.197E+03 -.293E+02 -.668E+02 0.194E+03 0.302E+02 0.684E+02 0.299E+01 0.133E+01 -.234E+01 0.346E-06 0.357E-04 0.307E-04
-.693E+02 0.662E+02 0.105E+03 0.597E+02 -.912E+02 -.113E+03 -.342E+01 -.496E+01 -.234E+01 -.926E-05 -.529E-04 0.653E-04
-.136E+03 -.201E+03 -.107E+02 0.147E+03 0.226E+03 0.173E+02 0.298E+01 0.599E+01 0.157E+01 -.287E-04 -.697E-04 0.243E-04
0.117E+03 0.138E+03 -.988E+02 -.124E+03 -.140E+03 0.102E+03 0.624E+01 0.162E+01 -.224E+01 0.519E-04 0.660E-04 -.810E-05
-.890E+02 -.134E+03 0.191E+02 0.952E+02 0.142E+03 -.199E+02 -.136E+01 -.205E+01 0.968E-01 0.754E-04 0.147E-03 -.294E-04
0.159E+03 -.189E+03 -.177E+02 -.163E+03 0.200E+03 0.185E+02 0.343E+01 -.490E+01 0.371E+00 0.693E-04 -.683E-04 0.914E-05
0.110E+02 0.490E+01 0.741E+02 -.119E+02 -.535E+01 -.757E+02 0.244E+01 0.109E+01 0.334E+01 0.486E-05 -.841E-06 0.228E-04
-.913E+01 -.648E+02 0.317E+02 0.890E+01 0.667E+02 -.329E+02 0.413E+00 -.353E+01 0.212E+01 -.327E-05 -.894E-05 0.704E-05
-.532E+02 -.308E+02 -.434E+02 0.554E+02 0.316E+02 0.464E+02 -.304E+01 -.960E+00 -.367E+01 -.905E-05 -.124E-04 0.237E-05
0.126E+02 0.687E+02 -.430E+02 -.123E+02 -.729E+02 0.454E+02 0.276E+00 0.457E+01 -.283E+01 0.643E-05 0.195E-04 -.423E-05
0.281E+02 -.173E+02 -.697E+02 -.291E+02 0.203E+02 0.728E+02 0.109E+01 -.377E+01 -.344E+01 0.150E-04 0.877E-05 -.970E-05
0.674E+02 0.304E+02 0.269E+02 -.708E+02 -.304E+02 -.300E+02 0.429E+01 -.608E-01 0.323E+01 0.147E-04 0.129E-04 0.520E-05
-.578E+02 0.482E+01 0.196E+01 0.613E+02 -.559E+01 -.207E+01 -.422E+01 0.855E+00 0.401E-01 0.352E-04 0.102E-04 -.467E-05
0.470E+01 -.385E+02 0.507E+02 -.509E+01 0.405E+02 -.539E+02 0.500E+00 -.234E+01 0.366E+01 0.681E-05 0.271E-04 -.317E-04
0.173E+01 -.489E+02 -.408E+02 -.198E+01 0.517E+02 0.436E+02 0.271E+00 -.314E+01 -.316E+01 0.843E-05 0.324E-04 0.200E-04
0.827E+02 -.234E+02 0.285E+01 -.890E+02 0.236E+02 -.316E+01 0.577E+01 -.582E+00 0.283E+00 0.112E-04 -.401E-05 0.222E-05
0.451E+01 -.499E+02 -.659E+02 -.380E+01 0.520E+02 0.695E+02 -.144E+01 -.191E+01 -.426E+01 0.126E-04 -.105E-04 -.205E-06
0.100E+02 -.642E+02 0.434E+02 -.886E+01 0.671E+02 -.462E+02 -.190E+01 -.324E+01 0.332E+01 0.108E-04 -.887E-05 0.473E-05
-.201E+03 0.227E+03 0.381E+02 0.226E+03 -.256E+03 -.510E+02 -.252E+02 0.265E+02 0.130E+02 0.240E-04 0.150E-03 0.744E-04
0.159E+03 0.183E+03 -.237E+02 -.195E+03 -.230E+03 0.299E+02 0.316E+02 0.408E+02 -.549E+01 -.199E-04 -.614E-04 0.784E-06
0.124E+03 0.828E+02 0.733E+02 -.132E+03 -.120E+03 -.857E+02 0.920E+01 0.335E+02 0.119E+02 0.941E-04 0.299E-05 0.515E-04
-----------------------------------------------------------------------------------------------
-.309E+02 -.848E+02 -.132E+02 -.568E-13 0.142E-13 -.568E-13 0.309E+02 0.848E+02 0.131E+02 0.371E-03 0.215E-03 0.232E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26494 9.73296 10.63947 0.423947 2.181169 -0.739072
6.73604 11.32908 9.36462 -13.011255 -30.002902 -10.261798
7.14491 12.27379 9.64483 13.551487 30.310715 8.163029
4.73283 7.91706 11.34195 -1.117123 -0.430146 0.974939
24.49106 10.08629 9.72076 4.896028 6.399839 -0.731898
4.20182 11.30583 10.29886 -0.564873 5.819077 1.169862
6.05275 11.03829 8.42499 1.499789 0.647136 1.775266
7.01984 13.29247 9.02590 0.185877 -1.723086 0.974473
7.84561 12.49833 10.52005 -0.875063 -0.178894 -0.671316
4.70505 6.96024 11.92190 0.545952 0.376224 -0.484264
4.53248 8.74525 12.08301 0.071200 -0.703749 -0.343645
3.84848 7.91923 10.65022 0.865862 -0.027085 0.131801
25.64199 9.84959 9.70517 -0.674057 0.089387 -0.069766
24.35940 10.70821 8.73744 0.108302 -0.395450 0.466763
24.42170 10.90718 10.54480 0.023749 -0.373761 -0.356451
3.11870 11.37915 10.24427 -0.560665 -0.394350 -0.019363
4.53688 11.74854 11.30065 -0.727495 0.202092 -0.713345
4.62828 12.02912 9.53174 -0.754419 -0.266137 0.459947
6.01358 8.13536 10.68945 -0.188836 -1.698812 0.086154
23.75679 9.13557 9.84794 -4.346447 -5.721387 0.678465
4.72037 10.12454 10.18297 0.648043 -4.109882 -0.489781
-----------------------------------------------------------------------------------
total drift: -0.002186 0.009081 -0.030608
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -105.2349958582 eV
energy without entropy= -105.1709865111 energy(sigma->0) = -105.21365941
d Force =-0.5154819E+01[-0.151E+02, 0.477E+01] d Energy =-0.2885166E+01-0.227E+01
d Force =-0.1548856E+03[-0.185E+03,-0.125E+03] d Ewald =-0.1519544E+03-0.293E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 2.885166 1 .order 5.154819 -4.773118 15.082756
(g-gl).g = 0.477E+01 g.g = 0.477E+01 gl.gl = 0.000E+00
g(Force) = 0.477E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.40576 (harmonic = 0.24039) maximal distance =0.08871977
next E = -109.240142 (d E = -1.11998)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3707088E+01 (-0.2394688E+02)
number of electron 53.9999962 magnetization 1.7737461
augmentation part 2.3320856 magnetization -0.0229888
free energy = -0.108942074222E+03 energy without entropy= -0.108890127574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2103301E+00 (-0.1027984E+01)
number of electron 53.9999961 magnetization 1.7580431
augmentation part 2.3682857 magnetization 0.5103493
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5744
0.5744
free energy = -0.109152404345E+03 energy without entropy= -0.109088041441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6350518E-01 (-0.7016788E-01)
number of electron 53.9999957 magnetization 1.7652680
augmentation part 2.3187367 magnetization -0.0265025
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4444
0.5715 0.3173
free energy = -0.109215909527E+03 energy without entropy= -0.109197517982E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1919821E-02 (-0.9367652E-02)
number of electron 53.9999955 magnetization 1.7700194
augmentation part 2.3220562 magnetization -0.0303243
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3406
0.5768 0.3641 0.0809
free energy = -0.109213989706E+03 energy without entropy= -0.109234852900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.1916777E-01 (-0.2395578E-02)
number of electron 53.9999955 magnetization 1.8195993
augmentation part 2.3216603 magnetization -0.0280542
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8357
1.1097 1.1097 0.6631 0.4603
free energy = -0.109194821941E+03 energy without entropy= -0.109220897933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6310846E-01 (-0.3259137E-01)
number of electron 53.9999964 magnetization 1.7916272
augmentation part 2.4117703 magnetization 1.1825350
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8146
1.1996 1.1996 0.6479 0.6479 0.3782
free energy = -0.109131713478E+03 energy without entropy= -0.109081043437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1529084E-01 (-0.3267464E-01)
number of electron 53.9999956 magnetization 1.8053121
augmentation part 2.3136214 magnetization -0.0401352
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9447
2.0150 1.2529 0.6544 0.6544 0.7439 0.3477
free energy = -0.109116422641E+03 energy without entropy= -0.109147321893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5339397E-01 (-0.6399872E-02)
number of electron 53.9999958 magnetization 1.8074547
augmentation part 2.3183655 magnetization 0.0118071
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8745
2.1061 1.0778 0.6466 0.6466 0.7006 0.5664 0.3775
free energy = -0.109169816608E+03 energy without entropy= -0.109195021399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6736885E-02 (-0.8425653E-03)
number of electron 53.9999959 magnetization 1.8062174
augmentation part 2.3205216 magnetization 0.0219752
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8513
2.1668 0.6413 0.6413 0.9119 0.9119 0.6740 0.3637 0.4995
free energy = -0.109176553493E+03 energy without entropy= -0.109205593574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.7042713E-02 (-0.2368831E-03)
number of electron 53.9999958 magnetization 1.8056871
augmentation part 2.3201066 magnetization 0.0181363
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9868
1.6641 2.2254 0.6278 0.6278 0.9551 0.9551 0.8450 0.3593 0.6215
free energy = -0.109169510780E+03 energy without entropy= -0.109198176587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.8197700E-02 (-0.2100982E-02)
number of electron 53.9999956 magnetization 1.8113542
augmentation part 2.3216015 magnetization 0.0286477
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0278
2.0147 2.2239 1.1121 1.1121 0.6305 0.6305 0.3602 0.7661 0.7661 0.6617
free energy = -0.109161313081E+03 energy without entropy= -0.109191562491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4963029E-02 (-0.6749909E-03)
number of electron 53.9999955 magnetization 1.8213859
augmentation part 2.3227655 magnetization 0.0418062
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0850
2.1672 2.2793 1.3583 1.3583 0.6328 0.6328 0.3600 0.8516 0.8516 0.8110
0.6322
free energy = -0.109166276110E+03 energy without entropy= -0.109195759972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4247662E-02 (-0.4242973E-03)
number of electron 53.9999954 magnetization 1.8275408
augmentation part 2.3261493 magnetization 0.0917883
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0725
2.2093 2.2490 1.4986 1.4986 0.6334 0.6334 0.9987 0.7991 0.7991 0.3600
0.6386 0.5518
free energy = -0.109170523771E+03 energy without entropy= -0.109185063668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7123343E-02 (-0.5754643E-04)
number of electron 53.9999955 magnetization 1.8335141
augmentation part 2.3303059 magnetization 0.1592982
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
2.2376 2.2736 1.5883 1.5883 0.6345 0.6345 1.0504 0.7897 0.7897 0.3600
0.7109 0.7109 0.6379
free energy = -0.109177647114E+03 energy without entropy= -0.109180408470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6645177E-02 (-0.1469148E-03)
number of electron 53.9999955 magnetization 1.8394966
augmentation part 2.3310179 magnetization 0.1808923
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
2.2702 2.3923 1.6376 1.6376 1.1608 1.1608 0.6328 0.6328 1.0774 0.3600
0.9118 0.7443 0.6443 0.5811
free energy = -0.109184292291E+03 energy without entropy= -0.109186050222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4600805E-02 (-0.2122170E-03)
number of electron 53.9999954 magnetization 1.8438060
augmentation part 2.3297930 magnetization 0.1790382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
2.2824 2.5353 1.9521 1.5763 1.5763 0.6329 0.6329 1.0246 1.0246 1.0366
0.3600 0.7098 0.7098 0.6383 0.6383
free energy = -0.109188893096E+03 energy without entropy= -0.109192890447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2804999E-02 (-0.6501290E-04)
number of electron 53.9999954 magnetization 1.8480554
augmentation part 2.3299045 magnetization 0.1892778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
2.2907 3.0698 2.0200 1.8749 1.8749 0.6330 0.6330 1.1079 0.9204 0.9204
0.8393 0.8393 0.3600 0.7299 0.6517 0.5901
free energy = -0.109191698096E+03 energy without entropy= -0.109194798083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2002839E-02 (-0.6788263E-04)
number of electron 53.9999953 magnetization 1.8520549
augmentation part 2.3292897 magnetization 0.1857226
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
4.1367 2.2957 2.1308 2.1308 1.9360 0.6329 0.6329 1.1883 0.9126 0.9126
0.9425 0.9425 0.3600 0.7089 0.6481 0.6481 0.6237
free energy = -0.109193700934E+03 energy without entropy= -0.109198129699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1796295E-02 (-0.4868471E-04)
number of electron 53.9999953 magnetization 1.8552099
augmentation part 2.3287174 magnetization 0.1818835
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
5.2619 2.2976 2.2424 1.9027 1.9027 0.6329 0.6329 1.1772 1.1772 0.9889
0.9889 0.3600 0.8258 0.8258 0.7655 0.7655 0.6376 0.5982
free energy = -0.109195497229E+03 energy without entropy= -0.109201170648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1100441E-02 (-0.3131152E-04)
number of electron 53.9999953 magnetization 1.8587491
augmentation part 2.3287772 magnetization 0.1865056
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
7.2994 2.2988 2.5549 1.7362 1.7362 1.6790 1.4503 0.6329 0.6329 1.0049
1.0049 0.8470 0.8470 0.3600 0.7878 0.7878 0.6276 0.6276 0.6199
free energy = -0.109196597670E+03 energy without entropy= -0.109202087822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6518499E-03 (-0.4270655E-04)
number of electron 53.9999953 magnetization 1.8596088
augmentation part 2.3288315 magnetization 0.1884566
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4099
7.6879 2.2989 2.5610 1.7444 1.7444 1.7451 1.4054 0.6329 0.6329 1.0152
1.0152 0.8435 0.8435 0.3600 0.7902 0.7902 0.6197 0.6197 0.6231 0.2253
free energy = -0.109197249520E+03 energy without entropy= -0.109202501689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.6311514E-03 (-0.5933984E-05)
number of electron 53.9999953 magnetization 1.8609471
augmentation part 2.3288046 magnetization 0.1895498
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
8.3602 2.2992 2.5523 1.8915 1.7947 1.7947 1.2842 1.0629 1.0629 0.6329
0.6329 0.7781 0.7781 0.3600 0.7501 0.7501 0.8205 0.8205 0.6257 0.6165
0.6165
free energy = -0.109197880671E+03 energy without entropy= -0.109203157290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1660422E-03 (-0.1149106E-04)
number of electron 53.9999953 magnetization 1.8637244
augmentation part 2.3288213 magnetization 0.1924321
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5704
10.3567 2.2995 2.6292 2.1973 2.1973 2.0822 1.2998 1.2998 0.6329 0.6329
0.9691 0.9691 1.1055 0.3600 0.8089 0.8089 0.8172 0.8172 0.6291 0.6291
0.6176 0.3901
free energy = -0.109198046714E+03 energy without entropy= -0.109203317776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.3251839E-04 (-0.5205000E-04)
number of electron 53.9999952 magnetization 1.8650505
augmentation part 2.3289047 magnetization 0.1945723
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5921
11.5219 2.2996 2.6837 2.3225 2.3225 2.1236 1.3348 1.3348 0.6329 0.6329
0.9741 0.9741 1.1116 0.3600 0.8190 0.8190 0.8213 0.8213 0.6261 0.6261
0.6186 0.4188 0.4188
free energy = -0.109198014195E+03 energy without entropy= -0.109203167640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 25) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3774735E-03 (-0.2213540E-04)
number of electron 53.9999952 magnetization 1.8664392
augmentation part 2.3289317 magnetization 0.1963786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7395
14.2879 2.2997 2.7826 2.7826 2.7031 1.9789 1.4417 1.4417 1.2138 0.6329
0.6329 1.0134 1.0134 0.8640 0.8640 0.3600 0.8275 0.8275 0.6847 0.6847
0.6322 0.6322 0.6271 0.5189
free energy = -0.109198391669E+03 energy without entropy= -0.109203436666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 26) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1102419E-04 (-0.3408759E-04)
number of electron 53.9999952 magnetization 1.8676282
augmentation part 2.3289125 magnetization 0.1973567
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7956
16.4299 2.2997 3.0519 3.0519 2.6001 2.0009 1.4879 1.4879 0.6329 0.6329
1.1952 1.0450 1.0450 0.8823 0.8823 0.8144 0.8144 0.7342 0.7342 0.6300
0.6300 0.6248 0.3600 0.4631 0.3599
free energy = -0.109198402693E+03 energy without entropy= -0.109203486848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 27) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1702716E-03 (-0.2766932E-04)
number of electron 53.9999952 magnetization 1.8697451
augmentation part 2.3288664 magnetization 0.1988052
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9970
19.9831 4.0283 4.0283 2.2997 2.4644 2.0535 1.6754 1.6754 1.1807 1.1351
1.1351 0.6329 0.6329 0.9656 0.9656 0.8055 0.8055 0.3600 0.7896 0.7896
0.6436 0.6212 0.6212 0.5605 0.5348 0.5348
free energy = -0.109198572964E+03 energy without entropy= -0.109203790027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.6345670E-03 (-0.1132144E-03)
number of electron 53.9999951 magnetization 1.8722274
augmentation part 2.3289146 magnetization 0.2015869
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1751
24.6768 4.8907 4.2009 2.2997 2.5401 1.9408 1.8033 1.8033 1.2157 1.2157
1.2755 0.6329 0.6329 0.9529 0.9529 0.8061 0.8061 0.3600 0.8035 0.8035
0.6325 0.6325 0.6387 0.6303 0.6303 0.4934 0.4560
free energy = -0.109197938398E+03 energy without entropy= -0.109203129375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 29) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) : 0.6615759E-03 (-0.1832237E-03)
number of electron 53.9999951 magnetization 1.8732705
augmentation part 2.3289327 magnetization 0.2027601
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2567
27.9882 5.4556 4.1474 2.2998 2.5665 1.8657 1.8657 1.9071 1.2306 1.2306
1.2801 0.6329 0.6329 0.9507 0.9507 0.3600 0.7955 0.7955 0.7951 0.7951
0.6677 0.6677 0.6255 0.6255 0.6441 0.5219 0.4446 0.4446
free energy = -0.109197276822E+03 energy without entropy= -0.109202399667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 30) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.9182841E-03 (-0.5278079E-04)
number of electron 53.9999951 magnetization 1.8736011
augmentation part 2.3289219 magnetization 0.2030266
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2649
29.9253 5.6283 4.1767 2.2998 2.5880 1.8863 1.8863 1.8888 1.2752 1.2310
1.2310 0.6329 0.6329 0.9530 0.9530 0.8102 0.8102 0.7812 0.7812 0.6378
0.6378 0.6481 0.6229 0.6229 0.3600 0.5256 0.4521 0.4521 0.3514
free energy = -0.109198195106E+03 energy without entropy= -0.109203297316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 31) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.6403961E-03 (-0.6556087E-05)
number of electron 53.9999951 magnetization 1.8732768
augmentation part 2.3289130 magnetization 0.2026113
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2046
29.7082 5.6508 4.0784 2.2998 2.6200 1.8870 1.8870 1.8723 1.2999 1.2405
1.2405 0.9566 0.9566 0.6329 0.6329 0.8407 0.8407 0.5413 0.5413 0.7815
0.7815 0.3600 0.6010 0.6010 0.6502 0.6242 0.6242 0.5377 0.4251 0.4251
free energy = -0.109198835502E+03 energy without entropy= -0.109203944171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2407398E-03 (-0.3146781E-05)
number of electron 53.9999951 magnetization 1.8707647
augmentation part 2.3289630 magnetization 0.2008163
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7623
16.0246 4.6801 4.6801 2.2997 2.8262 1.8540 1.8540 1.9517 1.3812 1.3812
1.2607 1.2607 1.3046 0.6329 0.6329 0.9543 0.9543 0.8491 0.8491 0.8043
0.8043 0.3600 0.6649 0.6227 0.6227 0.6077 0.6077 0.5243 0.5243 0.4278
0.4278
free energy = -0.109199076242E+03 energy without entropy= -0.109204083419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 33) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9406521E-03 (-0.1557745E-03)
number of electron 53.9999951 magnetization 1.8707393
augmentation part 2.3291564 magnetization 0.2036795
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7160
15.3026 4.6925 4.6925 2.2997 2.9360 2.0306 1.8554 1.8554 1.4716 1.4716
1.2568 1.2568 1.2503 0.6329 0.6329 0.9478 0.9478 0.8347 0.8347 0.7563
0.7563 0.3600 0.7280 0.7280 0.6624 0.6024 0.6024 0.5776 0.5250 0.5250
0.4426 0.4426
free energy = -0.109198135590E+03 energy without entropy= -0.109202802720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 34) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9745553E-03 (-0.1074122E-04)
number of electron 53.9999951 magnetization 1.8706694
augmentation part 2.3291545 magnetization 0.2038036
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6886
13.6062 6.4800 4.5496 2.2997 2.9195 2.1169 1.9091 1.9091 1.5214 1.5214
1.2456 1.2456 1.1830 0.6329 0.6329 0.9410 0.9410 0.8519 0.8519 0.8576
0.8576 0.7484 0.3600 0.6609 0.6609 0.6264 0.6209 0.5599 0.5599 0.4518
0.4518 0.4888 0.4594
free energy = -0.109199110145E+03 energy without entropy= -0.109203731736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 35) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9803842E-04 (-0.7500273E-06)
number of electron 53.9999951 magnetization 1.8707838
augmentation part 2.3291712 magnetization 0.2041972
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6902
14.3309 7.1546 3.9349 2.2997 2.9056 2.1711 1.8687 1.8687 1.4807 1.4807
1.1697 1.1697 1.2066 1.0613 1.0613 0.6329 0.6329 0.8862 0.8862 0.7595
0.7595 0.8320 0.8320 0.3600 0.7479 0.6646 0.6646 0.6323 0.6015 0.5255
0.5255 0.5210 0.4191 0.4191
free energy = -0.109199208183E+03 energy without entropy= -0.109203797040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 36) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3956636E-05 (-0.3042153E-06)
number of electron 53.9999951 magnetization 1.8707838
augmentation part 2.3291712 magnetization 0.2041972
free energy = -0.109199212140E+03 energy without entropy= -0.109203741269E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5874 2 -59.3402 3 -59.2366 4 -59.5906 5 -59.6738
6 -59.5326 7 -42.3990 8 -42.2912 9 -42.3527 10 -41.8824
11 -42.0039 12 -41.7106 13 -42.4368 14 -42.2647 15 -41.4901
16 -42.0479 17 -41.9601 18 -41.8836 19 -80.4493 20 -80.3668
21 -80.3468
E-fermi : -5.1346 XC(G=0): -0.2800 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4604 1.00000
2 -24.9122 1.00000
3 -24.4869 1.00000
4 -19.7203 1.00000
5 -16.6944 1.00000
6 -16.6544 1.00000
7 -16.1686 1.00000
8 -14.5772 1.00000
9 -13.0092 1.00000
10 -11.8815 1.00000
11 -11.5921 1.00000
12 -11.2412 1.00000
13 -11.2236 1.00000
14 -11.0992 1.00000
15 -10.5536 1.00000
16 -10.5212 1.00000
17 -10.3430 1.00000
18 -10.0685 1.00000
19 -9.8758 1.00000
20 -8.9073 1.00000
21 -7.8020 1.00000
22 -7.2850 1.00000
23 -7.2769 1.00000
24 -7.2465 1.00000
25 -7.0244 1.00000
26 -6.4090 1.00000
27 -5.8770 1.00000
28 -5.2618 0.93556
29 -2.4635 -0.00000
30 -1.1450 -0.00000
31 -0.5838 -0.00000
32 -0.4022 -0.00000
33 -0.2758 -0.00000
34 -0.2413 -0.00000
35 -0.0087 -0.00000
36 0.1505 -0.00000
37 0.1944 0.00000
38 0.2481 0.00000
39 0.2860 0.00000
40 0.3418 0.00000
41 0.3518 0.00000
42 0.3824 0.00000
43 0.4138 0.00000
44 0.4389 0.00000
45 0.5006 0.00000
46 0.5207 0.00000
47 0.5451 0.00000
48 0.5661 0.00000
49 0.6018 0.00000
50 0.6308 0.00000
51 0.6584 0.00000
52 0.6983 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3734 1.00000
2 -24.3600 1.00000
3 -23.8809 1.00000
4 -19.6313 1.00000
5 -16.6716 1.00000
6 -16.6293 1.00000
7 -15.8297 1.00000
8 -14.4528 1.00000
9 -12.8534 1.00000
10 -11.7945 1.00000
11 -11.5447 1.00000
12 -11.1658 1.00000
13 -11.0241 1.00000
14 -10.5180 1.00000
15 -10.4809 1.00000
16 -10.4459 1.00000
17 -10.2670 1.00000
18 -9.8598 1.00000
19 -9.6027 1.00000
20 -8.6991 1.00000
21 -7.6584 1.00000
22 -7.2066 1.00000
23 -7.1297 1.00000
24 -6.8287 1.00000
25 -6.2462 1.00000
26 -5.4578 1.02231
27 -4.9957 0.04212
28 -4.0970 -0.00000
29 -2.1756 -0.00000
30 -0.9717 -0.00000
31 -0.4756 -0.00000
32 -0.3507 -0.00000
33 -0.2085 -0.00000
34 -0.1296 -0.00000
35 0.0048 -0.00000
36 0.1667 -0.00000
37 0.2207 0.00000
38 0.2594 0.00000
39 0.2807 0.00000
40 0.3525 0.00000
41 0.3653 0.00000
42 0.4146 0.00000
43 0.4234 0.00000
44 0.4427 0.00000
45 0.4763 0.00000
46 0.5108 0.00000
47 0.5344 0.00000
48 0.5495 0.00000
49 0.5919 0.00000
50 0.5985 0.00000
51 0.6394 0.00000
52 0.6740 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.736 27.543 -0.003 0.009 0.013 -0.006 0.017 0.024
27.543 38.444 -0.005 0.013 0.018 -0.009 0.024 0.033
-0.003 -0.005 4.367 0.004 -0.003 8.149 0.008 -0.005
0.009 0.013 0.004 4.373 -0.000 0.008 8.159 -0.001
0.013 0.018 -0.003 -0.000 4.370 -0.005 -0.001 8.154
-0.006 -0.009 8.149 0.008 -0.005 15.213 0.015 -0.010
0.017 0.024 0.008 8.159 -0.001 0.015 15.233 -0.001
0.024 0.033 -0.005 -0.001 8.154 -0.010 -0.001 15.223
pseudopotential strength for first ion, spin component: 2
19.683 27.469 -0.008 -0.008 0.008 -0.014 -0.015 0.014
27.469 38.342 -0.011 -0.011 0.011 -0.020 -0.021 0.020
-0.008 -0.011 4.350 0.000 -0.002 8.116 0.000 -0.004
-0.008 -0.011 0.000 4.345 -0.004 0.000 8.107 -0.007
0.008 0.011 -0.002 -0.004 4.348 -0.004 -0.007 8.113
-0.014 -0.020 8.116 0.000 -0.004 15.153 0.000 -0.007
-0.015 -0.021 0.000 8.107 -0.007 0.000 15.137 -0.014
0.014 0.020 -0.004 -0.007 8.113 -0.007 -0.014 15.147
total augmentation occupancy for first ion, spin component: 1
6.744 -3.157 -0.780 -1.424 -2.017 0.317 0.461 0.777
-3.157 1.866 0.635 0.975 1.402 -0.225 -0.255 -0.471
-0.780 0.635 4.108 -0.780 0.454 -1.231 0.242 -0.111
-1.424 0.975 -0.780 2.104 0.452 0.242 -0.463 -0.138
-2.017 1.402 0.454 0.452 3.326 -0.117 -0.144 -0.945
0.317 -0.225 -1.231 0.242 -0.117 0.392 -0.075 0.033
0.461 -0.255 0.242 -0.463 -0.144 -0.075 0.123 0.054
0.777 -0.471 -0.111 -0.138 -0.945 0.033 0.054 0.297
total augmentation occupancy for first ion, spin component: 2
0.480 -0.286 0.047 -0.041 0.013 -0.016 -0.009 -0.005
-0.286 0.233 0.008 0.272 0.065 0.003 -0.022 -0.007
0.047 0.008 0.106 0.067 0.037 -0.042 0.006 -0.009
-0.041 0.272 0.067 0.550 0.188 0.003 -0.061 -0.013
0.013 0.065 0.037 0.188 0.129 -0.009 -0.013 -0.030
-0.016 0.003 -0.042 0.003 -0.009 0.015 -0.005 0.002
-0.009 -0.022 0.006 -0.061 -0.013 -0.005 0.009 -0.000
-0.005 -0.007 -0.009 -0.013 -0.030 0.002 -0.000 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 1116.30843 1878.46351 250.27387 349.26375 -475.83430 -164.58450
Hartree 1725.91399 2303.46650 1127.38470 222.62884 -373.61945 -160.99469
E(xc) -213.48580 -212.70956 -214.10926 0.59780 -0.19286 0.04139
Local -3400.80784 -4729.67798 -1968.92188 -563.34820 844.78810 332.60030
n-local -84.35043 -84.77319 -90.96374 0.37153 -3.63573 0.74807
augment 12.13389 12.29399 15.27947 -0.15629 0.88014 -0.61977
Kinetic 841.28608 832.27409 874.57302 -9.57098 8.80730 -9.51883
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0575480 0.2815142 -5.5396781 -0.2135380 1.1932012 -2.3280411
in kB -0.2747131 0.0375863 -0.7396289 -0.0285105 0.1593100 -0.3108279
external PRESSURE = -0.3255852 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.193E+03 -.173E+02 -.851E+02 0.190E+03 0.195E+02 0.848E+02 0.543E+00 -.320E+01 -.994E+00 0.448E-04 0.225E-03 0.175E-03
-.760E+02 0.213E+02 0.923E+02 0.750E+02 -.261E+02 -.937E+02 0.883E+00 0.264E+00 -.881E+00 -.158E-03 -.674E-03 0.703E-03
-.127E+03 -.165E+03 0.468E+01 0.130E+03 0.169E+03 -.461E+01 -.592E+00 0.851E+00 0.878E+00 -.298E-03 -.615E-03 0.267E-03
0.112E+03 0.133E+03 -.103E+03 -.118E+03 -.134E+03 0.105E+03 0.622E+01 0.120E+01 -.234E+01 0.689E-03 0.573E-03 -.268E-03
-.620E+02 -.976E+02 0.155E+02 0.640E+02 0.102E+03 -.148E+02 -.244E+01 -.364E+01 0.138E+00 -.441E-03 0.329E-02 -.195E-02
0.143E+03 -.167E+03 -.211E+02 -.145E+03 0.174E+03 0.213E+02 0.223E+01 -.533E+01 0.151E+00 0.697E-03 -.328E-03 0.595E-04
0.866E+01 0.306E+01 0.781E+02 -.108E+02 -.387E+01 -.816E+02 0.246E+01 0.107E+01 0.446E+01 0.637E-04 -.491E-04 0.256E-03
-.739E+01 -.649E+02 0.342E+02 0.691E+01 0.682E+02 -.365E+02 0.755E+00 -.419E+01 0.276E+01 -.152E-04 -.155E-03 0.948E-04
-.532E+02 -.273E+02 -.439E+02 0.560E+02 0.280E+02 0.476E+02 -.329E+01 -.628E+00 -.416E+01 -.133E-03 -.139E-03 -.317E-04
0.118E+02 0.695E+02 -.435E+02 -.115E+02 -.744E+02 0.463E+02 0.142E+00 0.482E+01 -.289E+01 0.856E-04 0.146E-03 -.789E-04
0.261E+02 -.192E+02 -.703E+02 -.272E+02 0.230E+02 0.738E+02 0.906E+00 -.412E+01 -.356E+01 0.183E-03 0.685E-04 -.141E-03
0.678E+02 0.308E+02 0.278E+02 -.719E+02 -.307E+02 -.314E+02 0.436E+01 -.801E-01 0.360E+01 0.183E-03 0.975E-04 0.274E-04
-.588E+02 0.787E+01 0.143E+01 0.635E+02 -.938E+01 -.165E+01 -.500E+01 0.130E+01 -.347E-01 0.232E-03 0.380E-03 -.881E-04
0.725E+01 -.377E+02 0.526E+02 -.799E+01 0.399E+02 -.571E+02 0.878E+00 -.262E+01 0.441E+01 -.121E-03 0.533E-03 -.758E-03
0.410E+01 -.481E+02 -.431E+02 -.463E+01 0.515E+02 0.469E+02 0.637E+00 -.351E+01 -.393E+01 0.643E-04 0.494E-03 0.171E-03
0.817E+02 -.221E+02 0.273E+01 -.879E+02 0.221E+02 -.306E+01 0.579E+01 -.311E+00 0.330E+00 0.194E-03 -.469E-04 0.118E-04
0.439E+01 -.479E+02 -.671E+02 -.317E+01 0.501E+02 0.717E+02 -.153E+01 -.193E+01 -.480E+01 0.147E-03 -.131E-03 -.828E-04
0.981E+01 -.634E+02 0.442E+02 -.824E+01 0.668E+02 -.477E+02 -.210E+01 -.334E+01 0.376E+01 0.118E-03 -.141E-03 0.891E-04
-.195E+03 0.222E+03 0.412E+02 0.218E+03 -.245E+03 -.566E+02 -.216E+02 0.238E+02 0.161E+02 0.373E-04 0.130E-02 0.438E-03
0.135E+03 0.152E+03 -.201E+02 -.160E+03 -.184E+03 0.243E+02 0.254E+02 0.325E+02 -.463E+01 -.243E-03 -.131E-02 0.143E-02
0.137E+03 0.724E+02 0.809E+02 -.147E+03 -.105E+03 -.930E+02 0.101E+02 0.334E+02 0.129E+02 0.131E-02 0.564E-04 0.486E-03
-----------------------------------------------------------------------------------------------
-.247E+02 -.663E+02 -.212E+02 0.114E-12 0.171E-12 -.568E-13 0.247E+02 0.663E+02 0.212E+02 0.264E-02 0.357E-02 0.803E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37329 9.80901 10.67621 -2.600971 -0.986747 -1.316361
6.60611 11.25356 9.38498 -0.047161 -4.479320 -2.282462
7.18028 12.35630 9.64657 2.321704 4.508538 0.949123
4.69884 7.91872 11.35867 0.322476 -0.119194 0.018427
24.54708 10.15402 9.70943 -0.491405 0.476869 0.772279
4.21543 11.34552 10.30420 -0.040388 0.739499 0.313516
6.06088 11.03979 8.42000 0.360675 0.259220 0.951392
7.01393 13.29078 9.02670 0.281414 -0.895602 0.484344
7.85488 12.49080 10.52597 -0.544607 0.046201 -0.414636
4.69298 6.97110 11.91900 0.474188 -0.067824 -0.145385
4.54014 8.74587 12.07619 -0.149075 -0.326583 -0.006086
3.85006 7.91890 10.65365 0.322320 0.002596 -0.002288
25.62876 9.85727 9.70496 -0.294652 -0.201904 -0.252798
24.36386 10.70343 8.75053 0.133638 -0.408175 -0.042883
24.42512 10.90027 10.53401 0.110364 -0.113776 -0.125271
3.13051 11.38534 10.24393 -0.465578 -0.286676 0.004755
4.53720 11.73863 11.29271 -0.314642 0.257863 -0.197072
4.63874 12.02151 9.53253 -0.528017 0.016881 0.219427
5.99286 8.10947 10.65861 0.484128 0.405363 0.641664
23.70630 9.07208 9.85762 0.541365 0.249834 -0.371818
4.71624 10.03375 10.14451 0.124225 0.922936 0.802133
-----------------------------------------------------------------------------------
total drift: -0.001522 0.007400 -0.017159
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.1992121399 eV
energy without entropy= -109.2037412690 energy(sigma->0) = -109.20072185
d Force = 0.4550989E+01[ 0.139E+00, 0.896E+01] d Energy = 0.3964216E+01 0.587E+00
d Force = 0.9804342E+02[ 0.862E+02, 0.110E+03] d Ewald = 0.9738057E+02 0.663E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1392955E+01 (-0.3275738E+02)
number of electron 53.9999957 magnetization 1.7428661
augmentation part 2.5531528 magnetization 1.7860769
free energy = -0.107806253444E+03 energy without entropy= -0.107823958003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.9167794E-01 (-0.5095279E+01)
number of electron 53.9999974 magnetization 1.6871751
augmentation part 2.2981042 magnetization 1.5695030
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6140
0.6140
free energy = -0.107714575501E+03 energy without entropy= -0.107674556784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1016629E+01 (-0.2047203E+01)
number of electron 53.9999955 magnetization 1.6099957
augmentation part 2.6051084 magnetization 1.5591114
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5801
0.8074 0.3529
free energy = -0.106697946312E+03 energy without entropy= -0.106711026485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2786904E+00 (-0.5997938E+00)
number of electron 53.9999969 magnetization 1.5726045
augmentation part 2.3232604 magnetization 0.9546145
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6168
0.8050 0.8050 0.2404
free energy = -0.106419255954E+03 energy without entropy= -0.106356444010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8556929E+00 (-0.9229453E+00)
number of electron 53.9999955 magnetization 1.4547794
augmentation part 2.5604229 magnetization 1.3852721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7459
1.2783 0.8556 0.6298 0.2199
free energy = -0.107274948816E+03 energy without entropy= -0.107281576180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9256265E-01 (-0.1401251E-01)
number of electron 53.9999963 magnetization 1.4476381
augmentation part 2.4557544 magnetization 0.0575890
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6367
1.3462 0.9034 0.6095 0.2231 0.1015
free energy = -0.107182386166E+03 energy without entropy= -0.107163285275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2790076E+00 (-0.5105356E-02)
number of electron 53.9999964 magnetization 1.5014269
augmentation part 2.4352168 magnetization -0.2957425
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6839
1.1559 1.1559 0.6094 0.2208 0.4806 0.4806
free energy = -0.107461393796E+03 energy without entropy= -0.107484289705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3902932E+00 (-0.2264236E-01)
number of electron 53.9999963 magnetization 1.5330636
augmentation part 2.4603394 magnetization -0.0118863
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7562
1.5008 0.7256 0.7256 0.9951 0.5627 0.5627 0.2210
free energy = -0.107851686978E+03 energy without entropy= -0.107819990533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1258363E+00 (-0.1767155E-01)
number of electron 53.9999959 magnetization 1.4880987
augmentation part 2.5146063 magnetization 0.6945111
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8669
2.0284 0.9731 0.9731 0.6931 0.6931 0.8185 0.2209 0.5355
free energy = -0.107977523327E+03 energy without entropy= -0.107929946014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2281443E+00 (-0.1129791E-01)
number of electron 53.9999960 magnetization 1.4510629
augmentation part 2.5088368 magnetization 0.5865868
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8915
2.3998 1.0137 1.0137 0.7112 0.7112 0.9062 0.2209 0.5236 0.5236
free energy = -0.108205667596E+03 energy without entropy= -0.108166959113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4766929E-01 (-0.4676027E-02)
number of electron 53.9999961 magnetization 1.4560083
augmentation part 2.4943031 magnetization 0.3542288
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
2.4266 1.0125 1.0125 0.6879 0.6879 0.8959 0.7651 0.7651 0.2209 0.5496
free energy = -0.108157998306E+03 energy without entropy= -0.108116709062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7639755E-01 (-0.3044402E-02)
number of electron 53.9999962 magnetization 1.4592891
augmentation part 2.4637420 magnetization -0.1017083
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8342
2.3527 0.9833 0.9833 0.6771 0.6771 0.9448 0.7807 0.7807 0.5310 0.2209
0.2447
free energy = -0.108234395858E+03 energy without entropy= -0.108173463445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.1287740E-01 (-0.4203119E-03)
number of electron 53.9999962 magnetization 1.4594625
augmentation part 2.4616903 magnetization -0.1306239
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7801
2.3604 0.9982 0.9982 0.6790 0.6790 0.9377 0.7860 0.7860 0.5271 0.2209
0.3139 0.0746
free energy = -0.108221518457E+03 energy without entropy= -0.108159225049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1819255E-01 (-0.3506757E-04)
number of electron 53.9999962 magnetization 1.4572762
augmentation part 2.4622775 magnetization -0.1245544
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8107
2.3745 1.0850 1.0850 0.6905 0.6905 0.9289 0.7912 0.7912 0.2209 0.5146
0.5146 0.4260 0.4260
free energy = -0.108203325908E+03 energy without entropy= -0.108140690282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3546792E-02 (-0.5899788E-04)
number of electron 53.9999962 magnetization 1.4654887
augmentation part 2.4584193 magnetization -0.1763974
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8528
2.3385 1.1317 1.1317 0.5677 0.7014 0.7014 0.7723 0.7723 0.9315 0.8012
0.8012 0.2209 0.5341 0.5341
free energy = -0.108199779117E+03 energy without entropy= -0.108139942603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2275367E-01 (-0.8503227E-03)
number of electron 53.9999962 magnetization 1.4673442
augmentation part 2.4610615 magnetization -0.1266272
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8738
2.3709 1.3690 1.3690 0.7288 0.6998 0.6998 0.9215 0.8261 0.8261 0.7812
0.7812 0.2209 0.5283 0.4925 0.4925
free energy = -0.108222532782E+03 energy without entropy= -0.108158523335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3286898E-03 (-0.2008216E-03)
number of electron 53.9999962 magnetization 1.4654999
augmentation part 2.4634472 magnetization -0.0840838
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
2.4424 1.4454 1.4454 0.8445 0.6958 0.6958 0.9790 0.9790 0.9018 0.7955
0.7955 0.2209 0.6127 0.6127 0.5445 0.5445
free energy = -0.108222861472E+03 energy without entropy= -0.108156805351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4888493E-02 (-0.7362958E-03)
number of electron 53.9999962 magnetization 1.4644392
augmentation part 2.4685787 magnetization -0.0203682
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8655
2.4460 1.4491 1.4491 0.8558 0.6954 0.6954 0.9923 0.9923 0.9044 0.7931
0.7931 0.2209 0.6116 0.6116 0.5413 0.5413 0.1207
free energy = -0.108227749965E+03 energy without entropy= -0.108160608340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1092505E-03 (-0.8174322E-04)
number of electron 53.9999962 magnetization 1.4646619
augmentation part 2.4685202 magnetization -0.0242590
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8715
2.4431 1.4256 1.4256 0.7438 0.7438 1.0239 1.0239 0.6956 0.6956 0.9048
0.7887 0.7887 0.6456 0.6456 0.2209 0.5364 0.5364 0.3985
free energy = -0.108227859216E+03 energy without entropy= -0.108161347472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3692178E-02 (-0.9797433E-04)
number of electron 53.9999962 magnetization 1.4682242
augmentation part 2.4679848 magnetization -0.0293865
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9605
2.4412 1.7898 1.5344 1.5344 1.0018 1.1569 1.1569 0.6952 0.6952 0.9082
0.7771 0.7771 0.7267 0.7267 0.2209 0.5293 0.5293 0.5241 0.5241
free energy = -0.108231551394E+03 energy without entropy= -0.108164739984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2815535E-01 (-0.1157495E-02)
number of electron 53.9999962 magnetization 1.4766456
augmentation part 2.4662145 magnetization -0.0470888
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0481
3.4708 2.4454 1.6253 1.6253 0.9697 1.2324 1.2324 0.6953 0.6953 0.8768
0.7487 0.7487 0.8156 0.8156 0.2209 0.5785 0.5785 0.5318 0.5318 0.5231
free energy = -0.108259706746E+03 energy without entropy= -0.108192628099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2388378E-01 (-0.1710398E-02)
number of electron 53.9999962 magnetization 1.4896028
augmentation part 2.4634750 magnetization -0.0719888
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0881
4.5467 2.4029 1.6560 1.6560 0.9664 1.2078 1.2078 0.6954 0.6954 0.7898
0.7898 0.8411 0.8411 0.8642 0.2209 0.6602 0.6602 0.5588 0.5588 0.5401
0.4907
free energy = -0.108283590529E+03 energy without entropy= -0.108219335065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 23) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1793899E-01 (-0.1612638E-02)
number of electron 53.9999962 magnetization 1.5198662
augmentation part 2.4621382 magnetization -0.0662065
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
5.8442 2.3778 1.7226 1.7226 0.9650 1.2192 1.2192 1.2832 1.2832 0.6955
0.6955 0.2209 0.8895 0.7937 0.7937 0.7708 0.7708 0.6275 0.6275 0.5564
0.5564 0.5143
free energy = -0.108301529519E+03 energy without entropy= -0.108243363393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4945976E-01 (-0.3580877E-02)
number of electron 53.9999961 magnetization 1.5795545
augmentation part 2.4645501 magnetization 0.0120958
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
7.4545 2.5055 1.7487 1.7487 0.9647 1.5917 1.5917 1.3233 1.3233 0.6954
0.6954 0.8495 0.8495 0.2209 0.7868 0.7868 0.7057 0.7057 0.7790 0.5824
0.5824 0.5733 0.5089
free energy = -0.108350989279E+03 energy without entropy= -0.108305052102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 25) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4050144E-01 (-0.1548233E-01)
number of electron 53.9999961 magnetization 1.5965340
augmentation part 2.4556365 magnetization -0.1064764
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
7.3962 2.5659 1.7476 1.7476 1.9184 1.9184 0.9647 1.2499 1.2499 0.6954
0.6954 0.8677 0.8677 0.2209 0.8240 0.8240 0.6993 0.6993 0.7709 0.5893
0.5893 0.5782 0.5241 0.5091
free energy = -0.108391490723E+03 energy without entropy= -0.108385884258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3971414E-01 (-0.2202599E-02)
number of electron 53.9999961 magnetization 1.6462005
augmentation part 2.4650462 magnetization 0.0720893
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
7.9484 2.7278 1.7434 1.7434 1.9655 1.9655 0.9647 1.2607 1.2607 0.6954
0.6954 1.0110 1.0110 0.8683 0.8683 0.2209 0.7336 0.7336 0.6616 0.6616
0.6545 0.5733 0.5733 0.5118 0.4026
free energy = -0.108431204859E+03 energy without entropy= -0.108416022777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 27) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1014164E-01 (-0.8461062E-02)
number of electron 53.9999961 magnetization 1.6388433
augmentation part 2.4520900 magnetization -0.1357493
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
7.5835 2.7062 1.7430 1.7430 1.9085 1.9085 0.9647 0.6954 0.6954 1.2682
1.2682 1.1256 1.1256 0.2209 0.8624 0.8624 0.7998 0.7998 0.6810 0.6810
0.6020 0.6020 0.5709 0.5709 0.5090 0.3311
free energy = -0.108421063216E+03 energy without entropy= -0.108443150724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3165004E-01 (-0.3199879E-02)
number of electron 53.9999961 magnetization 1.6503426
augmentation part 2.4621266 magnetization 0.0138727
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
7.4676 2.9868 1.7422 1.7422 1.9580 1.9580 0.9647 1.4741 1.4741 1.1891
1.1891 0.6954 0.6954 0.8412 0.8412 0.2209 0.7102 0.7102 0.7631 0.7631
0.6280 0.6280 0.5947 0.5947 0.5401 0.5081 0.3132
free energy = -0.108452713255E+03 energy without entropy= -0.108452381820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 29) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1607751E-01 (-0.3013033E-03)
number of electron 53.9999961 magnetization 1.6583984
augmentation part 2.4657520 magnetization 0.0728913
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
7.4273 2.9162 1.7420 1.7420 2.1664 2.1664 1.9383 0.9647 1.2399 1.2399
0.6954 0.6954 1.2255 0.8509 0.8509 0.2209 0.7527 0.7527 0.8129 0.8129
0.6673 0.6673 0.5836 0.5836 0.5676 0.5676 0.5035 0.3201
free energy = -0.108468790764E+03 energy without entropy= -0.108462247262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 30) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9271715E-02 (-0.4908099E-04)
number of electron 53.9999960 magnetization 1.6709954
augmentation part 2.4665061 magnetization 0.0983049
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
7.4154 3.4952 1.7422 1.7422 2.0993 2.0993 2.2043 0.9647 1.2490 1.2490
0.6954 0.6954 1.2003 0.2209 0.8443 0.8443 0.8344 0.8344 0.7985 0.7985
0.7253 0.7253 0.5925 0.5925 0.6139 0.6139 0.5589 0.5062 0.3179
free energy = -0.108478062478E+03 energy without entropy= -0.108470044701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 31) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5009202E-02 (-0.2531030E-04)
number of electron 53.9999960 magnetization 1.6858996
augmentation part 2.4667115 magnetization 0.1169894
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
7.4524 3.4748 1.7421 1.7421 2.1841 2.1841 2.2778 0.9647 1.2538 1.2538
0.6954 0.6954 1.1468 1.0430 1.0430 1.0541 0.8559 0.8559 0.2209 0.7358
0.7358 0.6676 0.6676 0.5976 0.5976 0.5917 0.5917 0.5666 0.5052 0.3188
free energy = -0.108483071680E+03 energy without entropy= -0.108474605269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 32) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7055124E-02 (-0.2255599E-03)
number of electron 53.9999961 magnetization 1.6994326
augmentation part 2.4638670 magnetization 0.0912814
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
7.4608 3.9833 2.5663 1.7422 1.7422 2.1334 2.1334 0.9647 1.4278 1.4278
1.2310 1.2310 0.6954 0.6954 0.9864 0.9864 0.8547 0.8547 0.2209 0.7477
0.7477 0.7044 0.7044 0.6523 0.6523 0.5783 0.5783 0.5513 0.5513 0.5073
0.3189
free energy = -0.108490126804E+03 energy without entropy= -0.108486251081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 33) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5586559E-02 (-0.5207124E-04)
number of electron 53.9999961 magnetization 1.7054666
augmentation part 2.4629749 magnetization 0.0847762
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
7.4469 4.4631 2.7850 1.7421 1.7421 2.1848 2.1848 0.9647 1.5147 1.5147
1.2503 1.2503 0.6954 0.6954 1.0376 1.0376 0.8635 0.8635 0.2209 0.7257
0.7257 0.7741 0.7741 0.6659 0.6659 0.6228 0.5737 0.5737 0.5618 0.5618
0.5083 0.3188
free energy = -0.108495713363E+03 energy without entropy= -0.108493350854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 34) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3689304E-02 (-0.4082947E-04)
number of electron 53.9999961 magnetization 1.7117691
augmentation part 2.4637678 magnetization 0.0999522
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
7.4365 5.0766 2.8319 1.7421 1.7421 2.1680 2.1680 0.9647 1.9121 1.2926
1.2926 1.2107 1.2107 0.6954 0.6954 1.2122 0.8568 0.8568 0.2209 0.8405
0.8405 0.7342 0.7342 0.6844 0.6844 0.6395 0.6395 0.5832 0.5832 0.5558
0.5558 0.5075 0.3188
free energy = -0.108499402667E+03 energy without entropy= -0.108495919647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 35) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1706381E-02 (-0.1031234E-04)
number of electron 53.9999961 magnetization 1.7212208
augmentation part 2.4639006 magnetization 0.1107057
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3611
7.4466 5.4012 2.9956 1.7422 1.7422 2.1971 2.1971 2.2241 0.9647 1.4042
1.4042 0.6954 0.6954 1.2023 1.2023 1.0256 0.8575 0.8575 0.9475 0.9475
0.2209 0.7298 0.7298 0.6768 0.6768 0.6929 0.6929 0.5810 0.5810 0.6074
0.5562 0.5562 0.5079 0.3188
free energy = -0.108501109048E+03 energy without entropy= -0.108497466387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 36) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8410512E-03 (-0.7267471E-04)
number of electron 53.9999961 magnetization 1.7274969
augmentation part 2.4622849 magnetization 0.0942561
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
7.4447 5.9392 3.0063 1.7422 1.7422 2.2557 2.2557 2.2050 0.9647 1.4642
1.4642 1.2284 1.2284 0.6954 0.6954 1.0082 0.9659 0.9659 0.8623 0.8623
0.2209 0.7228 0.7228 0.6964 0.6964 0.6896 0.6896 0.6235 0.6235 0.5778
0.5778 0.5588 0.5588 0.5080 0.3188
free energy = -0.108501950099E+03 energy without entropy= -0.108501133919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 37) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1195349E-02 (-0.1403773E-04)
number of electron 53.9999961 magnetization 1.7321399
augmentation part 2.4633905 magnetization 0.1146306
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
7.4412 6.5997 3.2937 1.7422 1.7422 2.2409 2.2409 2.0619 0.9647 1.2577
1.2577 0.6954 0.6954 1.2884 1.2884 1.3168 0.9562 0.9562 0.8516 0.8516
0.2209 0.9075 0.9075 0.7318 0.7318 0.6769 0.6769 0.7279 0.6278 0.6278
0.5798 0.5798 0.5080 0.5491 0.5491 0.3188
free energy = -0.108503145448E+03 energy without entropy= -0.108500297996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 38) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8342590E-03 (-0.1111344E-04)
number of electron 53.9999961 magnetization 1.7353433
augmentation part 2.4641739 magnetization 0.1278347
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
7.4400 7.3390 3.3621 1.7422 1.7422 2.2643 2.2643 2.2517 0.9647 1.7274
1.4409 1.4409 0.6954 0.6954 1.1855 1.1855 1.0498 0.8780 0.8780 0.8884
0.8884 0.2209 0.7141 0.7141 0.7664 0.7664 0.6933 0.6933 0.6378 0.6378
0.6260 0.5790 0.5790 0.5084 0.5540 0.5540 0.3188
free energy = -0.108503979707E+03 energy without entropy= -0.108499903915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 39) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4524359E-03 (-0.1334544E-05)
number of electron 53.9999961 magnetization 1.7386305
augmentation part 2.4641650 magnetization 0.1309205
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4045
7.4408 7.7385 3.2364 1.7422 1.7422 2.5389 2.2763 2.2763 0.9647 1.6200
1.5255 1.5255 0.6954 0.6954 1.1992 1.1992 1.1632 0.8557 0.8557 0.2209
0.8001 0.8001 0.8692 0.8692 0.7417 0.7417 0.6911 0.6911 0.6736 0.6736
0.6418 0.5811 0.5811 0.5776 0.5491 0.5491 0.5085 0.3188
free energy = -0.108504432143E+03 energy without entropy= -0.108500390822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 40) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4282745E-03 (-0.8415957E-06)
number of electron 53.9999961 magnetization 1.7442138
augmentation part 2.4639164 magnetization 0.1330100
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4279
7.4412 8.2616 3.2697 2.9392 1.7422 1.7422 2.2569 2.2569 0.9647 1.5251
1.5251 1.5812 1.5812 0.6954 0.6954 1.2005 1.2005 0.9077 0.9077 0.2209
0.8338 0.8338 0.9041 0.9041 0.7347 0.7347 0.7421 0.7421 0.6845 0.6845
0.6439 0.6439 0.5792 0.5792 0.5963 0.5085 0.5530 0.5530 0.3188
free energy = -0.108504860417E+03 energy without entropy= -0.108501246448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 41) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7548975E-03 (-0.1236835E-05)
number of electron 53.9999961 magnetization 1.7491487
augmentation part 2.4636087 magnetization 0.1337439
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
8.7636 7.4415 3.6458 3.0151 1.7422 1.7422 2.2509 2.2509 0.9647 1.9800
1.5728 1.5728 1.5734 1.2034 1.2034 0.6954 0.6954 0.8904 0.8904 0.9484
0.9484 0.8308 0.8308 0.2209 0.7359 0.7359 0.8045 0.8045 0.6852 0.6852
0.6964 0.6964 0.5843 0.5843 0.6006 0.6006 0.5085 0.5512 0.5512 0.3188
free energy = -0.108505615315E+03 energy without entropy= -0.108502519416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 42) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5891790E-03 (-0.6553125E-06)
number of electron 53.9999961 magnetization 1.7533683
augmentation part 2.4634512 magnetization 0.1356721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4938
9.6362 7.4416 4.6657 2.6905 2.6905 1.7422 1.7422 2.2595 2.2595 0.9647
1.5339 1.5339 0.6954 0.6954 1.3854 1.3854 1.1965 1.1965 0.9070 0.9070
0.2209 0.8370 0.8370 0.9160 0.9160 0.7343 0.7343 0.6846 0.6846 0.7290
0.7290 0.7394 0.6415 0.6415 0.5807 0.5807 0.5085 0.5821 0.5503 0.5503
0.3188
free energy = -0.108506204494E+03 energy without entropy= -0.108503389208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 43) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4212133E-03 (-0.5137928E-06)
number of electron 53.9999961 magnetization 1.7555596
augmentation part 2.4633823 magnetization 0.1367765
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
10.4101 7.4414 5.4791 2.7947 2.5466 1.7422 1.7422 2.2458 2.2458 0.9647
2.0376 1.5658 1.5658 1.2043 1.2043 0.6954 0.6954 1.1549 0.9220 0.9220
0.9797 0.9797 0.8353 0.8353 0.2209 0.7357 0.7357 0.8026 0.8026 0.6868
0.6868 0.6841 0.6841 0.6198 0.5850 0.5850 0.5085 0.5861 0.5861 0.5509
0.5509 0.3188
free energy = -0.108506625707E+03 energy without entropy= -0.108503938248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 44) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2781840E-03 (-0.1446926E-05)
number of electron 53.9999961 magnetization 1.7569205
augmentation part 2.4636713 magnetization 0.1422724
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
11.1913 7.4413 6.2910 1.7422 1.7422 2.6836 2.6836 2.2406 2.2406 2.4373
0.9647 1.5908 1.5908 0.6954 0.6954 1.2046 1.2046 1.1714 1.1714 0.9168
0.9168 1.0248 0.8340 0.8340 0.2209 0.7370 0.7370 0.8105 0.8105 0.6824
0.6824 0.7018 0.7018 0.6833 0.6035 0.6035 0.5815 0.5815 0.6065 0.5084
0.5512 0.5512 0.3188
free energy = -0.108506903891E+03 energy without entropy= -0.108503706060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 45) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1414683E-03 (-0.2021076E-06)
number of electron 53.9999961 magnetization 1.7579994
augmentation part 2.4637399 magnetization 0.1443353
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
11.7709 7.4413 6.7226 2.9228 2.9228 1.7422 1.7422 2.2430 2.2430 2.2196
0.9647 1.6008 1.6008 0.6954 0.6954 1.2058 1.2058 1.2020 1.0749 1.0749
0.9217 0.9217 0.2209 0.8330 0.8330 0.9111 0.9111 0.7372 0.7372 0.7701
0.7701 0.6843 0.6843 0.6570 0.6570 0.5853 0.5853 0.5899 0.5899 0.5084
0.5507 0.5507 0.5627 0.3188
free energy = -0.108507045360E+03 energy without entropy= -0.108503727590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 46) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7995920E-04 (-0.3826566E-07)
number of electron 53.9999961 magnetization 1.7597058
augmentation part 2.4637664 magnetization 0.1464362
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5674
12.5452 6.4408 1.8524 1.8524 2.8789 2.8789 2.8170 2.8170 2.1808 1.5244
1.5244 1.6391 1.6391 0.2542 0.2542 1.3174 1.1446 1.1446 1.1229 1.1229
0.7773 0.7773 0.8552 0.8552 0.9032 0.9032 0.7557 0.7557 0.6908 0.6908
0.4630 0.5492 0.5492 0.6615 0.6615 0.5910 0.5910 0.5796 0.5796 0.5561
free energy = -0.108507125319E+03 energy without entropy= -0.108503758628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 47) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7107005E-04 (-0.3270125E-06)
number of electron 53.9999961 magnetization 1.7602000
augmentation part 2.4636296 magnetization 0.1449703
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
13.1087 6.7510 3.1488 3.1488 1.8551 1.8551 2.4201 2.4201 2.2603 1.8498
1.8498 1.4892 1.4892 0.2570 0.2570 1.2762 1.2762 1.0612 1.0612 1.1681
1.1681 0.7552 0.7552 0.9189 0.9189 0.8766 0.8766 0.7120 0.7120 0.6817
0.6817 0.4629 0.6894 0.5311 0.5311 0.6039 0.6039 0.5830 0.5830 0.5878
0.5561
free energy = -0.108507196389E+03 energy without entropy= -0.108504064884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 48) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2902137E-04 (-0.5781812E-07)
number of electron 53.9999961 magnetization 1.7606543
augmentation part 2.4636695 magnetization 0.1460298
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
13.4644 6.8842 3.4668 1.8456 1.8456 2.6731 2.6731 2.3776 2.3776 1.4996
1.4996 1.7530 1.7530 1.7222 0.2603 0.2603 1.0924 1.0924 1.2309 1.2309
0.7686 0.7686 0.8426 0.8426 0.9035 0.9035 0.8626 0.8626 0.7011 0.7011
0.7049 0.7049 0.4631 0.5325 0.5325 0.6044 0.6044 0.6333 0.5815 0.5815
0.5816 0.5563
free energy = -0.108507225410E+03 energy without entropy= -0.108504020155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 49) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2150034E-04 (-0.8270806E-08)
number of electron 53.9999961 magnetization 1.7610862
augmentation part 2.4636494 magnetization 0.1461535
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6114
13.9242 7.0835 4.1654 1.8458 1.8458 3.0030 3.0030 2.1711 2.1711 2.0790
1.5064 1.5064 1.6998 1.6998 0.2611 0.2611 1.2894 1.2894 1.0837 1.0837
0.7526 0.7526 1.0429 1.0429 0.8908 0.8908 0.8993 0.8993 0.7113 0.7113
0.6999 0.6999 0.4634 0.7070 0.5294 0.5294 0.5912 0.5912 0.5772 0.5772
0.6158 0.5881 0.5548
free energy = -0.108507246911E+03 energy without entropy= -0.108504079590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 50) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1970053E-04 (-0.9209040E-08)
number of electron 53.9999961 magnetization 1.7613319
augmentation part 2.4636514 magnetization 0.1463852
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6151
14.0409 7.4051 4.4267 2.8881 2.8881 1.8416 1.8416 2.2207 2.2207 2.2378
1.5913 1.5913 1.5694 1.5694 1.4124 1.4124 0.2713 0.2713 1.0642 1.0642
0.7536 0.7536 1.0857 0.8864 0.8864 0.9346 0.9346 0.9067 0.9067 0.7148
0.7148 0.7636 0.6790 0.6790 0.4664 0.5266 0.5266 0.5985 0.5985 0.5775
0.5775 0.6216 0.5872 0.5564
free energy = -0.108507266611E+03 energy without entropy= -0.108504101446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 51) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1086862E-04 (-0.7750649E-08)
number of electron 53.9999961 magnetization 1.7615308
augmentation part 2.4636709 magnetization 0.1468269
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6224
13.9723 7.5652 4.5992 1.8989 1.8989 2.6272 2.6272 1.6547 1.6547 1.4501
1.4501 1.6131 1.3723 1.3723 1.1879 1.1879 0.3523 0.3523 1.0895 1.0895
0.9084 0.9084 0.9703 0.8492 0.8492 0.7380 0.7380 0.7415 0.7415 0.6866
0.6866 0.4992 0.4992 0.5681 0.5681 0.5720 0.5720 0.6132 0.6132 0.5570
free energy = -0.108507277480E+03 energy without entropy= -0.108504082117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 52) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7806038E-05 (-0.5349589E-08)
number of electron 53.9999961 magnetization 1.7615308
augmentation part 2.4636709 magnetization 0.1468269
free energy = -0.108507285286E+03 energy without entropy= -0.108504060751E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5588 2 -59.3101 3 -59.1976 4 -60.3547 5 -59.7043
6 -59.9542 7 -42.8863 8 -42.8564 9 -43.1553 10 -42.3686
11 -42.4425 12 -42.2596 13 -41.8643 14 -41.6808 15 -40.9085
16 -42.1247 17 -41.9748 18 -41.9025 19 -81.5539 20 -80.0854
21 -81.5459
E-fermi : -4.6821 XC(G=0): -0.2785 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4562 1.00000
2 -26.3745 1.00000
3 -26.3328 1.00000
4 -18.9209 1.00000
5 -17.5537 1.00000
6 -17.4558 1.00000
7 -15.3527 1.00000
8 -15.0679 1.00000
9 -13.8112 1.00000
10 -12.6660 1.00000
11 -12.3380 1.00000
12 -12.0530 1.00000
13 -11.6335 1.00000
14 -11.3979 1.00000
15 -11.3844 1.00000
16 -10.8936 1.00000
17 -10.8508 1.00000
18 -10.2365 1.00000
19 -10.1968 1.00000
20 -9.1456 1.00000
21 -8.4807 1.00000
22 -8.1164 1.00000
23 -7.6203 1.00000
24 -7.0753 1.00000
25 -6.8108 1.00000
26 -6.1886 1.00000
27 -5.2531 1.00021
28 -4.7860 0.88060
29 -2.2074 -0.00000
30 -1.4058 -0.00000
31 -0.6314 -0.00000
32 -0.4828 -0.00000
33 -0.3068 -0.00000
34 -0.2239 -0.00000
35 -0.0322 -0.00000
36 0.0836 -0.00000
37 0.1444 -0.00000
38 0.2083 -0.00000
39 0.2712 -0.00000
40 0.3224 -0.00000
41 0.3410 -0.00000
42 0.3724 -0.00000
43 0.4393 -0.00000
44 0.4582 -0.00000
45 0.4742 -0.00000
46 0.5416 -0.00000
47 0.5469 -0.00000
48 0.5803 -0.00000
49 0.6010 -0.00000
50 0.6111 -0.00000
51 0.6292 -0.00000
52 0.6632 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4013 1.00000
2 -26.2482 1.00000
3 -25.6926 1.00000
4 -18.8520 1.00000
5 -17.5287 1.00000
6 -17.4313 1.00000
7 -14.9868 1.00000
8 -14.9804 1.00000
9 -13.7223 1.00000
10 -12.6111 1.00000
11 -12.2559 1.00000
12 -12.0097 1.00000
13 -11.5769 1.00000
14 -11.3295 1.00000
15 -10.8759 1.00000
16 -10.7242 1.00000
17 -10.5379 1.00000
18 -10.1830 1.00000
19 -9.7713 1.00000
20 -8.9522 1.00000
21 -8.4003 1.00000
22 -7.9742 1.00000
23 -7.5308 1.00000
24 -6.9566 1.00000
25 -6.7326 1.00000
26 -4.9341 1.03528
27 -4.5639 0.08392
28 -3.3841 -0.00000
29 -2.1221 -0.00000
30 -1.1318 -0.00000
31 -0.5472 -0.00000
32 -0.4201 -0.00000
33 -0.2047 -0.00000
34 -0.0889 -0.00000
35 0.0138 -0.00000
36 0.1677 -0.00000
37 0.1993 -0.00000
38 0.2586 -0.00000
39 0.2858 -0.00000
40 0.3572 -0.00000
41 0.3787 -0.00000
42 0.4147 -0.00000
43 0.4482 -0.00000
44 0.4592 -0.00000
45 0.4727 -0.00000
46 0.5431 -0.00000
47 0.5517 -0.00000
48 0.5906 -0.00000
49 0.6060 -0.00000
50 0.6202 -0.00000
51 0.6509 0.00000
52 0.6850 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.772 27.592 -0.013 0.005 -0.000 -0.025 0.010 -0.001
27.592 38.512 -0.019 0.007 -0.000 -0.035 0.013 -0.001
-0.013 -0.019 4.387 0.003 -0.003 8.184 0.006 -0.005
0.005 0.007 0.003 4.387 0.002 0.006 8.184 0.004
-0.000 -0.000 -0.003 0.002 4.388 -0.005 0.004 8.187
-0.025 -0.035 8.184 0.006 -0.005 15.278 0.012 -0.009
0.010 0.013 0.006 8.184 0.004 0.012 15.279 0.007
-0.001 -0.001 -0.005 0.004 8.187 -0.009 0.007 15.283
pseudopotential strength for first ion, spin component: 2
19.719 27.520 -0.019 -0.013 -0.006 -0.036 -0.025 -0.012
27.520 38.412 -0.026 -0.019 -0.009 -0.049 -0.035 -0.016
-0.019 -0.026 4.370 -0.002 -0.003 8.153 -0.003 -0.005
-0.013 -0.019 -0.002 4.359 -0.002 -0.003 8.133 -0.004
-0.006 -0.009 -0.003 -0.002 4.368 -0.005 -0.004 8.149
-0.036 -0.049 8.153 -0.003 -0.005 15.220 -0.006 -0.010
-0.025 -0.035 -0.003 8.133 -0.004 -0.006 15.183 -0.007
-0.012 -0.016 -0.005 -0.004 8.149 -0.010 -0.007 15.214
total augmentation occupancy for first ion, spin component: 1
10.852 -5.674 -2.289 -1.270 -3.855 0.888 0.408 1.500
-5.674 3.315 1.531 0.862 2.494 -0.558 -0.226 -0.902
-2.289 1.531 6.606 -1.041 -0.386 -2.171 0.376 0.203
-1.270 0.862 -1.041 2.442 0.657 0.375 -0.589 -0.235
-3.855 2.494 -0.386 0.657 5.402 0.197 -0.236 -1.726
0.888 -0.558 -2.171 0.375 0.197 0.750 -0.131 -0.081
0.408 -0.226 0.376 -0.589 -0.236 -0.131 0.166 0.094
1.500 -0.902 0.203 -0.235 -1.726 -0.081 0.094 0.589
total augmentation occupancy for first ion, spin component: 2
0.522 -0.342 -0.001 -0.014 -0.016 -0.003 -0.030 -0.000
-0.342 0.294 0.064 0.227 0.092 -0.006 -0.000 -0.009
-0.001 0.064 0.145 0.116 0.052 -0.048 0.003 -0.004
-0.014 0.227 0.116 0.457 0.184 -0.001 -0.044 -0.010
-0.016 0.092 0.052 0.184 0.153 -0.004 -0.007 -0.036
-0.003 -0.006 -0.048 -0.001 -0.004 0.017 -0.004 -0.000
-0.030 -0.000 0.003 -0.044 -0.007 -0.004 0.008 -0.001
-0.000 -0.009 -0.004 -0.010 -0.036 -0.000 -0.001 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1139.29461 1945.50146 235.62982 280.78458 -492.08426 -185.14342
Hartree 1745.39762 2317.80624 1142.71017 192.77487 -371.93282 -176.30692
E(xc) -215.42229 -214.61981 -215.98195 0.53280 -0.22573 -0.01361
Local -3440.31552 -4804.78623 -1973.27925 -468.55936 854.67634 369.07253
n-local -85.93134 -85.92381 -94.92069 -1.67672 -3.48468 0.49523
augment 13.06890 13.00740 16.29832 0.09179 0.91675 -0.46278
Kinetic 850.04147 839.02770 887.08631 -4.29151 11.33122 -7.63899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 7.0775987 10.9570881 -1.5131187 -0.3435400 -0.8031953 0.0020541
in kB 0.9449640 1.4629332 -0.2020237 -0.0458677 -0.1072384 0.0002742
external PRESSURE = 0.7352912 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.201E+03 -.313E+02 -.599E+02 0.197E+03 0.325E+02 0.607E+02 0.774E+01 0.283E+01 -.133E+01 0.119E-03 0.225E-03 0.209E-03
-.109E+03 0.192E+02 0.965E+02 0.112E+03 -.199E+02 -.948E+02 -.588E+00 0.263E+01 0.774E+00 -.705E-04 -.357E-03 0.447E-03
-.104E+03 -.143E+03 0.411E+00 0.103E+03 0.142E+03 -.146E+01 -.119E+01 -.331E+01 -.172E+01 -.165E-03 -.476E-03 0.965E-04
0.117E+03 0.140E+03 -.970E+02 -.124E+03 -.143E+03 0.100E+03 0.636E+01 0.187E+01 -.237E+01 0.396E-03 0.400E-03 -.747E-04
-.862E+02 -.139E+03 0.134E+02 0.918E+02 0.149E+03 -.128E+02 -.584E+00 -.295E+01 -.129E+01 0.961E-03 0.106E-02 -.343E-03
0.158E+03 -.191E+03 -.166E+02 -.163E+03 0.203E+03 0.173E+02 0.296E+01 -.611E+01 0.191E+00 0.493E-03 -.297E-03 0.877E-04
0.148E+02 -.232E+00 0.765E+02 -.190E+02 -.438E+00 -.824E+02 0.380E+01 0.766E+00 0.475E+01 0.600E-04 -.270E-04 0.146E-03
-.479E+01 -.654E+02 0.379E+02 0.349E+01 0.713E+02 -.423E+02 0.121E+01 -.480E+01 0.381E+01 -.978E-05 -.821E-04 0.359E-04
-.537E+02 -.249E+02 -.484E+02 0.593E+02 0.256E+02 0.562E+02 -.409E+01 -.306E+00 -.559E+01 -.596E-04 -.945E-04 -.284E-05
0.123E+02 0.694E+02 -.429E+02 -.120E+02 -.738E+02 0.454E+02 0.240E+00 0.467E+01 -.287E+01 0.503E-04 0.733E-04 -.203E-04
0.290E+02 -.170E+02 -.699E+02 -.301E+02 0.202E+02 0.732E+02 0.118E+01 -.379E+01 -.350E+01 0.117E-03 0.758E-04 -.544E-04
0.674E+02 0.304E+02 0.273E+02 -.709E+02 -.304E+02 -.305E+02 0.432E+01 -.709E-01 0.322E+01 0.870E-04 0.620E-04 0.113E-04
-.578E+02 0.552E+01 0.283E+01 0.611E+02 -.625E+01 -.328E+01 -.403E+01 0.913E+00 0.106E+00 0.218E-03 0.507E-04 -.116E-04
0.428E+01 -.378E+02 0.517E+02 -.436E+01 0.395E+02 -.551E+02 0.484E+00 -.219E+01 0.367E+01 0.440E-04 0.164E-03 -.145E-03
0.132E+01 -.505E+02 -.422E+02 -.160E+01 0.542E+02 0.460E+02 0.259E+00 -.362E+01 -.361E+01 0.760E-04 0.194E-03 0.766E-04
0.824E+02 -.217E+02 0.351E+01 -.881E+02 0.217E+02 -.379E+01 0.558E+01 -.341E+00 0.342E+00 0.101E-03 -.276E-04 0.138E-04
0.390E+01 -.508E+02 -.671E+02 -.290E+01 0.534E+02 0.715E+02 -.157E+01 -.201E+01 -.465E+01 0.998E-04 -.890E-04 -.233E-04
0.863E+01 -.647E+02 0.449E+02 -.710E+01 0.682E+02 -.483E+02 -.201E+01 -.340E+01 0.365E+01 0.794E-04 -.766E-04 0.447E-04
-.206E+03 0.230E+03 0.307E+02 0.233E+03 -.262E+03 -.413E+02 -.271E+02 0.279E+02 0.106E+02 0.218E-03 0.101E-02 0.326E-03
0.157E+03 0.188E+03 -.188E+02 -.192E+03 -.237E+03 0.228E+02 0.305E+02 0.421E+02 -.350E+01 0.184E-04 -.843E-04 -.693E-04
0.132E+03 0.739E+02 0.653E+02 -.145E+03 -.107E+03 -.775E+02 0.111E+02 0.298E+02 0.111E+02 0.900E-03 0.446E-04 0.428E-03
-----------------------------------------------------------------------------------------------
-.346E+02 -.805E+02 -.119E+02 -.284E-13 -.242E-12 0.284E-13 0.346E+02 0.805E+02 0.119E+02 0.373E-02 0.175E-02 0.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.18187 9.70396 10.59612 3.467925 4.029383 -0.559831
6.72500 11.16707 9.28632 2.521451 1.907596 2.464040
7.22861 12.43733 9.67812 -2.328630 -5.018172 -2.764912
4.74164 7.91302 11.34380 -1.207937 -0.534243 1.019763
24.47794 10.10785 9.74693 4.994113 6.783311 -0.725951
4.20139 11.33455 10.31021 -1.588287 5.126396 0.851812
6.06594 11.04746 8.45788 -0.376376 0.096684 -1.112387
7.02925 13.26104 9.04289 -0.094755 1.072948 -0.559896
7.82725 12.49940 10.50598 1.478208 0.460474 2.226953
4.72075 6.95866 11.91661 0.507255 0.267263 -0.421074
4.52783 8.73388 12.08230 0.102857 -0.607296 -0.226041
3.85986 7.91930 10.65039 0.875271 -0.073305 0.066358
25.63074 9.84309 9.69632 -0.713665 0.176113 -0.343604
24.36440 10.69360 8.73688 0.399358 -0.480123 0.334693
24.42580 10.90270 10.53964 -0.022399 0.130490 0.238295
3.10328 11.36957 10.24441 -0.112405 -0.291300 0.061178
4.52591 11.75684 11.29319 -0.570141 0.525374 -0.219415
4.61058 12.02916 9.53947 -0.475756 0.055498 0.223899
6.02900 8.14766 10.70965 -0.533074 -3.285514 0.027849
23.77206 9.13972 9.83564 -4.656296 -6.609538 0.483709
4.72441 10.15024 10.20822 -1.666717 -3.732040 -1.065439
-----------------------------------------------------------------------------------
total drift: -0.009363 -0.001658 -0.017939
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -108.5072852857 eV
energy without entropy= -108.5040607514 energy(sigma->0) = -108.50621044
d Force =-0.8642364E+00[-0.406E+01, 0.233E+01] d Energy =-0.6919269E+00-0.172E+00
d Force =-0.7523684E+02[-0.799E+02,-0.706E+02] d Ewald =-0.7537998E+02 0.143E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.691927 1 .order 0.864236 -2.332637 4.061109
(g-gl).g = 0.363E+01 g.g = 0.340E+01 gl.gl = 0.477E+01
g(Force) = 0.340E+01 g(Stress)= 0.000E+00 ortho =-0.234E+00
gamma = 0.76093
trial = 0.72449
opt step = 0.29252 (harmonic = 0.26432) maximal distance =0.04800376
next E = -109.681464 (d E = -0.48225)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9997887E+00 (-0.1185022E+02)
number of electron 53.9999962 magnetization 1.7783508
augmentation part 2.3788404 magnetization -0.0440076
free energy = -0.109507066186E+03 energy without entropy= -0.109512858657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1177777E+00 (-0.4570706E+00)
number of electron 53.9999962 magnetization 1.7774263
augmentation part 2.3958189 magnetization 0.1956878
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6792
0.6792
free energy = -0.109624843840E+03 energy without entropy= -0.109611304982E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2876703E-01 (-0.2108849E-01)
number of electron 53.9999962 magnetization 1.7857717
augmentation part 2.3859894 magnetization 0.0988601
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8853
1.1218 0.6488
free energy = -0.109653610874E+03 energy without entropy= -0.109663268139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5117785E-03 (-0.7622058E-02)
number of electron 53.9999963 magnetization 1.8037517
augmentation part 2.3728364 magnetization -0.0018770
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
1.9106 0.7322 0.7322
free energy = -0.109653099096E+03 energy without entropy= -0.109683758327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1399445E-01 (-0.5965018E-02)
number of electron 53.9999962 magnetization 1.7983869
augmentation part 2.4062788 magnetization 0.4225807
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9782
2.2154 0.8220 0.4377 0.4377
free energy = -0.109639104651E+03 energy without entropy= -0.109601864726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8686955E-02 (-0.4249177E-02)
number of electron 53.9999962 magnetization 1.8008562
augmentation part 2.3819436 magnetization 0.1556055
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9782
2.3401 0.8521 0.7371 0.4808 0.4808
free energy = -0.109647791606E+03 energy without entropy= -0.109650570342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1261082E-01 (-0.6878078E-03)
number of electron 53.9999963 magnetization 1.8030023
augmentation part 2.3802477 magnetization 0.1214619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8707
2.3414 0.7734 0.7734 0.4688 0.4688 0.3983
free energy = -0.109660402430E+03 energy without entropy= -0.109667748305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3708125E-02 (-0.1505356E-03)
number of electron 53.9999963 magnetization 1.8026693
augmentation part 2.3826064 magnetization 0.1496978
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9429
2.3675 0.9191 0.8750 0.8750 0.6613 0.4512 0.4512
free energy = -0.109664110555E+03 energy without entropy= -0.109666994514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4436866E-02 (-0.8588148E-04)
number of electron 53.9999963 magnetization 1.8008139
augmentation part 2.3840540 magnetization 0.1647913
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
2.9021 2.3754 1.0243 1.0243 0.6893 0.6206 0.4424 0.4424
free energy = -0.109659673689E+03 energy without entropy= -0.109659591556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.6155930E-02 (-0.5539341E-03)
number of electron 53.9999962 magnetization 1.7981490
augmentation part 2.3846791 magnetization 0.1664615
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
4.2751 2.3701 1.0417 1.0417 0.4437 0.4437 0.6319 0.6130 0.6130
free energy = -0.109653517759E+03 energy without entropy= -0.109653097275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6924003E-02 (-0.1030365E-02)
number of electron 53.9999962 magnetization 1.8077636
augmentation part 2.3832667 magnetization 0.1560526
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
3.1645 3.1645 2.3369 1.0973 1.0973 0.4448 0.4448 0.8351 0.7745 0.6382
free energy = -0.109646593756E+03 energy without entropy= -0.109649281206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.1613003E-02 (-0.1051012E-01)
number of electron 53.9999963 magnetization 1.8092084
augmentation part 2.3802742 magnetization 0.1254260
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
2.9410 2.9410 2.3362 1.2158 1.2158 0.8110 0.8110 0.4445 0.4445 0.5977
0.5977
free energy = -0.109644980753E+03 energy without entropy= -0.109653180032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2556279E-01 (-0.9301587E-03)
number of electron 53.9999963 magnetization 1.8111842
augmentation part 2.3824049 magnetization 0.1595893
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
2.7801 2.7801 2.5011 1.6405 1.2431 0.8906 0.8906 0.4444 0.4444 0.6787
0.5928 0.5928
free energy = -0.109670543547E+03 energy without entropy= -0.109674288199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2635203E-02 (-0.6351896E-04)
number of electron 53.9999963 magnetization 1.8122212
augmentation part 2.3820251 magnetization 0.1597334
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
2.7233 2.7233 2.6858 1.8329 1.3063 0.8998 0.8998 0.9309 0.4445 0.4445
0.6898 0.5965 0.5965
free energy = -0.109673178750E+03 energy without entropy= -0.109676961671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3442140E-03 (-0.2427363E-03)
number of electron 53.9999963 magnetization 1.8137574
augmentation part 2.3817844 magnetization 0.1604411
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
2.8418 2.8418 2.7334 1.9168 1.3209 1.1086 0.9190 0.9190 0.4445 0.4445
0.8023 0.7314 0.5933 0.5933
free energy = -0.109673522964E+03 energy without entropy= -0.109677480474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9778766E-04 (-0.3727314E-03)
number of electron 53.9999963 magnetization 1.8161692
augmentation part 2.3817706 magnetization 0.1613064
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3190
2.9611 2.9611 2.8034 2.1387 1.3692 1.3692 0.9146 0.9146 0.4445 0.4445
0.8320 0.8320 0.5954 0.5954 0.6088
free energy = -0.109673425176E+03 energy without entropy= -0.109677647432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1744169E-02 (-0.2139054E-03)
number of electron 53.9999962 magnetization 1.8190301
augmentation part 2.3818180 magnetization 0.1651004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
3.0296 3.0296 3.0297 2.3433 1.6418 1.0188 1.0188 1.1252 0.8913 0.8913
0.4445 0.4445 0.6903 0.6769 0.5950 0.5950
free energy = -0.109675169345E+03 energy without entropy= -0.109679158309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1928768E-02 (-0.1042523E-03)
number of electron 53.9999962 magnetization 1.8218128
augmentation part 2.3817219 magnetization 0.1686428
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
3.0559 3.0559 3.4610 2.4688 1.8737 1.2517 1.2517 0.9749 0.9749 0.4445
0.4445 0.8299 0.8299 0.7092 0.6186 0.6186 0.6241
free energy = -0.109677098113E+03 energy without entropy= -0.109680972068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1925439E-02 (-0.1752794E-04)
number of electron 53.9999962 magnetization 1.8241874
augmentation part 2.3817633 magnetization 0.1727721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4462
4.3513 3.0706 3.0706 2.5270 2.2247 1.4954 1.4954 1.0012 1.0012 0.4445
0.4445 0.8449 0.8449 0.7730 0.6213 0.6213 0.6001 0.6001
free energy = -0.109679023552E+03 energy without entropy= -0.109682684152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 20) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7745375E-03 (-0.9150513E-05)
number of electron 53.9999962 magnetization 1.8252412
augmentation part 2.3817058 magnetization 0.1734060
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
5.3282 3.0712 3.0712 2.5307 2.2664 1.7588 1.2830 1.0774 1.0774 1.0166
0.8913 0.8913 0.4445 0.4445 0.7065 0.6089 0.6089 0.6014 0.6014
free energy = -0.109679798089E+03 energy without entropy= -0.109683565021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3362722E-03 (-0.1400655E-05)
number of electron 53.9999962 magnetization 1.8265327
augmentation part 2.3816964 magnetization 0.1745130
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
5.8870 3.0720 3.0720 2.5069 2.5069 1.9602 1.1204 1.1204 1.1528 1.1528
0.9164 0.9164 0.4445 0.4445 0.7158 0.6974 0.5990 0.5990 0.6336 0.6119
free energy = -0.109680134362E+03 energy without entropy= -0.109683929461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 22) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2545231E-03 (-0.3114577E-05)
number of electron 53.9999962 magnetization 1.8275359
augmentation part 2.3817020 magnetization 0.1755730
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
6.2616 3.0718 3.0718 2.6714 2.6714 1.9032 1.4370 1.1302 1.1302 1.1804
0.9287 0.9287 0.4445 0.4445 0.8026 0.8026 0.6946 0.5955 0.5955 0.6136
0.5696
free energy = -0.109680388885E+03 energy without entropy= -0.109684158889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 23) ---------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) :-0.1944273E-03 (-0.6760787E-06)
number of electron 53.9999962 magnetization 1.8284436
augmentation part 2.3817587 magnetization 0.1771752
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
6.7448 3.0713 3.0713 2.9597 2.5854 1.7819 1.7819 1.1728 1.1728 1.0793
0.9809 0.9809 0.4445 0.4445 0.8696 0.8696 0.7294 0.6690 0.5986 0.5986
0.6145 0.5549
free energy = -0.109680583312E+03 energy without entropy= -0.109684242764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 24) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1139519E-03 (-0.9627656E-06)
number of electron 53.9999962 magnetization 1.8291592
augmentation part 2.3817516 magnetization 0.1777703
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5594
7.0851 3.0714 3.0714 3.5074 2.4036 2.1209 1.9478 1.2050 1.2050 1.0705
1.0705 0.9421 0.9421 0.4445 0.4445 0.8236 0.8236 0.6675 0.6675 0.5961
0.5961 0.6199 0.5400
free energy = -0.109680697264E+03 energy without entropy= -0.109684369445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7902744E-04 (-0.6106758E-06)
number of electron 53.9999962 magnetization 1.8296299
augmentation part 2.3817612 magnetization 0.1783000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
7.4063 3.0711 3.0711 3.7073 2.4340 2.4340 1.7834 1.2053 1.2053 1.1977
1.1561 0.9690 0.9690 0.4445 0.4445 0.8521 0.8521 0.7318 0.5999 0.5999
0.6405 0.6405 0.5811 0.4605
free energy = -0.109680776291E+03 energy without entropy= -0.109684449388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4113602E-04 (-0.3005825E-06)
number of electron 53.9999962 magnetization 1.8301873
augmentation part 2.3817490 magnetization 0.1787046
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5768
7.7041 3.0711 3.0711 3.9934 2.4758 2.4758 1.5921 1.5921 1.2694 1.2694
1.0505 1.0505 1.1155 0.8957 0.8957 0.4445 0.4445 0.7406 0.7406 0.6781
0.5967 0.5967 0.6172 0.5774 0.4609
free energy = -0.109680817427E+03 energy without entropy= -0.109684509138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 27) ---------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) :-0.4059897E-04 (-0.1367994E-06)
number of electron 53.9999962 magnetization 1.8306739
augmentation part 2.3817533 magnetization 0.1792895
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6142
8.2674 4.3437 3.0710 3.0710 2.5878 2.5878 2.1522 1.8439 1.1826 1.1826
0.9856 0.9856 1.0685 1.0685 0.4445 0.4445 0.8700 0.8700 0.7715 0.6996
0.5993 0.5993 0.6603 0.6149 0.5635 0.4333
free energy = -0.109680858026E+03 energy without entropy= -0.109684536204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2805096E-04 (-0.1742421E-06)
number of electron 53.9999962 magnetization 1.8309544
augmentation part 2.3817381 magnetization 0.1793911
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6200
8.5067 4.7146 3.0710 3.0710 2.6882 2.6882 2.2283 1.7688 1.1646 1.1646
1.0724 1.0724 1.1166 1.1166 0.8797 0.8797 0.4445 0.4445 0.7596 0.7596
0.5968 0.5968 0.6614 0.6614 0.6246 0.5635 0.4233
free energy = -0.109680886077E+03 energy without entropy= -0.109684589693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 29) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1601876E-04 (-0.3339361E-07)
number of electron 53.9999962 magnetization 1.8312438
augmentation part 2.3817376 magnetization 0.1796636
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6337
8.7578 5.1384 3.0710 3.0710 2.8907 2.3086 2.3086 1.8253 1.2466 1.2466
1.2344 1.2344 1.0829 1.0829 0.9340 0.9340 0.4445 0.4445 0.8335 0.8335
0.7074 0.6621 0.6621 0.5960 0.5960 0.6112 0.5617 0.4236
free energy = -0.109680902096E+03 energy without entropy= -0.109684608693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 30) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1483975E-04 (-0.8925599E-08)
number of electron 53.9999962 magnetization 1.8315867
augmentation part 2.3817435 magnetization 0.1800572
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6597
9.0174 5.6154 3.0710 3.0710 3.0716 2.4177 2.4177 2.0196 1.4486 1.1592
1.1592 1.2930 1.0998 1.0998 0.9635 0.9635 0.4445 0.4445 0.8680 0.8680
0.8111 0.6921 0.6921 0.5966 0.5966 0.6345 0.6132 0.5585 0.4228
free energy = -0.109680916936E+03 energy without entropy= -0.109684614620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 31) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1686849E-04 (-0.1033798E-07)
number of electron 53.9999962 magnetization 1.8318354
augmentation part 2.3817458 magnetization 0.1803282
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6863
9.2195 6.0829 3.0710 3.0710 3.4413 2.5207 2.5207 1.8369 1.8369 1.2190
1.2190 1.1444 1.1444 1.0494 1.0494 0.9945 0.9945 0.4445 0.4445 0.8689
0.8689 0.7880 0.6664 0.6664 0.5968 0.5968 0.6345 0.6182 0.5581 0.4223
free energy = -0.109680933804E+03 energy without entropy= -0.109684628488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 32) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1189645E-04 (-0.4491319E-08)
number of electron 53.9999962 magnetization 1.8320940
augmentation part 2.3817428 magnetization 0.1805564
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7147
9.4406 6.6509 3.0710 3.0710 3.8627 2.6864 2.0725 2.0725 2.0608 1.2111
1.2111 1.3063 1.1070 1.1070 1.0377 1.0377 1.0497 1.0497 0.4445 0.4445
0.8463 0.8463 0.7206 0.6678 0.6678 0.5966 0.5966 0.6275 0.6097 0.5590
0.4224
free energy = -0.109680945701E+03 energy without entropy= -0.109684645204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 33) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1144570E-04 (-0.3981480E-08)
number of electron 53.9999962 magnetization 1.8322996
augmentation part 2.3817422 magnetization 0.1807578
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7717
10.0622 7.3088 4.4308 3.0710 3.0710 2.7868 2.4282 2.4282 1.7221 1.7221
1.2095 1.2095 1.1373 1.1373 1.0065 1.0065 1.0846 0.4445 0.4445 0.9760
0.8844 0.8844 0.7912 0.6978 0.6978 0.5971 0.5971 0.6407 0.6188 0.6188
0.5581 0.4224
free energy = -0.109680957146E+03 energy without entropy= -0.109684656846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8278555E-05 (-0.2080224E-08)
number of electron 53.9999962 magnetization 1.8322996
augmentation part 2.3817422 magnetization 0.1807578
free energy = -0.109680965425E+03 energy without entropy= -0.109684662796E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5443 2 -59.3106 3 -59.1947 4 -59.8705 5 -59.6716
6 -59.6804 7 -42.6052 8 -42.4886 9 -42.6255 10 -42.0540
11 -42.1508 12 -41.8973 13 -42.2113 14 -42.0820 15 -41.2727
16 -42.0695 17 -41.9541 18 -41.8687 19 -80.8506 20 -80.2297
21 -80.7604
E-fermi : -4.9822 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 -26.2151 1.00000
2 -25.4338 1.00000
3 -25.1915 1.00000
4 -19.3675 1.00000
5 -16.9842 1.00000
6 -16.9046 1.00000
7 -15.8562 1.00000
8 -14.7825 1.00000
9 -13.2961 1.00000
10 -11.9575 1.00000
11 -11.8808 1.00000
12 -11.5608 1.00000
13 -11.3932 1.00000
14 -11.2676 1.00000
15 -10.8350 1.00000
16 -10.6417 1.00000
17 -10.3708 1.00000
18 -10.2267 1.00000
19 -10.1445 1.00000
20 -9.0141 1.00000
21 -8.0301 1.00000
22 -7.4928 1.00000
23 -7.3926 1.00000
24 -7.0900 1.00000
25 -6.8630 1.00000
26 -6.6885 1.00000
27 -5.6318 1.00002
28 -5.1007 0.91642
29 -2.2584 -0.00000
30 -1.2760 -0.00000
31 -0.5609 -0.00000
32 -0.4212 -0.00000
33 -0.2949 -0.00000
34 -0.2201 -0.00000
35 -0.0044 -0.00000
36 0.1468 -0.00000
37 0.2090 -0.00000
38 0.2612 -0.00000
39 0.3005 -0.00000
40 0.3581 0.00000
41 0.3842 0.00000
42 0.4084 0.00000
43 0.4472 0.00000
44 0.4656 0.00000
45 0.5170 0.00000
46 0.5567 0.00000
47 0.5868 0.00000
48 0.6039 0.00000
49 0.6170 0.00000
50 0.6455 0.00000
51 0.6840 0.00000
52 0.7117 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1465 1.00000
2 -25.0856 1.00000
3 -24.5380 1.00000
4 -19.2866 1.00000
5 -16.9594 1.00000
6 -16.8831 1.00000
7 -15.5020 1.00000
8 -14.6751 1.00000
9 -13.1725 1.00000
10 -11.8883 1.00000
11 -11.8006 1.00000
12 -11.5144 1.00000
13 -11.3229 1.00000
14 -10.7893 1.00000
15 -10.5252 1.00000
16 -10.4682 1.00000
17 -10.3130 1.00000
18 -10.1973 1.00000
19 -9.6861 1.00000
20 -8.7959 1.00000
21 -7.9283 1.00000
22 -7.3257 1.00000
23 -7.2835 1.00000
24 -7.0364 1.00000
25 -6.5392 1.00000
26 -5.2628 1.03168
27 -4.8487 0.05189
28 -3.8016 -0.00000
29 -2.0467 -0.00000
30 -1.0427 -0.00000
31 -0.4713 -0.00000
32 -0.3635 -0.00000
33 -0.2240 -0.00000
34 -0.0983 -0.00000
35 0.0038 -0.00000
36 0.1570 -0.00000
37 0.2154 -0.00000
38 0.2654 -0.00000
39 0.2713 -0.00000
40 0.3606 0.00000
41 0.3688 0.00000
42 0.4060 0.00000
43 0.4319 0.00000
44 0.4419 0.00000
45 0.4676 0.00000
46 0.5268 0.00000
47 0.5372 0.00000
48 0.5550 0.00000
49 0.5888 0.00000
50 0.5985 0.00000
51 0.6365 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
19.744 27.555 -0.007 0.009 0.009 -0.013 0.016 0.017
27.555 38.460 -0.009 0.012 0.013 -0.018 0.021 0.024
-0.007 -0.009 4.373 0.004 -0.003 8.159 0.008 -0.005
0.009 0.012 0.004 4.377 0.001 0.008 8.167 0.001
0.009 0.013 -0.003 0.001 4.376 -0.005 0.001 8.164
-0.013 -0.018 8.159 0.008 -0.005 15.232 0.015 -0.009
0.016 0.021 0.008 8.167 0.001 0.015 15.247 0.002
0.017 0.024 -0.005 0.001 8.164 -0.009 0.002 15.241
pseudopotential strength for first ion, spin component: 2
19.690 27.479 -0.012 -0.010 0.004 -0.022 -0.018 0.007
27.479 38.354 -0.016 -0.014 0.005 -0.030 -0.026 0.010
-0.012 -0.016 4.355 -0.000 -0.002 8.126 -0.001 -0.004
-0.010 -0.014 -0.000 4.348 -0.003 -0.001 8.113 -0.006
0.004 0.005 -0.002 -0.003 4.354 -0.004 -0.006 8.123
-0.022 -0.030 8.126 -0.001 -0.004 15.170 -0.001 -0.007
-0.018 -0.026 -0.001 8.113 -0.006 -0.001 15.148 -0.011
0.007 0.010 -0.004 -0.006 8.123 -0.007 -0.011 15.165
total augmentation occupancy for first ion, spin component: 1
8.156 -4.020 -1.385 -1.414 -2.691 0.547 0.460 1.044
-4.020 2.353 0.996 0.961 1.797 -0.358 -0.256 -0.629
-1.385 0.996 4.970 -0.827 0.266 -1.554 0.274 -0.041
-1.414 0.961 -0.827 2.220 0.527 0.273 -0.506 -0.175
-2.691 1.797 0.266 0.527 4.107 -0.047 -0.180 -1.235
0.547 -0.358 -1.554 0.273 -0.047 0.513 -0.089 0.008
0.460 -0.256 0.274 -0.506 -0.180 -0.089 0.137 0.070
1.044 -0.629 -0.041 -0.175 -1.235 0.008 0.070 0.404
total augmentation occupancy for first ion, spin component: 2
0.507 -0.315 0.026 -0.033 0.002 -0.009 -0.017 -0.004
-0.315 0.264 0.033 0.263 0.078 -0.002 -0.015 -0.008
0.026 0.033 0.124 0.093 0.046 -0.046 0.004 -0.008
-0.033 0.263 0.093 0.529 0.192 -0.001 -0.056 -0.012
0.002 0.078 0.046 0.192 0.143 -0.008 -0.011 -0.034
-0.009 -0.002 -0.046 -0.001 -0.008 0.017 -0.004 0.002
-0.017 -0.015 0.004 -0.056 -0.011 -0.004 0.009 -0.001
-0.004 -0.008 -0.008 -0.012 -0.034 0.002 -0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1125.24805 1904.59257 244.51075 325.01563 -481.45539 -173.13711
Hartree 1733.90288 2310.47885 1132.94490 211.38094 -373.33731 -167.64216
E(xc) -214.21043 -213.39957 -214.81449 0.55924 -0.20633 0.01669
Local -3417.16518 -4761.59387 -1969.67106 -529.40732 848.41854 348.27870
n-local -85.13478 -85.77190 -92.66795 -0.11767 -3.57826 0.72468
augment 12.56816 12.69430 15.70418 -0.07110 0.91802 -0.59507
Kinetic 844.21710 834.29803 878.95962 -7.87383 10.18717 -9.25091
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.3699491 2.2425465 -4.0898945 -0.5141079 0.9464466 -1.6051719
in kB 0.0493937 0.2994131 -0.5460614 -0.0686410 0.1263646 -0.2143142
external PRESSURE = -0.0657515 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.198E+03 -.240E+02 -.769E+02 0.194E+03 0.257E+02 0.768E+02 0.332E+01 -.997E+00 -.924E+00 -.666E-05 -.352E-04 0.261E-05
-.904E+02 0.204E+02 0.946E+02 0.914E+02 -.230E+02 -.947E+02 0.400E+00 0.132E+01 -.131E+00 -.104E-04 -.719E-05 -.183E-04
-.117E+03 -.156E+03 0.220E+01 0.118E+03 0.157E+03 -.256E+01 -.940E+00 -.989E+00 -.178E+00 0.529E-05 0.246E-04 0.458E-06
0.114E+03 0.136E+03 -.100E+03 -.121E+03 -.138E+03 0.103E+03 0.629E+01 0.145E+01 -.235E+01 0.121E-04 -.173E-04 -.113E-04
-.710E+02 -.112E+03 0.151E+02 0.740E+02 0.118E+03 -.145E+02 -.171E+01 -.343E+01 -.472E+00 -.331E-05 -.254E-04 0.112E-04
0.148E+03 -.177E+03 -.196E+02 -.151E+03 0.185E+03 0.199E+02 0.253E+01 -.571E+01 0.152E+00 -.181E-04 0.156E-04 -.145E-05
0.112E+02 0.185E+01 0.778E+02 -.140E+02 -.269E+01 -.824E+02 0.299E+01 0.981E+00 0.465E+01 -.496E-05 -.183E-05 -.823E-05
-.640E+01 -.653E+02 0.356E+02 0.564E+01 0.696E+02 -.386E+02 0.917E+00 -.445E+01 0.315E+01 -.189E-05 0.545E-05 -.335E-05
-.535E+02 -.265E+02 -.457E+02 0.573E+02 0.272E+02 0.509E+02 -.360E+01 -.531E+00 -.469E+01 0.298E-05 0.302E-05 0.343E-05
0.120E+02 0.694E+02 -.433E+02 -.117E+02 -.741E+02 0.459E+02 0.184E+00 0.476E+01 -.288E+01 -.371E-06 0.930E-06 -.338E-05
0.273E+02 -.183E+02 -.702E+02 -.284E+02 0.218E+02 0.736E+02 0.102E+01 -.399E+01 -.354E+01 -.485E-06 -.850E-05 -.317E-05
0.677E+02 0.306E+02 0.276E+02 -.715E+02 -.306E+02 -.310E+02 0.434E+01 -.799E-01 0.345E+01 0.440E-05 -.424E-05 0.240E-05
-.585E+02 0.686E+01 0.205E+01 0.625E+02 -.803E+01 -.237E+01 -.462E+01 0.113E+01 0.340E-01 -.160E-05 -.215E-05 0.556E-06
0.595E+01 -.378E+02 0.523E+02 -.642E+01 0.397E+02 -.563E+02 0.694E+00 -.246E+01 0.412E+01 0.610E-06 -.562E-05 0.464E-05
0.297E+01 -.491E+02 -.428E+02 -.340E+01 0.527E+02 0.466E+02 0.484E+00 -.357E+01 -.382E+01 0.844E-07 -.546E-05 -.146E-05
0.820E+02 -.219E+02 0.304E+01 -.880E+02 0.220E+02 -.334E+01 0.571E+01 -.323E+00 0.336E+00 -.782E-05 0.131E-05 -.111E-05
0.418E+01 -.491E+02 -.670E+02 -.304E+01 0.514E+02 0.716E+02 -.155E+01 -.197E+01 -.474E+01 -.199E-05 0.389E-05 0.531E-05
0.929E+01 -.639E+02 0.445E+02 -.772E+01 0.673E+02 -.479E+02 -.207E+01 -.337E+01 0.372E+01 -.293E-05 0.540E-05 -.495E-05
-.199E+03 0.225E+03 0.376E+02 0.223E+03 -.252E+03 -.514E+02 -.235E+02 0.258E+02 0.141E+02 -.320E-04 -.500E-04 -.427E-05
0.144E+03 0.165E+03 -.199E+02 -.172E+03 -.203E+03 0.241E+02 0.275E+02 0.362E+02 -.436E+01 0.142E-06 -.879E-05 -.139E-06
0.136E+03 0.735E+02 0.750E+02 -.147E+03 -.107E+03 -.874E+02 0.111E+02 0.326E+02 0.126E+02 -.842E-05 -.441E-04 -.664E-05
-----------------------------------------------------------------------------------------------
-.295E+02 -.724E+02 -.183E+02 0.853E-13 0.142E-13 0.142E-13 0.295E+02 0.724E+02 0.182E+02 -.753E-04 -.156E-03 -.371E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29600 9.76660 10.64387 -0.577787 0.756180 -1.044207
6.65411 11.21863 9.34514 1.407912 -1.264528 -0.217411
7.19979 12.38902 9.65931 0.073969 0.076614 -0.535299
4.71612 7.91642 11.35267 -0.267922 -0.242546 0.396731
24.51917 10.13538 9.72457 1.262857 2.173760 0.174768
4.20976 11.34109 10.30662 -0.452222 2.207249 0.524524
6.06293 11.04289 8.43530 0.135437 0.144953 0.079491
7.02012 13.27877 9.03324 0.156626 -0.163323 0.149985
7.84373 12.49427 10.51790 0.148905 0.226990 0.478464
4.70420 6.96608 11.91803 0.489803 0.066964 -0.261095
4.53517 8.74103 12.07866 -0.055953 -0.446462 -0.093564
3.85402 7.91906 10.65234 0.548257 -0.024251 0.030683
25.62956 9.85154 9.70147 -0.600044 -0.038005 -0.286930
24.36408 10.69946 8.74502 0.226332 -0.502110 0.198298
24.42540 10.90125 10.53628 0.050932 -0.012532 0.000932
3.11952 11.37897 10.24412 -0.310454 -0.297053 0.030814
4.53264 11.74598 11.29290 -0.412435 0.356875 -0.211089
4.62737 12.02460 9.53533 -0.500569 0.032624 0.227636
6.00745 8.12489 10.67922 0.079691 -0.581774 0.320555
23.73285 9.09939 9.84875 -0.939383 -1.617060 -0.104251
4.71954 10.08078 10.17024 -0.463951 -0.852565 0.140968
-----------------------------------------------------------------------------------
total drift: -0.010355 0.013972 -0.025227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.6809654250 eV
energy without entropy= -109.6846627965 energy(sigma->0) = -109.68219788
d Force = 0.1210902E+01[ 0.399E-03, 0.242E+01] d Energy = 0.1173680E+01 0.372E-01
d Force = 0.4602715E+02[ 0.444E+02, 0.476E+02] d Ewald = 0.4607448E+02-0.473E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1673174E+00 (-0.6012364E+01)
number of electron 54.0000036 magnetization 1.8406698
augmentation part 2.3535681 magnetization 0.0858080
free energy = -0.109848274545E+03 energy without entropy= -0.109859060377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9534563E-01 (-0.1791943E+00)
number of electron 54.0000038 magnetization 1.8242623
augmentation part 2.4095617 magnetization 0.8412779
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2904
0.2904
free energy = -0.109943620179E+03 energy without entropy= -0.109887820978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.3298509E-01 (-0.1862131E-01)
number of electron 54.0000037 magnetization 1.8190857
augmentation part 2.3566281 magnetization 0.2633947
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5278
0.7428 0.3128
free energy = -0.109910635086E+03 energy without entropy= -0.109897003838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2173194E-01 (-0.2742904E-02)
number of electron 54.0000037 magnetization 1.8254658
augmentation part 2.3406014 magnetization 0.0401645
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6770
0.4046 0.8132 0.8132
free energy = -0.109932367029E+03 energy without entropy= -0.109950138383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1069532E-01 (-0.6915910E-02)
number of electron 54.0000038 magnetization 1.8162570
augmentation part 2.3862802 magnetization 0.5473658
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
1.9585 0.9462 0.4027 0.4027
free energy = -0.109943062350E+03 energy without entropy= -0.109897704567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1037244E-01 (-0.1917835E-02)
number of electron 54.0000037 magnetization 1.8173150
augmentation part 2.3522463 magnetization 0.1461725
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9533
2.1219 1.1333 0.7193 0.3960 0.3960
free energy = -0.109932689915E+03 energy without entropy= -0.109928086856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1334033E-01 (-0.2340991E-03)
number of electron 54.0000037 magnetization 1.8173929
augmentation part 2.3559669 magnetization 0.1833694
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0169
2.2524 1.3935 0.9867 0.3955 0.3955 0.6781
free energy = -0.109946030245E+03 energy without entropy= -0.109935005275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3101652E-02 (-0.5402272E-04)
number of electron 54.0000037 magnetization 1.8162155
augmentation part 2.3595394 magnetization 0.2281850
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0155
2.4268 1.3825 1.0550 0.3967 0.3967 0.7972 0.6532
free energy = -0.109949131896E+03 energy without entropy= -0.109932011688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1597671E-02 (-0.3109025E-04)
number of electron 54.0000037 magnetization 1.8151249
augmentation part 2.3573597 magnetization 0.2039830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0569
2.4932 1.3918 1.3918 1.0008 0.3967 0.3967 0.7506 0.6336
free energy = -0.109950729567E+03 energy without entropy= -0.109936742347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1408692E-02 (-0.8372092E-05)
number of electron 54.0000037 magnetization 1.8142146
augmentation part 2.3564554 magnetization 0.1916631
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0925
2.4937 1.5914 1.5914 1.0192 1.0192 0.3967 0.3967 0.6994 0.6247
free energy = -0.109952138259E+03 energy without entropy= -0.109939722304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1009672E-02 (-0.2997474E-05)
number of electron 54.0000037 magnetization 1.8138461
augmentation part 2.3562926 magnetization 0.1895147
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0413
2.4800 1.7358 1.3059 1.0652 1.0652 0.3967 0.3967 0.6786 0.6786 0.6100
free energy = -0.109953147931E+03 energy without entropy= -0.109940956882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3504238E-03 (-0.1504068E-05)
number of electron 54.0000037 magnetization 1.8138437
augmentation part 2.3563465 magnetization 0.1905254
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0003
2.4802 1.8934 1.1964 1.1108 1.1108 0.3967 0.3967 0.7223 0.7223 0.6177
0.3566
free energy = -0.109953498355E+03 energy without entropy= -0.109941158160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2081256E-05 (-0.1809174E-06)
number of electron 54.0000037 magnetization 1.8138437
augmentation part 2.3563465 magnetization 0.1905254
free energy = -0.109953496273E+03 energy without entropy= -0.109941153343E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4667 2 -59.2951 3 -59.3026 4 -59.8151 5 -59.4237
6 -59.8504 7 -42.5761 8 -42.8519 9 -42.5334 10 -42.1875
11 -42.2412 12 -41.9818 13 -42.1403 14 -42.0808 15 -41.8900
16 -42.3332 17 -42.5876 18 -42.4355 19 -80.8165 20 -79.9640
21 -80.8671
E-fermi : -4.8073 XC(G=0): -0.2895 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0820 1.00000
2 -25.0747 1.00000
3 -24.3176 1.00000
4 -19.1671 1.00000
5 -17.3556 1.00000
6 -17.0138 1.00000
7 -16.0744 1.00000
8 -14.8904 1.00000
9 -13.2433 1.00000
10 -11.9797 1.00000
11 -11.9165 1.00000
12 -11.5467 1.00000
13 -11.4425 1.00000
14 -10.9025 1.00000
15 -10.8149 1.00000
16 -10.6191 1.00000
17 -10.4466 1.00000
18 -10.2048 1.00000
19 -9.6395 1.00000
20 -9.1781 1.00000
21 -8.0616 1.00000
22 -7.8293 1.00000
23 -7.5135 1.00000
24 -7.0937 1.00000
25 -6.9492 1.00000
26 -6.8815 1.00000
27 -5.6994 1.00000
28 -4.9207 0.90460
29 -2.2695 -0.00000
30 -1.3187 -0.00000
31 -0.6366 -0.00000
32 -0.4669 -0.00000
33 -0.2746 -0.00000
34 -0.2332 -0.00000
35 -0.0802 -0.00000
36 0.0913 -0.00000
37 0.1258 -0.00000
38 0.1786 -0.00000
39 0.2437 -0.00000
40 0.2635 -0.00000
41 0.2853 -0.00000
42 0.3430 -0.00000
43 0.3813 -0.00000
44 0.4131 -0.00000
45 0.4296 -0.00000
46 0.4609 -0.00000
47 0.4931 -0.00000
48 0.5219 0.00000
49 0.5374 0.00000
50 0.5471 0.00000
51 0.5998 0.00000
52 0.6029 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0124 1.00000
2 -24.9756 1.00000
3 -23.3233 1.00000
4 -19.1018 1.00000
5 -17.3395 1.00000
6 -16.9871 1.00000
7 -15.7541 1.00000
8 -14.7947 1.00000
9 -13.1199 1.00000
10 -11.9191 1.00000
11 -11.8568 1.00000
12 -11.4947 1.00000
13 -11.3826 1.00000
14 -10.8636 1.00000
15 -10.5288 1.00000
16 -10.4191 1.00000
17 -10.1902 1.00000
18 -10.1497 1.00000
19 -9.1941 1.00000
20 -8.9880 1.00000
21 -7.9666 1.00000
22 -7.7206 1.00000
23 -7.3204 1.00000
24 -7.0265 1.00000
25 -6.8644 1.00000
26 -5.2501 1.00377
27 -4.6923 0.09163
28 -3.5155 -0.00000
29 -2.1494 -0.00000
30 -1.0409 -0.00000
31 -0.4906 -0.00000
32 -0.3752 -0.00000
33 -0.1694 -0.00000
34 -0.0641 -0.00000
35 -0.0097 -0.00000
36 0.1941 -0.00000
37 0.2349 -0.00000
38 0.2866 -0.00000
39 0.3171 -0.00000
40 0.3502 -0.00000
41 0.3864 -0.00000
42 0.4446 -0.00000
43 0.4709 -0.00000
44 0.4926 -0.00000
45 0.5028 -0.00000
46 0.5276 0.00000
47 0.5516 0.00000
48 0.5859 0.00000
49 0.6384 0.00000
50 0.6478 0.00000
51 0.7134 0.00000
52 0.7216 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.744 27.554 -0.006 0.007 0.009 -0.012 0.012 0.016
27.554 38.459 -0.009 0.009 0.012 -0.017 0.017 0.022
-0.006 -0.009 4.375 0.004 -0.003 8.163 0.008 -0.005
0.007 0.009 0.004 4.380 0.002 0.008 8.171 0.003
0.009 0.012 -0.003 0.002 4.379 -0.005 0.003 8.170
-0.012 -0.017 8.163 0.008 -0.005 15.239 0.014 -0.009
0.012 0.017 0.008 8.171 0.003 0.014 15.254 0.005
0.016 0.022 -0.005 0.003 8.170 -0.009 0.005 15.253
pseudopotential strength for first ion, spin component: 2
19.687 27.476 -0.012 -0.012 0.002 -0.022 -0.023 0.004
27.476 38.350 -0.016 -0.017 0.003 -0.031 -0.031 0.005
-0.012 -0.016 4.356 -0.001 -0.002 8.128 -0.002 -0.004
-0.012 -0.017 -0.001 4.350 -0.003 -0.002 8.116 -0.005
0.002 0.003 -0.002 -0.003 4.357 -0.004 -0.005 8.128
-0.022 -0.031 8.128 -0.002 -0.004 15.174 -0.003 -0.008
-0.023 -0.031 -0.002 8.116 -0.005 -0.003 15.152 -0.009
0.004 0.005 -0.004 -0.005 8.128 -0.008 -0.009 15.175
total augmentation occupancy for first ion, spin component: 1
8.897 -4.451 -1.103 -1.487 -3.128 0.439 0.484 1.226
-4.451 2.572 0.821 0.989 2.038 -0.295 -0.266 -0.735
-1.103 0.821 5.035 -0.974 0.071 -1.577 0.331 0.027
-1.487 0.989 -0.974 2.378 0.511 0.330 -0.554 -0.178
-3.128 2.038 0.071 0.511 4.828 0.022 -0.183 -1.502
0.439 -0.295 -1.577 0.330 0.022 0.520 -0.110 -0.018
0.484 -0.266 0.331 -0.554 -0.183 -0.110 0.153 0.075
1.226 -0.735 0.027 -0.178 -1.502 -0.018 0.075 0.503
total augmentation occupancy for first ion, spin component: 2
0.538 -0.343 0.025 -0.035 -0.007 -0.012 -0.020 -0.003
-0.343 0.291 0.040 0.258 0.092 -0.001 -0.011 -0.008
0.025 0.040 0.130 0.100 0.051 -0.046 0.003 -0.007
-0.035 0.258 0.100 0.517 0.194 -0.001 -0.052 -0.009
-0.007 0.092 0.051 0.194 0.164 -0.008 -0.009 -0.038
-0.012 -0.001 -0.046 -0.001 -0.008 0.016 -0.004 0.001
-0.020 -0.011 0.003 -0.052 -0.009 -0.004 0.009 -0.001
-0.003 -0.008 -0.007 -0.009 -0.038 0.001 -0.001 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1109.21278 1880.35411 249.03832 294.83255 -481.09958 -181.28352
Hartree 1721.22800 2300.46759 1121.16879 202.70496 -370.08585 -174.34141
E(xc) -214.24337 -213.35811 -214.67802 0.51660 -0.18937 0.00621
Local -3389.52488 -4731.43865 -1958.57687 -494.48303 844.44193 363.64795
n-local -84.05721 -84.91636 -93.56213 -0.03672 -3.74358 0.48333
augment 12.51817 12.60671 15.68874 -0.00211 0.91292 -0.60120
Kinetic 844.28786 832.18988 878.90338 -6.61235 9.59307 -8.48537
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.3654819 -3.1506674 -1.0736413 -3.0801020 -0.1704626 -0.5740180
in kB 0.0487972 -0.4206607 -0.1433470 -0.4112391 -0.0227593 -0.0766399
external PRESSURE = -0.1717368 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.198E+03 -.206E+02 -.693E+02 0.193E+03 0.228E+02 0.693E+02 0.589E+01 -.201E+01 -.302E+00 -.157E-01 0.536E-02 -.579E-02
-.103E+03 0.228E+02 0.951E+02 0.105E+03 -.246E+02 -.947E+02 -.621E+00 0.280E+01 -.646E-01 -.155E-01 0.129E-01 -.606E-02
-.109E+03 -.150E+03 0.254E+01 0.109E+03 0.149E+03 -.245E+01 -.425E+00 -.220E+01 -.900E-01 -.136E-01 0.138E-01 -.177E-02
0.114E+03 0.135E+03 -.997E+02 -.120E+03 -.136E+03 0.102E+03 0.634E+01 0.152E+01 -.249E+01 -.146E-01 0.112E-02 -.276E-02
-.552E+02 -.986E+02 0.829E+01 0.567E+02 0.101E+03 -.811E+01 -.199E+01 -.450E+01 -.915E+00 -.201E-02 -.363E-02 0.703E-02
0.139E+03 -.169E+03 -.190E+02 -.142E+03 0.175E+03 0.191E+02 0.231E+01 -.694E+01 -.255E+00 -.201E-01 0.145E-01 -.255E-02
0.138E+02 -.489E+00 0.762E+02 -.169E+02 -.129E+00 -.808E+02 0.333E+01 0.642E+00 0.447E+01 -.475E-02 0.235E-02 -.134E-02
-.560E+01 -.660E+02 0.361E+02 0.448E+01 0.715E+02 -.401E+02 0.103E+01 -.488E+01 0.345E+01 -.369E-02 0.289E-02 -.245E-03
-.519E+02 -.259E+02 -.461E+02 0.553E+02 0.266E+02 0.509E+02 -.341E+01 -.434E+00 -.467E+01 -.245E-02 0.343E-02 -.816E-04
0.113E+02 0.707E+02 -.435E+02 -.110E+02 -.761E+02 0.464E+02 0.441E-01 0.502E+01 -.295E+01 -.259E-02 -.278E-03 -.376E-03
0.278E+02 -.188E+02 -.703E+02 -.289E+02 0.227E+02 0.741E+02 0.107E+01 -.414E+01 -.364E+01 -.427E-02 0.114E-02 -.342E-03
0.676E+02 0.305E+02 0.287E+02 -.717E+02 -.305E+02 -.324E+02 0.438E+01 -.131E+00 0.361E+01 -.308E-02 0.124E-02 -.969E-03
-.586E+02 0.964E+01 0.307E+01 0.633E+02 -.112E+02 -.332E+01 -.490E+01 0.162E+01 0.217E+00 -.905E-03 0.167E-02 0.116E-02
0.686E+01 -.357E+02 0.543E+02 -.765E+01 0.379E+02 -.589E+02 0.843E+00 -.227E+01 0.468E+01 0.787E-03 0.552E-03 0.272E-02
0.445E+01 -.489E+02 -.449E+02 -.527E+01 0.534E+02 0.502E+02 0.696E+00 -.392E+01 -.449E+01 0.478E-03 0.557E-03 0.200E-03
0.820E+02 -.186E+02 0.389E+01 -.880E+02 0.184E+02 -.423E+01 0.576E+01 0.191E+00 0.448E+00 -.298E-02 0.283E-02 -.352E-03
0.287E+01 -.484E+02 -.684E+02 -.115E+01 0.511E+02 0.745E+02 -.183E+01 -.196E+01 -.539E+01 -.500E-02 0.369E-02 -.608E-03
0.739E+01 -.627E+02 0.467E+02 -.514E+01 0.668E+02 -.514E+02 -.234E+01 -.344E+01 0.432E+01 -.467E-02 0.297E-02 -.247E-03
-.202E+03 0.222E+03 0.329E+02 0.227E+03 -.248E+03 -.448E+02 -.248E+02 0.262E+02 0.122E+02 -.222E-01 -.480E-02 -.994E-02
0.130E+03 0.151E+03 -.153E+02 -.152E+03 -.182E+03 0.178E+02 0.232E+02 0.321E+02 -.261E+01 0.986E-02 0.215E-01 0.579E-02
0.146E+03 0.595E+02 0.719E+02 -.163E+03 -.876E+02 -.834E+02 0.157E+02 0.292E+02 0.114E+02 -.334E-01 0.170E-01 -.113E-01
-----------------------------------------------------------------------------------------------
-.302E+02 -.626E+02 -.169E+02 0.284E-13 0.426E-13 0.000E+00 0.304E+02 0.625E+02 0.169E+02 -.160E+00 0.101E+00 -.278E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24304 9.77057 10.59701 0.893092 0.285590 -0.337484
6.71930 11.16382 9.32032 1.371662 1.000799 0.324483
7.21095 12.40626 9.64863 -0.107644 -2.855426 0.006700
4.71574 7.90790 11.36215 0.098899 -0.140896 0.057026
24.54534 10.19381 9.73684 -0.439088 -1.628607 -0.719262
4.19326 11.40702 10.32387 -0.515556 -0.810188 -0.189126
6.06802 11.04876 8.44470 0.228350 0.026363 -0.188895
7.02775 13.26828 9.04083 -0.083229 0.608237 -0.461077
7.84323 12.50284 10.52896 -0.013077 0.260458 0.186091
4.72438 6.96585 11.90956 0.352998 -0.334739 0.008406
4.53119 8.72508 12.07690 -0.087558 -0.209287 0.169807
3.87270 7.91839 10.65268 0.306352 -0.097037 -0.090969
25.61145 9.84777 9.69105 -0.219047 0.056484 -0.030406
24.37114 10.68220 8.74862 0.055396 -0.045652 0.080612
24.42709 10.90131 10.53735 -0.121207 0.672408 0.755838
3.10496 11.36693 10.24516 -0.223014 0.001102 0.110610
4.51787 11.76031 11.28649 -0.113335 0.762240 0.713621
4.60679 12.02701 9.54362 -0.093655 0.603559 -0.335124
6.01655 8.11400 10.69846 0.013583 -0.177097 0.162456
23.71602 9.06204 9.84150 0.725601 0.943398 -0.105012
4.70676 10.07594 10.18628 -2.029522 1.078293 -0.118294
-----------------------------------------------------------------------------------
total drift: 0.002534 0.001916 -0.017592
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.9534962733 eV
energy without entropy= -109.9411533435 energy(sigma->0) = -109.94938196
d Force = 0.2898529E+00[-0.211E+00, 0.791E+00] d Energy = 0.2725308E+00 0.173E-01
d Force = 0.3580026E+02[ 0.349E+02, 0.367E+02] d Ewald = 0.3574621E+02 0.540E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.272531 1 .order -0.289853 -0.790967 0.211261
(g-gl).g = 0.709E+00 g.g = 0.124E+01 gl.gl = 0.340E+01
g(Force) = 0.124E+01 g(Stress)= 0.000E+00 ortho =-0.925E-03
gamma = 0.20862
trial = 0.63810
opt step = 0.49190 (harmonic = 0.50359) maximal distance =0.05082583
next E = -109.977905 (d E = -0.29694)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1942198E-01 (-0.3159589E+00)
number of electron 54.0000034 magnetization 1.8122631
augmentation part 2.3610942 magnetization 0.2044992
free energy = -0.109972920334E+03 energy without entropy= -0.109959362273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3170192E-02 (-0.7303472E-02)
number of electron 54.0000034 magnetization 1.8146744
augmentation part 2.3564957 magnetization 0.1131599
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3887
0.3887
free energy = -0.109976090525E+03 energy without entropy= -0.109979326185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8430858E-03 (-0.5082305E-03)
number of electron 54.0000034 magnetization 1.8177691
augmentation part 2.3597912 magnetization 0.1434197
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6654
0.6952 0.6355
free energy = -0.109976933611E+03 energy without entropy= -0.109972022844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1044328E-03 (-0.2713036E-03)
number of electron 54.0000034 magnetization 1.8155461
augmentation part 2.3723962 magnetization 0.3048528
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5555
0.9404 0.3631 0.3631
free energy = -0.109977038044E+03 energy without entropy= -0.109951735043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1746208E-02 (-0.2671805E-03)
number of electron 54.0000034 magnetization 1.8157755
augmentation part 2.3618485 magnetization 0.1854953
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8842
1.9881 0.7806 0.3841 0.3841
free energy = -0.109975291836E+03 energy without entropy= -0.109964993988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2976677E-02 (-0.9376098E-04)
number of electron 54.0000034 magnetization 1.8158909
augmentation part 2.3610030 magnetization 0.1741643
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9271
2.1579 1.0124 0.7021 0.3815 0.3815
free energy = -0.109978268513E+03 energy without entropy= -0.109969652537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6734597E-03 (-0.1252058E-04)
number of electron 54.0000034 magnetization 1.8157436
augmentation part 2.3619209 magnetization 0.1861196
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9739
2.2339 1.3589 0.3812 0.3812 0.8297 0.6585
free energy = -0.109978941973E+03 energy without entropy= -0.109968597494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2591183E-03 (-0.3344792E-05)
number of electron 54.0000034 magnetization 1.8156952
augmentation part 2.3617157 magnetization 0.1845094
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
2.6783 1.6124 1.1809 0.3811 0.3811 0.7532 0.6380
free energy = -0.109979201091E+03 energy without entropy= -0.109969153402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1791299E-03 (-0.1200987E-05)
number of electron 54.0000034 magnetization 1.8157282
augmentation part 2.3616850 magnetization 0.1839347
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0167
2.4528 1.3128 1.3128 0.3812 0.3812 0.9494 0.7257 0.6178
free energy = -0.109979380221E+03 energy without entropy= -0.109969389353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.7092197E-04 (-0.2426506E-05)
number of electron 54.0000034 magnetization 1.8157180
augmentation part 2.3618551 magnetization 0.1858170
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9015
2.4352 1.2182 1.2182 0.3812 0.3812 0.7345 0.7345 0.5560 0.4543
free energy = -0.109979451143E+03 energy without entropy= -0.109969168242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8287314E-05 (-0.2024135E-06)
number of electron 54.0000034 magnetization 1.8157180
augmentation part 2.3618551 magnetization 0.1858170
free energy = -0.109979442856E+03 energy without entropy= -0.109969209518E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4819 2 -59.2900 3 -59.2708 4 -59.8268 5 -59.4762
6 -59.8066 7 -42.5821 8 -42.7592 9 -42.5487 10 -42.1544
11 -42.2182 12 -41.9610 13 -42.1615 14 -42.0711 15 -41.7599
16 -42.2801 17 -42.4411 18 -42.3037 19 -80.8237 20 -80.0261
21 -80.8355
E-fermi : -4.8503 XC(G=0): -0.2850 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1010 1.00000
2 -25.0982 1.00000
3 -24.5599 1.00000
4 -19.2073 1.00000
5 -17.2589 1.00000
6 -17.0005 1.00000
7 -16.0279 1.00000
8 -14.8598 1.00000
9 -13.2540 1.00000
10 -11.9703 1.00000
11 -11.9024 1.00000
12 -11.5443 1.00000
13 -11.4299 1.00000
14 -10.9113 1.00000
15 -10.8836 1.00000
16 -10.6127 1.00000
17 -10.4219 1.00000
18 -10.2168 1.00000
19 -9.7626 1.00000
20 -9.1414 1.00000
21 -8.0541 1.00000
22 -7.7367 1.00000
23 -7.4979 1.00000
24 -7.0789 1.00000
25 -6.9014 1.00000
26 -6.8812 1.00000
27 -5.7009 1.00000
28 -4.9650 0.90764
29 -2.2472 -0.00000
30 -1.3130 -0.00000
31 -0.5815 -0.00000
32 -0.4340 -0.00000
33 -0.2589 -0.00000
34 -0.2210 -0.00000
35 -0.0257 -0.00000
36 0.1133 -0.00000
37 0.1562 -0.00000
38 0.2185 -0.00000
39 0.2667 -0.00000
40 0.3211 -0.00000
41 0.3344 -0.00000
42 0.3789 -0.00000
43 0.4105 -0.00000
44 0.4456 -0.00000
45 0.4726 -0.00000
46 0.5287 0.00000
47 0.5458 0.00000
48 0.5521 0.00000
49 0.5728 0.00000
50 0.5836 0.00000
51 0.6283 0.00000
52 0.6487 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0315 1.00000
2 -24.9976 1.00000
3 -23.5854 1.00000
4 -19.1390 1.00000
5 -17.2419 1.00000
6 -16.9740 1.00000
7 -15.7001 1.00000
8 -14.7617 1.00000
9 -13.1303 1.00000
10 -11.9081 1.00000
11 -11.8375 1.00000
12 -11.4936 1.00000
13 -11.3683 1.00000
14 -10.8437 1.00000
15 -10.5148 1.00000
16 -10.3909 1.00000
17 -10.2480 1.00000
18 -10.1645 1.00000
19 -9.3127 1.00000
20 -8.9453 1.00000
21 -7.9574 1.00000
22 -7.6290 1.00000
23 -7.3079 1.00000
24 -7.0197 1.00000
25 -6.7997 1.00000
26 -5.2640 1.00636
27 -4.7330 0.08600
28 -3.5798 -0.00000
29 -2.1093 -0.00000
30 -1.0392 -0.00000
31 -0.4809 -0.00000
32 -0.3719 -0.00000
33 -0.2041 -0.00000
34 -0.0784 -0.00000
35 0.0017 -0.00000
36 0.1758 -0.00000
37 0.2185 -0.00000
38 0.2794 -0.00000
39 0.3006 -0.00000
40 0.3495 -0.00000
41 0.3815 -0.00000
42 0.4193 -0.00000
43 0.4307 -0.00000
44 0.4637 -0.00000
45 0.4717 -0.00000
46 0.5143 0.00000
47 0.5302 0.00000
48 0.5631 0.00000
49 0.6185 0.00000
50 0.6217 0.00000
51 0.6839 0.00000
52 0.7104 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.744 27.554 -0.006 0.007 0.009 -0.012 0.013 0.017
27.554 38.459 -0.009 0.010 0.013 -0.017 0.018 0.023
-0.006 -0.009 4.375 0.004 -0.003 8.162 0.008 -0.005
0.007 0.010 0.004 4.379 0.001 0.008 8.170 0.002
0.009 0.013 -0.003 0.001 4.378 -0.005 0.002 8.169
-0.012 -0.017 8.162 0.008 -0.005 15.237 0.014 -0.009
0.013 0.018 0.008 8.170 0.002 0.014 15.252 0.004
0.017 0.023 -0.005 0.002 8.169 -0.009 0.004 15.250
pseudopotential strength for first ion, spin component: 2
19.687 27.476 -0.012 -0.011 0.003 -0.022 -0.022 0.005
27.476 38.350 -0.016 -0.016 0.004 -0.031 -0.030 0.006
-0.012 -0.016 4.356 -0.001 -0.002 8.127 -0.001 -0.004
-0.011 -0.016 -0.001 4.349 -0.003 -0.001 8.115 -0.005
0.003 0.004 -0.002 -0.003 4.356 -0.004 -0.005 8.127
-0.022 -0.031 8.127 -0.001 -0.004 15.173 -0.003 -0.008
-0.022 -0.030 -0.001 8.115 -0.005 -0.003 15.150 -0.010
0.005 0.006 -0.004 -0.005 8.127 -0.008 -0.010 15.172
total augmentation occupancy for first ion, spin component: 1
8.720 -4.348 -1.173 -1.472 -3.018 0.466 0.479 1.180
-4.348 2.518 0.864 0.983 1.976 -0.311 -0.264 -0.708
-1.173 0.864 5.027 -0.944 0.117 -1.574 0.319 0.011
-1.472 0.983 -0.944 2.343 0.514 0.318 -0.543 -0.177
-3.018 1.976 0.117 0.514 4.651 0.005 -0.182 -1.436
0.466 -0.311 -1.574 0.318 0.005 0.519 -0.106 -0.011
0.479 -0.264 0.319 -0.543 -0.182 -0.106 0.150 0.074
1.180 -0.708 0.011 -0.177 -1.436 -0.011 0.074 0.479
total augmentation occupancy for first ion, spin component: 2
0.533 -0.338 0.025 -0.035 -0.005 -0.011 -0.019 -0.004
-0.338 0.286 0.039 0.260 0.090 -0.001 -0.012 -0.008
0.025 0.039 0.129 0.099 0.050 -0.046 0.003 -0.007
-0.035 0.260 0.099 0.521 0.194 -0.001 -0.053 -0.010
-0.005 0.090 0.050 0.194 0.160 -0.008 -0.010 -0.037
-0.011 -0.001 -0.046 -0.001 -0.008 0.017 -0.004 0.001
-0.019 -0.012 0.003 -0.053 -0.010 -0.004 0.009 -0.001
-0.004 -0.008 -0.007 -0.010 -0.037 0.001 -0.001 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1112.48248 1886.17022 247.98268 301.76872 -481.22574 -179.24677
Hartree 1724.09389 2302.86007 1123.86453 204.77943 -370.93648 -172.80112
E(xc) -214.23141 -213.36260 -214.70117 0.52750 -0.19391 0.01074
Local -3395.45206 -4738.74744 -1961.16763 -502.67873 845.60546 359.93496
n-local -84.34674 -85.11343 -93.41318 -0.06044 -3.69539 0.51409
augment 12.52635 12.62394 15.70829 -0.00970 0.90519 -0.58991
Kinetic 844.18505 832.54815 878.98266 -6.88472 9.63166 -8.60797
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.2017120 -2.0769571 -1.7996644 -2.5579472 0.0907998 -0.7859742
in kB 0.0269315 -0.2773045 -0.2402818 -0.3415238 0.0121231 -0.1049392
external PRESSURE = -0.1635516 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.198E+03 -.214E+02 -.712E+02 0.193E+03 0.235E+02 0.711E+02 0.528E+01 -.174E+01 -.426E+00 0.148E-02 -.987E-03 0.805E-03
-.100E+03 0.223E+02 0.950E+02 0.102E+03 -.243E+02 -.947E+02 -.374E+00 0.246E+01 -.723E-01 0.123E-02 -.793E-03 0.435E-03
-.111E+03 -.151E+03 0.245E+01 0.111E+03 0.151E+03 -.248E+01 -.554E+00 -.193E+01 -.117E+00 0.111E-02 -.211E-02 0.316E-03
0.114E+03 0.135E+03 -.998E+02 -.120E+03 -.137E+03 0.102E+03 0.633E+01 0.150E+01 -.246E+01 0.769E-03 -.255E-03 0.528E-03
-.584E+02 -.101E+03 0.963E+01 0.602E+02 0.105E+03 -.932E+01 -.194E+01 -.427E+01 -.797E+00 -.352E-02 0.177E-02 -.328E-02
0.141E+03 -.171E+03 -.191E+02 -.144E+03 0.177E+03 0.193E+02 0.236E+01 -.667E+01 -.158E+00 0.201E-02 -.314E-02 -.792E-04
0.132E+02 0.597E-01 0.766E+02 -.163E+02 -.731E+00 -.813E+02 0.326E+01 0.722E+00 0.453E+01 0.404E-03 -.188E-03 -.546E-06
-.578E+01 -.658E+02 0.360E+02 0.476E+01 0.710E+02 -.397E+02 0.101E+01 -.478E+01 0.338E+01 0.282E-03 -.100E-03 -.155E-03
-.523E+02 -.260E+02 -.460E+02 0.557E+02 0.267E+02 0.509E+02 -.345E+01 -.456E+00 -.468E+01 0.233E-03 -.410E-03 0.128E-03
0.115E+02 0.704E+02 -.434E+02 -.112E+02 -.756E+02 0.463E+02 0.775E-01 0.496E+01 -.294E+01 0.101E-03 0.101E-04 0.525E-04
0.277E+02 -.187E+02 -.703E+02 -.288E+02 0.225E+02 0.740E+02 0.106E+01 -.411E+01 -.361E+01 0.326E-03 -.192E-03 0.120E-03
0.676E+02 0.305E+02 0.284E+02 -.716E+02 -.305E+02 -.321E+02 0.437E+01 -.119E+00 0.357E+01 0.141E-03 -.219E-03 0.152E-03
-.586E+02 0.899E+01 0.284E+01 0.631E+02 -.105E+02 -.310E+01 -.485E+01 0.150E+01 0.175E+00 -.211E-03 0.280E-03 -.933E-04
0.665E+01 -.362E+02 0.539E+02 -.737E+01 0.384E+02 -.583E+02 0.808E+00 -.232E+01 0.456E+01 -.352E-03 -.247E-03 -.318E-04
0.410E+01 -.489E+02 -.444E+02 -.481E+01 0.533E+02 0.493E+02 0.641E+00 -.384E+01 -.433E+01 -.857E-04 -.116E-03 -.150E-03
0.820E+02 -.194E+02 0.370E+01 -.880E+02 0.192E+02 -.403E+01 0.576E+01 0.730E-01 0.423E+00 -.211E-03 -.429E-03 -.186E-04
0.317E+01 -.486E+02 -.681E+02 -.160E+01 0.512E+02 0.738E+02 -.176E+01 -.197E+01 -.523E+01 0.547E-03 -.480E-03 0.387E-03
0.780E+01 -.630E+02 0.462E+02 -.572E+01 0.669E+02 -.506E+02 -.228E+01 -.343E+01 0.418E+01 0.542E-03 -.349E-03 -.279E-03
-.202E+03 0.223E+03 0.339E+02 0.226E+03 -.249E+03 -.463E+02 -.245E+02 0.262E+02 0.126E+02 0.202E-02 0.195E-03 0.592E-03
0.133E+03 0.154E+03 -.162E+02 -.157E+03 -.187E+03 0.191E+02 0.242E+02 0.331E+02 -.295E+01 0.706E-03 0.248E-02 -.417E-03
0.143E+03 0.626E+02 0.726E+02 -.160E+03 -.919E+02 -.843E+02 0.147E+02 0.300E+02 0.117E+02 0.255E-02 -.250E-02 0.651E-04
-----------------------------------------------------------------------------------------------
-.302E+02 -.648E+02 -.173E+02 -.284E-13 0.156E-12 -.426E-13 0.302E+02 0.648E+02 0.173E+02 0.101E-01 -.778E-02 -.925E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25518 9.76966 10.60775 0.511594 0.416973 -0.516553
6.70436 11.17638 9.32601 1.419752 0.504555 0.229965
7.20839 12.40231 9.65108 -0.102231 -2.193100 -0.141881
4.71583 7.90985 11.35997 0.015292 -0.167281 0.138173
24.53934 10.18042 9.73403 -0.151119 -0.867657 -0.492157
4.19704 11.39191 10.31992 -0.442754 -0.167708 -0.027587
6.06686 11.04742 8.44255 0.198380 0.050315 -0.142042
7.02600 13.27069 9.03909 -0.023855 0.415641 -0.308699
7.84334 12.50088 10.52642 0.022928 0.251200 0.254833
4.71975 6.96590 11.91150 0.383727 -0.240090 -0.054544
4.53210 8.72874 12.07730 -0.079856 -0.266308 0.107767
3.86842 7.91854 10.65260 0.361945 -0.080646 -0.062805
25.61560 9.84863 9.69344 -0.314131 0.036400 -0.082032
24.36952 10.68615 8.74779 0.094844 -0.147841 0.118150
24.42670 10.90130 10.53710 -0.075208 0.487727 0.554298
3.10829 11.36969 10.24492 -0.254677 -0.067533 0.092009
4.52125 11.75703 11.28796 -0.192648 0.665943 0.478382
4.61150 12.02646 9.54172 -0.193971 0.468351 -0.190079
6.01446 8.11649 10.69405 0.029088 -0.276793 0.200110
23.71988 9.07060 9.84316 0.448767 0.492146 -0.114187
4.70968 10.07705 10.18261 -1.655867 0.685707 -0.041121
-----------------------------------------------------------------------------------
total drift: 0.003012 0.018252 -0.021292
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.9794428557 eV
energy without entropy= -109.9692095183 energy(sigma->0) = -109.97603174
d Force = 0.2385501E-01[-0.691E-03, 0.484E-01] d Energy = 0.2594658E-01-0.209E-02
d Force =-0.8030776E+01[-0.807E+01,-0.799E+01] d Ewald =-0.8030181E+01-0.595E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9018916E-01 (-0.5215137E+01)
number of electron 53.9999976 magnetization 1.8025664
augmentation part 2.3718814 magnetization 0.3499754
free energy = -0.110069640304E+03 energy without entropy= -0.110038802539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4273896E-01 (-0.1239157E+00)
number of electron 53.9999976 magnetization 1.8078286
augmentation part 2.3371867 magnetization 0.0610036
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4525
0.4525
free energy = -0.110112379265E+03 energy without entropy= -0.110132570652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1986221E-01 (-0.1037636E-01)
number of electron 53.9999976 magnetization 1.8164971
augmentation part 2.3459789 magnetization 0.0795790
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7410
0.7410 0.7410
free energy = -0.110132241473E+03 energy without entropy= -0.110135195918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2738687E-01 (-0.5876440E-02)
number of electron 53.9999975 magnetization 1.8083814
augmentation part 2.4119588 magnetization 0.8765637
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5516
0.9618 0.3465 0.3465
free energy = -0.110159628339E+03 energy without entropy= -0.110103589083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5373555E-01 (-0.2817148E-02)
number of electron 53.9999975 magnetization 1.8069488
augmentation part 2.3654069 magnetization 0.3235101
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
1.7267 0.9600 0.3333 0.3333
free energy = -0.110105892793E+03 energy without entropy= -0.110078546615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1888716E-01 (-0.9205287E-03)
number of electron 53.9999976 magnetization 1.8065583
augmentation part 2.3556474 magnetization 0.2080035
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8940
2.0947 1.0211 0.6760 0.3392 0.3392
free energy = -0.110124779951E+03 energy without entropy= -0.110109744228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9609503E-02 (-0.2307171E-03)
number of electron 53.9999976 magnetization 1.8050638
augmentation part 2.3579137 magnetization 0.2345244
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9205
2.2159 0.3332 0.3332 0.9670 0.9670 0.7066
free energy = -0.110134389454E+03 energy without entropy= -0.110115568145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1159362E-02 (-0.5465343E-04)
number of electron 53.9999976 magnetization 1.8036209
augmentation part 2.3553021 magnetization 0.2035012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9973
2.3307 1.2465 1.2465 0.3338 0.3338 0.7947 0.6950
free energy = -0.110135548816E+03 energy without entropy= -0.110120763958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7076400E-03 (-0.1410392E-04)
number of electron 53.9999976 magnetization 1.8029724
augmentation part 2.3537078 magnetization 0.1811650
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0346
2.4521 1.6528 1.1298 0.3341 0.3341 0.9192 0.8226 0.6319
free energy = -0.110136256456E+03 energy without entropy= -0.110124435865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4613718E-03 (-0.1006059E-04)
number of electron 53.9999976 magnetization 1.8030301
augmentation part 2.3538734 magnetization 0.1818308
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
2.3554 1.3308 1.3308 0.3340 0.3340 0.7946 0.7946 0.6086 0.6086
free energy = -0.110136717828E+03 energy without entropy= -0.110124698335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6394851E-04 (-0.5063729E-05)
number of electron 53.9999976 magnetization 1.8030167
augmentation part 2.3541706 magnetization 0.1859284
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
2.3538 1.3272 1.3272 0.3340 0.3340 0.7933 0.7933 0.5888 0.5888 0.0461
free energy = -0.110136781776E+03 energy without entropy= -0.110124207899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1325478E-04 (-0.2913110E-06)
number of electron 53.9999976 magnetization 1.8029988
augmentation part 2.3541710 magnetization 0.1858947
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
2.3841 1.0831 1.0831 1.3332 1.3332 0.3340 0.3340 0.8826 0.7536 0.7536
0.5972
free energy = -0.110136768522E+03 energy without entropy= -0.110124198086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5294160E-05 (-0.3435671E-06)
number of electron 53.9999976 magnetization 1.8029988
augmentation part 2.3541710 magnetization 0.1858947
free energy = -0.110136763227E+03 energy without entropy= -0.110124214354E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5898 2 -59.3476 3 -59.4488 4 -59.7468 5 -59.3766
6 -59.8500 7 -42.4053 8 -42.4904 9 -42.4173 10 -42.2182
11 -42.2462 12 -42.0062 13 -42.2943 14 -42.1401 15 -41.5315
16 -42.3581 17 -42.4839 18 -42.3864 19 -80.7878 20 -79.9258
21 -80.8259
E-fermi : -4.7721 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 -25.9585 1.00000
2 -25.0197 1.00000
3 -24.3372 1.00000
4 -19.6209 1.00000
5 -17.2394 1.00000
6 -16.9842 1.00000
7 -16.0281 1.00000
8 -14.7598 1.00000
9 -13.2039 1.00000
10 -11.9964 1.00000
11 -11.9426 1.00000
12 -11.5416 1.00000
13 -11.3767 1.00000
14 -10.8767 1.00000
15 -10.8517 1.00000
16 -10.5723 1.00000
17 -10.5106 1.00000
18 -10.3017 1.00000
19 -9.6115 1.00000
20 -9.0220 1.00000
21 -8.0339 1.00000
22 -7.7221 1.00000
23 -7.5317 1.00000
24 -7.4407 1.00000
25 -6.9407 1.00000
26 -6.8457 1.00000
27 -5.6428 1.00000
28 -4.8840 0.90120
29 -2.1637 -0.00000
30 -1.3246 -0.00000
31 -0.6325 -0.00000
32 -0.4758 -0.00000
33 -0.2617 -0.00000
34 -0.2301 -0.00000
35 -0.0543 -0.00000
36 0.0986 -0.00000
37 0.1157 -0.00000
38 0.1731 -0.00000
39 0.2244 -0.00000
40 0.2683 -0.00000
41 0.2988 -0.00000
42 0.3539 -0.00000
43 0.3752 -0.00000
44 0.4072 -0.00000
45 0.4266 -0.00000
46 0.4546 -0.00000
47 0.4858 -0.00000
48 0.5225 -0.00000
49 0.5306 -0.00000
50 0.5514 0.00000
51 0.5893 0.00000
52 0.6070 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8923 1.00000
2 -24.9169 1.00000
3 -23.3516 1.00000
4 -19.5565 1.00000
5 -17.2225 1.00000
6 -16.9564 1.00000
7 -15.7007 1.00000
8 -14.6659 1.00000
9 -13.0805 1.00000
10 -11.9517 1.00000
11 -11.8711 1.00000
12 -11.4783 1.00000
13 -11.3136 1.00000
14 -10.8149 1.00000
15 -10.5125 1.00000
16 -10.4209 1.00000
17 -10.2734 1.00000
18 -10.2618 1.00000
19 -9.1687 1.00000
20 -8.8411 1.00000
21 -7.9488 1.00000
22 -7.6196 1.00000
23 -7.4422 1.00000
24 -7.2766 1.00000
25 -6.8581 1.00000
26 -5.2018 1.00480
27 -4.6581 0.09401
28 -3.4813 -0.00000
29 -2.0267 -0.00000
30 -1.0895 -0.00000
31 -0.5020 -0.00000
32 -0.3609 -0.00000
33 -0.1178 -0.00000
34 -0.0781 -0.00000
35 0.0380 -0.00000
36 0.2167 -0.00000
37 0.2686 -0.00000
38 0.3190 -0.00000
39 0.3489 -0.00000
40 0.4030 -0.00000
41 0.4349 -0.00000
42 0.4918 -0.00000
43 0.4999 -0.00000
44 0.5185 -0.00000
45 0.5377 -0.00000
46 0.6014 0.00000
47 0.6071 0.00000
48 0.6275 0.00000
49 0.6666 0.00000
50 0.6913 0.00000
51 0.7141 0.00000
52 0.7510 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.751 27.564 -0.006 0.004 0.009 -0.011 0.007 0.017
27.564 38.473 -0.008 0.005 0.013 -0.015 0.010 0.024
-0.006 -0.008 4.374 0.004 -0.002 8.161 0.008 -0.004
0.004 0.005 0.004 4.379 0.001 0.008 8.170 0.002
0.009 0.013 -0.002 0.001 4.377 -0.004 0.002 8.166
-0.011 -0.015 8.161 0.008 -0.004 15.236 0.014 -0.008
0.007 0.010 0.008 8.170 0.002 0.014 15.252 0.004
0.017 0.024 -0.004 0.002 8.166 -0.008 0.004 15.246
pseudopotential strength for first ion, spin component: 2
19.694 27.484 -0.011 -0.015 0.003 -0.021 -0.028 0.005
27.484 38.362 -0.016 -0.021 0.004 -0.029 -0.039 0.007
-0.011 -0.016 4.355 -0.001 -0.002 8.125 -0.002 -0.004
-0.015 -0.021 -0.001 4.349 -0.003 -0.002 8.114 -0.006
0.003 0.004 -0.002 -0.003 4.354 -0.004 -0.006 8.124
-0.021 -0.029 8.125 -0.002 -0.004 15.169 -0.003 -0.008
-0.028 -0.039 -0.002 8.114 -0.006 -0.003 15.149 -0.010
0.005 0.007 -0.004 -0.006 8.124 -0.008 -0.010 15.167
total augmentation occupancy for first ion, spin component: 1
8.151 -4.000 -0.891 -1.297 -2.593 0.355 0.399 1.013
-4.000 2.312 0.695 0.872 1.715 -0.246 -0.215 -0.609
-0.891 0.695 4.674 -0.988 0.149 -1.440 0.332 -0.002
-1.297 0.872 -0.988 2.259 0.298 0.332 -0.507 -0.100
-2.593 1.715 0.149 0.298 4.400 -0.007 -0.106 -1.341
0.355 -0.246 -1.440 0.332 -0.007 0.469 -0.110 -0.007
0.399 -0.215 0.332 -0.507 -0.106 -0.110 0.137 0.046
1.013 -0.609 -0.002 -0.100 -1.341 -0.007 0.046 0.441
total augmentation occupancy for first ion, spin component: 2
0.542 -0.347 0.027 -0.045 -0.006 -0.013 -0.019 -0.005
-0.347 0.294 0.039 0.265 0.089 0.000 -0.010 -0.006
0.027 0.039 0.127 0.099 0.051 -0.044 0.004 -0.007
-0.045 0.265 0.099 0.517 0.183 -0.000 -0.049 -0.007
-0.006 0.089 0.051 0.183 0.157 -0.008 -0.007 -0.037
-0.013 0.000 -0.044 -0.000 -0.008 0.016 -0.004 0.002
-0.019 -0.010 0.004 -0.049 -0.007 -0.004 0.008 -0.001
-0.005 -0.006 -0.007 -0.007 -0.037 0.002 -0.001 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1110.27732 1875.65086 236.26545 293.72738 -469.59203 -188.75713
Hartree 1725.94231 2285.58961 1115.08817 196.99425 -364.71888 -174.86959
E(xc) -214.17052 -213.20258 -214.59949 0.52076 -0.16947 0.03584
Local -3395.80782 -4707.97603 -1942.68441 -486.18569 829.08873 370.53339
n-local -84.42822 -85.17380 -93.39064 0.12606 -3.82014 0.02995
augment 12.41372 12.43316 15.70959 0.00729 0.89816 -0.50103
Kinetic 843.66193 830.76385 880.17693 -6.89219 9.20819 -7.44957
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1671245 -0.9707775 -2.4902472 -1.7021502 0.8945657 -0.9781345
in kB -0.1558284 -0.1296131 -0.3324848 -0.2272622 0.1194377 -0.1305954
external PRESSURE = -0.2059754 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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+03 -.157E+02 -.601E+02 0.182E+03 0.183E+02 0.611E+02 0.378E+01 -.287E+01 -.109E+01 0.113E-02 0.281E-02 -.173E-01
-.102E+03 0.381E+02 0.981E+02 0.102E+03 -.425E+02 -.990E+02 -.192E+01 0.199E+01 -.415E+00 0.124E-01 0.193E-01 -.216E-01
-.112E+03 -.161E+03 0.148E+01 0.113E+03 0.163E+03 -.805E+00 0.530E+00 -.315E+00 0.333E-01 0.114E-01 0.189E-01 -.802E-02
0.113E+03 0.132E+03 -.992E+02 -.119E+03 -.134E+03 0.102E+03 0.641E+01 0.150E+01 -.255E+01 -.103E-01 -.904E-02 -.282E-02
-.549E+02 -.101E+03 0.644E+01 0.562E+02 0.105E+03 -.565E+01 -.227E+01 -.422E+01 -.328E+00 -.260E-01 -.344E-01 -.873E-02
0.134E+03 -.174E+03 -.201E+02 -.137E+03 0.181E+03 0.203E+02 0.244E+01 -.680E+01 -.295E+00 -.101E-01 0.170E-01 -.649E-02
0.149E+02 -.700E+00 0.739E+02 -.172E+02 0.231E+00 -.775E+02 0.323E+01 0.515E+00 0.393E+01 0.649E-03 0.194E-02 -.485E-02
-.605E+01 -.649E+02 0.336E+02 0.533E+01 0.685E+02 -.361E+02 0.821E+00 -.436E+01 0.280E+01 0.160E-02 0.287E-02 -.112E-02
-.503E+02 -.286E+02 -.455E+02 0.531E+02 0.294E+02 0.496E+02 -.313E+01 -.792E+00 -.437E+01 0.252E-02 0.438E-02 -.171E-02
0.105E+02 0.713E+02 -.433E+02 -.101E+02 -.769E+02 0.464E+02 -.842E-01 0.513E+01 -.295E+01 -.132E-02 -.230E-02 -.810E-04
0.276E+02 -.191E+02 -.700E+02 -.288E+02 0.233E+02 0.740E+02 0.111E+01 -.423E+01 -.369E+01 -.340E-02 -.108E-02 0.592E-03
0.671E+02 0.304E+02 0.296E+02 -.713E+02 -.304E+02 -.335E+02 0.439E+01 -.174E+00 0.376E+01 -.228E-02 -.977E-03 -.175E-02
-.598E+02 0.982E+01 0.301E+01 0.653E+02 -.116E+02 -.325E+01 -.518E+01 0.171E+01 0.216E+00 -.855E-02 -.149E-02 -.181E-03
0.699E+01 -.362E+02 0.550E+02 -.789E+01 0.388E+02 -.602E+02 0.891E+00 -.238E+01 0.487E+01 -.198E-02 -.659E-02 0.490E-02
0.461E+01 -.476E+02 -.440E+02 -.523E+01 0.511E+02 0.480E+02 0.663E+00 -.355E+01 -.411E+01 -.141E-02 -.693E-02 -.477E-02
0.825E+02 -.180E+02 0.398E+01 -.887E+02 0.178E+02 -.433E+01 0.583E+01 0.398E+00 0.473E+00 -.174E-02 0.237E-02 -.105E-02
0.209E+01 -.482E+02 -.676E+02 -.525E+00 0.507E+02 0.732E+02 -.180E+01 -.191E+01 -.522E+01 -.205E-02 0.508E-02 -.765E-03
0.636E+01 -.621E+02 0.467E+02 -.421E+01 0.660E+02 -.512E+02 -.231E+01 -.333E+01 0.426E+01 -.550E-03 0.400E-02 -.172E-02
-.202E+03 0.214E+03 0.315E+02 0.227E+03 -.240E+03 -.425E+02 -.253E+02 0.260E+02 0.110E+02 -.373E-02 -.262E-01 -.223E-01
0.131E+03 0.152E+03 -.159E+02 -.154E+03 -.184E+03 0.187E+02 0.235E+02 0.323E+02 -.284E+01 0.867E-02 0.101E-01 -.418E-02
0.143E+03 0.643E+02 0.689E+02 -.160E+03 -.941E+02 -.789E+02 0.166E+02 0.301E+02 0.100E+02 -.276E-01 0.101E-01 -.226E-01
-----------------------------------------------------------------------------------------------
-.281E+02 -.647E+02 -.134E+02 -.568E-13 -.568E-13 0.142E-13 0.282E+02 0.648E+02 0.135E+02 -.627E-01 0.986E-02 -.126E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23950 9.78422 10.56540 -0.188256 -0.259524 -0.107327
6.78387 11.15941 9.31837 -1.213299 -2.352963 -1.333277
7.21186 12.34790 9.64072 1.519617 2.284254 0.701671
4.71605 7.90000 11.36953 0.361437 -0.079964 -0.114863
24.55008 10.18882 9.72669 -1.001603 -0.843846 0.456612
4.17447 11.42522 10.32912 -0.307485 -0.525121 -0.065941
6.07564 11.05230 8.44383 0.869530 0.046791 0.387632
7.02973 13.27681 9.03442 0.099339 -0.830637 0.316269
7.84373 12.51323 10.54032 -0.374127 -0.024801 -0.312509
4.74273 6.95872 11.90498 0.242208 -0.495515 0.128339
4.52744 8.71167 12.07945 -0.095454 -0.066707 0.297483
3.88988 7.91578 10.65096 0.100257 -0.147785 -0.172130
25.59587 9.84751 9.68499 0.367376 -0.117585 -0.020240
24.37641 10.67180 8.75335 -0.017602 0.189618 -0.315118
24.42547 10.91566 10.55400 0.043899 0.009746 -0.038676
3.09237 11.36073 10.24823 -0.402939 0.282757 0.125028
4.50703 11.78490 11.29830 -0.236475 0.638333 0.422527
4.59387 12.04161 9.54094 -0.163124 0.543476 -0.234543
6.02059 8.10205 10.71109 0.075191 0.605740 -0.043614
23.72330 9.06339 9.83560 0.611684 0.753781 -0.095081
4.65364 10.09439 10.19070 -0.290172 0.389952 0.017758
-----------------------------------------------------------------------------------
total drift: -0.009316 0.018696 -0.009910
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.1367632275 eV
energy without entropy= -110.1242143535 energy(sigma->0) = -110.13258027
d Force = 0.1552059E+00[-0.150E+00, 0.461E+00] d Energy = 0.1573204E+00-0.211E-02
d Force = 0.2443590E+02[ 0.244E+02, 0.245E+02] d Ewald = 0.2444173E+02-0.583E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.157320 1 .order -0.155206 -0.460677 0.150265
(g-gl).g = 0.753E+00 g.g = 0.754E+00 gl.gl = 0.124E+01
g(Force) = 0.754E+00 g(Stress)= 0.000E+00 ortho = 0.473E-02
gamma = 0.60771
trial = 0.60886
opt step = 0.46143 (harmonic = 0.45911) maximal distance =0.06025041
next E = -110.154926 (d E = -0.17548)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1465786E-01 (-0.3092730E+00)
number of electron 53.9999992 magnetization 1.8054050
augmentation part 2.3514578 magnetization 0.1519341
free energy = -0.110151426380E+03 energy without entropy= -0.110143973539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2320368E-02 (-0.6842297E-02)
number of electron 53.9999992 magnetization 1.8043239
augmentation part 2.3612161 magnetization 0.2080218
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5168
0.5168
free energy = -0.110153746748E+03 energy without entropy= -0.110137325531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8152547E-03 (-0.5355938E-03)
number of electron 53.9999993 magnetization 1.8027286
augmentation part 2.3585304 magnetization 0.2034468
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8017
0.8017 0.8017
free energy = -0.110154562003E+03 energy without entropy= -0.110140179099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7296364E-03 (-0.2604291E-03)
number of electron 53.9999993 magnetization 1.8039950
augmentation part 2.3501976 magnetization 0.1161811
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
0.9376 0.4488 0.4488
free energy = -0.110155291640E+03 energy without entropy= -0.110153337982E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9970289E-03 (-0.9656010E-04)
number of electron 53.9999993 magnetization 1.8045851
augmentation part 2.3544896 magnetization 0.1640431
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8006
1.1530 1.1530 0.4482 0.4482
free energy = -0.110154294611E+03 energy without entropy= -0.110144754362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4719570E-03 (-0.1336501E-03)
number of electron 53.9999993 magnetization 1.8040126
augmentation part 2.3586600 magnetization 0.2110754
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8238
1.2980 1.2980 0.6643 0.4292 0.4292
free energy = -0.110154766568E+03 energy without entropy= -0.110139060782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3998903E-03 (-0.4318214E-04)
number of electron 53.9999993 magnetization 1.8039858
augmentation part 2.3564264 magnetization 0.1849963
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
1.2917 1.2917 0.6509 0.4284 0.4284 0.1856
free energy = -0.110155166458E+03 energy without entropy= -0.110142915507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) : 0.2821109E-03 (-0.3236125E-05)
number of electron 53.9999993 magnetization 1.8042099
augmentation part 2.3563231 magnetization 0.1837915
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0920
2.0496 2.0496 1.0363 1.0363 0.4246 0.4246 0.6230
free energy = -0.110154884347E+03 energy without entropy= -0.110142839818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4413421E-03 (-0.6602918E-04)
number of electron 53.9999993 magnetization 1.8037648
augmentation part 2.3571347 magnetization 0.1909048
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0967
1.9550 1.9550 1.3368 1.3368 0.4251 0.4251 0.7367 0.6030
free energy = -0.110155325689E+03 energy without entropy= -0.110142147907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1168075E-03 (-0.4096844E-04)
number of electron 53.9999993 magnetization 1.8037469
augmentation part 2.3561373 magnetization 0.1825812
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0985
1.7987 1.7987 1.9816 1.2892 0.4246 0.4246 0.8588 0.6552 0.6552
free energy = -0.110155208882E+03 energy without entropy= -0.110143272398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2249106E-03 (-0.4829949E-04)
number of electron 53.9999993 magnetization 1.8037177
augmentation part 2.3563247 magnetization 0.1854639
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
2.0005 2.0005 2.1431 1.1328 0.4248 0.4248 0.9262 0.7383 0.7383 0.6301
free energy = -0.110155433792E+03 energy without entropy= -0.110143108595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5345295E-04 (-0.2290855E-04)
number of electron 53.9999993 magnetization 1.8036657
augmentation part 2.3564534 magnetization 0.1857781
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
2.3154 2.3154 2.2045 1.0820 0.9389 0.9389 0.4247 0.4247 0.8324 0.6196
0.5841
free energy = -0.110155487245E+03 energy without entropy= -0.110143097600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.6932833E-04 (-0.3116853E-04)
number of electron 53.9999993 magnetization 1.8036518
augmentation part 2.3563735 magnetization 0.1851216
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
2.5154 2.5154 2.2586 1.1101 1.1101 0.4247 0.4247 0.9777 0.9777 0.6497
0.6497 0.6007
free energy = -0.110155417917E+03 energy without entropy= -0.110143115769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1255942E-03 (-0.8284765E-05)
number of electron 53.9999993 magnetization 1.8035812
augmentation part 2.3564239 magnetization 0.1858503
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
2.7857 2.7857 2.2655 1.4434 1.4434 1.0302 1.0302 0.4247 0.4247 0.7215
0.7215 0.6249 0.5977
free energy = -0.110155543511E+03 energy without entropy= -0.110143131856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3656370E-04 (-0.1335589E-04)
number of electron 53.9999993 magnetization 1.8034978
augmentation part 2.3564132 magnetization 0.1856853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
2.8626 2.8626 2.3122 1.5933 1.5933 1.1212 1.1212 0.4247 0.4247 0.7770
0.7770 0.6649 0.6649 0.5715
free energy = -0.110155506947E+03 energy without entropy= -0.110143104574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1021374E-03 (-0.2222253E-05)
number of electron 53.9999993 magnetization 1.8034241
augmentation part 2.3564513 magnetization 0.1858394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
2.8686 2.8686 2.4531 1.5080 1.5080 1.4034 1.4034 0.4247 0.4247 0.8537
0.8537 0.6800 0.6800 0.6163 0.5667
free energy = -0.110155609085E+03 energy without entropy= -0.110143173000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 17) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.3070517E-04 (-0.2049793E-06)
number of electron 53.9999993 magnetization 1.8033570
augmentation part 2.3564408 magnetization 0.1856534
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
2.8718 2.8718 2.4822 1.5939 1.5939 1.4944 1.3227 0.4247 0.4247 0.8831
0.8831 0.7427 0.7427 0.6384 0.6384 0.5831
free energy = -0.110155639790E+03 energy without entropy= -0.110143212357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8076367E-05 (-0.1185358E-06)
number of electron 53.9999993 magnetization 1.8033570
augmentation part 2.3564408 magnetization 0.1856534
free energy = -0.110155647866E+03 energy without entropy= -0.110143231421E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5611 2 -59.3302 3 -59.4059 4 -59.7637 5 -59.4029
6 -59.8379 7 -42.4447 8 -42.5535 9 -42.4542 10 -42.2000
11 -42.2362 12 -41.9928 13 -42.2523 14 -42.1373 15 -41.5837
16 -42.3391 17 -42.4729 18 -42.3651 19 -80.7962 20 -79.9546
21 -80.8255
E-fermi : -4.7924 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 -25.9903 1.00000
2 -25.0383 1.00000
3 -24.3953 1.00000
4 -19.5194 1.00000
5 -17.2431 1.00000
6 -16.9867 1.00000
7 -16.0295 1.00000
8 -14.7854 1.00000
9 -13.2136 1.00000
10 -11.9716 1.00000
11 -11.9487 1.00000
12 -11.5400 1.00000
13 -11.3909 1.00000
14 -10.8876 1.00000
15 -10.8579 1.00000
16 -10.5376 1.00000
17 -10.5312 1.00000
18 -10.2901 1.00000
19 -9.6520 1.00000
20 -9.0539 1.00000
21 -8.0341 1.00000
22 -7.7231 1.00000
23 -7.5113 1.00000
24 -7.3745 1.00000
25 -6.9330 1.00000
26 -6.8594 1.00000
27 -5.6607 1.00000
28 -4.9044 0.90129
29 -2.1859 -0.00000
30 -1.3162 -0.00000
31 -0.6097 -0.00000
32 -0.4636 -0.00000
33 -0.2546 -0.00000
34 -0.2364 -0.00000
35 -0.0390 -0.00000
36 0.1123 -0.00000
37 0.1428 -0.00000
38 0.2037 -0.00000
39 0.2503 -0.00000
40 0.3142 -0.00000
41 0.3164 -0.00000
42 0.3736 -0.00000
43 0.4030 -0.00000
44 0.4267 -0.00000
45 0.4436 -0.00000
46 0.5121 -0.00000
47 0.5300 -0.00000
48 0.5497 0.00000
49 0.5560 0.00000
50 0.5804 0.00000
51 0.6177 0.00000
52 0.6378 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9234 1.00000
2 -24.9359 1.00000
3 -23.4106 1.00000
4 -19.4542 1.00000
5 -17.2262 1.00000
6 -16.9591 1.00000
7 -15.7014 1.00000
8 -14.6908 1.00000
9 -13.0897 1.00000
10 -11.9281 1.00000
11 -11.8745 1.00000
12 -11.4792 1.00000
13 -11.3280 1.00000
14 -10.8201 1.00000
15 -10.4761 1.00000
16 -10.4456 1.00000
17 -10.2600 1.00000
18 -10.2574 1.00000
19 -9.2068 1.00000
20 -8.8700 1.00000
21 -7.9454 1.00000
22 -7.6196 1.00000
23 -7.3749 1.00000
24 -7.2588 1.00000
25 -6.8470 1.00000
26 -5.2199 1.00500
27 -4.6783 0.09370
28 -3.5039 -0.00000
29 -2.0488 -0.00000
30 -1.0743 -0.00000
31 -0.4940 -0.00000
32 -0.3875 -0.00000
33 -0.1720 -0.00000
34 -0.1008 -0.00000
35 0.0110 -0.00000
36 0.2033 -0.00000
37 0.2469 -0.00000
38 0.2991 -0.00000
39 0.3274 -0.00000
40 0.3880 -0.00000
41 0.3941 -0.00000
42 0.4592 -0.00000
43 0.4611 -0.00000
44 0.4873 -0.00000
45 0.4999 -0.00000
46 0.5791 0.00000
47 0.5802 0.00000
48 0.6109 0.00000
49 0.6408 0.00000
50 0.6510 0.00000
51 0.6952 0.00000
52 0.7304 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.749 27.562 -0.006 0.005 0.009 -0.011 0.009 0.017
27.562 38.469 -0.008 0.007 0.013 -0.015 0.012 0.024
-0.006 -0.008 4.374 0.004 -0.002 8.161 0.008 -0.005
0.005 0.007 0.004 4.379 0.001 0.008 8.170 0.002
0.009 0.013 -0.002 0.001 4.377 -0.005 0.002 8.167
-0.011 -0.015 8.161 0.008 -0.005 15.236 0.014 -0.008
0.009 0.012 0.008 8.170 0.002 0.014 15.252 0.004
0.017 0.024 -0.005 0.002 8.167 -0.008 0.004 15.247
pseudopotential strength for first ion, spin component: 2
19.692 27.482 -0.011 -0.014 0.003 -0.021 -0.026 0.005
27.482 38.359 -0.016 -0.019 0.004 -0.030 -0.036 0.007
-0.011 -0.016 4.355 -0.001 -0.002 8.125 -0.002 -0.004
-0.014 -0.019 -0.001 4.349 -0.003 -0.002 8.114 -0.006
0.003 0.004 -0.002 -0.003 4.355 -0.004 -0.006 8.125
-0.021 -0.030 8.125 -0.002 -0.004 15.170 -0.003 -0.008
-0.026 -0.036 -0.002 8.114 -0.006 -0.003 15.149 -0.010
0.005 0.007 -0.004 -0.006 8.125 -0.008 -0.010 15.168
total augmentation occupancy for first ion, spin component: 1
8.290 -4.084 -0.957 -1.337 -2.695 0.382 0.417 1.054
-4.084 2.361 0.734 0.897 1.777 -0.262 -0.226 -0.633
-0.957 0.734 4.762 -0.981 0.140 -1.473 0.330 0.001
-1.337 0.897 -0.981 2.279 0.348 0.330 -0.516 -0.118
-2.695 1.777 0.140 0.348 4.462 -0.004 -0.124 -1.364
0.382 -0.262 -1.473 0.330 -0.004 0.481 -0.109 -0.008
0.417 -0.226 0.330 -0.516 -0.124 -0.109 0.140 0.053
1.054 -0.633 0.001 -0.118 -1.364 -0.008 0.053 0.450
total augmentation occupancy for first ion, spin component: 2
0.541 -0.345 0.027 -0.043 -0.006 -0.013 -0.019 -0.005
-0.345 0.292 0.039 0.264 0.089 -0.000 -0.010 -0.007
0.027 0.039 0.128 0.098 0.051 -0.045 0.004 -0.007
-0.043 0.264 0.098 0.518 0.186 -0.001 -0.050 -0.008
-0.006 0.089 0.051 0.186 0.159 -0.008 -0.008 -0.037
-0.013 -0.000 -0.045 -0.001 -0.008 0.016 -0.004 0.001
-0.019 -0.010 0.004 -0.050 -0.008 -0.004 0.008 -0.001
-0.005 -0.007 -0.007 -0.008 -0.037 0.001 -0.001 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1110.91175 1878.19695 238.99170 295.80370 -472.49775 -186.41540
Hartree 1725.69706 2289.76639 1117.01586 198.87542 -366.18172 -174.46182
E(xc) -214.18259 -213.23905 -214.62670 0.52128 -0.17331 0.02817
Local -3396.12712 -4715.54400 -1946.65697 -490.19123 833.07490 368.13510
n-local -84.47958 -85.19719 -93.37065 0.10459 -3.81502 0.16887
augment 12.46472 12.49544 15.68961 -0.01054 0.90862 -0.53802
Kinetic 843.96439 831.23135 879.66319 -7.02143 9.38040 -7.87456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.8072327 -1.3459671 -2.3498250 -1.9182091 0.6961130 -0.9576573
in kB -0.1077775 -0.1797065 -0.3137364 -0.2561093 0.0929414 -0.1278614
external PRESSURE = -0.2004068 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.189E+03 -.171E+02 -.628E+02 0.185E+03 0.196E+02 0.635E+02 0.416E+01 -.261E+01 -.901E+00 -.110E-03 0.577E-04 0.269E-03
-.101E+03 0.343E+02 0.973E+02 0.102E+03 -.380E+02 -.979E+02 -.152E+01 0.213E+01 -.326E+00 -.124E-03 -.125E-03 0.220E-03
-.112E+03 -.158E+03 0.180E+01 0.113E+03 0.160E+03 -.134E+01 0.271E+00 -.715E+00 -.142E-01 0.401E-04 0.832E-04 0.859E-04
0.113E+03 0.133E+03 -.993E+02 -.120E+03 -.135E+03 0.102E+03 0.640E+01 0.150E+01 -.253E+01 -.122E-03 0.176E-03 0.112E-03
-.557E+02 -.101E+03 0.723E+01 0.571E+02 0.105E+03 -.654E+01 -.220E+01 -.423E+01 -.448E+00 0.154E-03 0.665E-03 -.653E-04
0.136E+03 -.174E+03 -.198E+02 -.139E+03 0.180E+03 0.201E+02 0.243E+01 -.677E+01 -.261E+00 0.141E-03 -.407E-03 0.922E-04
0.145E+02 -.518E+00 0.746E+02 -.170E+02 0.956E-02 -.784E+02 0.325E+01 0.563E+00 0.407E+01 -.224E-04 0.385E-05 0.674E-05
-.599E+01 -.652E+02 0.342E+02 0.520E+01 0.691E+02 -.369E+02 0.863E+00 -.446E+01 0.293E+01 0.231E-04 0.376E-04 -.104E-04
-.508E+02 -.280E+02 -.457E+02 0.537E+02 0.288E+02 0.500E+02 -.321E+01 -.718E+00 -.445E+01 0.159E-04 0.646E-05 0.189E-04
0.107E+02 0.711E+02 -.433E+02 -.104E+02 -.766E+02 0.464E+02 -.439E-01 0.509E+01 -.295E+01 -.834E-05 0.867E-04 -.377E-04
0.276E+02 -.190E+02 -.701E+02 -.288E+02 0.231E+02 0.740E+02 0.110E+01 -.420E+01 -.367E+01 0.338E-04 0.871E-06 -.557E-04
0.672E+02 0.305E+02 0.293E+02 -.714E+02 -.304E+02 -.332E+02 0.438E+01 -.160E+00 0.372E+01 0.434E-04 0.282E-04 0.538E-04
-.595E+02 0.962E+01 0.297E+01 0.648E+02 -.113E+02 -.321E+01 -.510E+01 0.166E+01 0.205E+00 0.111E-03 0.271E-04 -.403E-05
0.690E+01 -.362E+02 0.547E+02 -.776E+01 0.387E+02 -.597E+02 0.869E+00 -.237E+01 0.480E+01 0.317E-04 0.666E-04 -.124E-04
0.449E+01 -.479E+02 -.441E+02 -.513E+01 0.517E+02 0.483E+02 0.657E+00 -.361E+01 -.416E+01 0.153E-04 0.919E-04 0.471E-04
0.824E+02 -.183E+02 0.391E+01 -.886E+02 0.182E+02 -.426E+01 0.582E+01 0.319E+00 0.461E+00 0.467E-04 -.437E-04 0.114E-04
0.235E+01 -.483E+02 -.677E+02 -.784E+00 0.508E+02 0.734E+02 -.179E+01 -.192E+01 -.522E+01 0.210E-04 -.744E-04 0.446E-05
0.670E+01 -.623E+02 0.466E+02 -.456E+01 0.662E+02 -.511E+02 -.230E+01 -.335E+01 0.424E+01 -.121E-04 -.463E-04 0.212E-04
-.202E+03 0.216E+03 0.321E+02 0.227E+03 -.242E+03 -.434E+02 -.251E+02 0.261E+02 0.113E+02 -.220E-03 0.449E-03 0.510E-03
0.131E+03 0.153E+03 -.160E+02 -.154E+03 -.184E+03 0.188E+02 0.236E+02 0.325E+02 -.287E+01 -.123E-03 -.135E-03 0.631E-04
0.143E+03 0.639E+02 0.698E+02 -.160E+03 -.936E+02 -.802E+02 0.162E+02 0.301E+02 0.104E+02 0.280E-04 -.148E-03 0.437E-03
-----------------------------------------------------------------------------------------------
-.287E+02 -.648E+02 -.144E+02 -.568E-13 0.142E-13 -.568E-13 0.287E+02 0.648E+02 0.144E+02 -.377E-04 0.800E-03 0.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24329 9.78069 10.57565 -0.033361 -0.108676 -0.220649
6.76461 11.16352 9.32022 -0.566064 -1.569576 -0.937572
7.21102 12.36107 9.64323 1.111907 1.120121 0.448763
4.71600 7.90239 11.36722 0.276344 -0.099361 -0.052795
24.54748 10.18679 9.72847 -0.776741 -0.859088 0.237466
4.17994 11.41715 10.32689 -0.334925 -0.440079 -0.056285
6.07351 11.05112 8.44352 0.707008 0.054220 0.274441
7.02883 13.27533 9.03555 0.075722 -0.552201 0.187583
7.84364 12.51024 10.53696 -0.281644 0.048219 -0.176192
4.73716 6.96046 11.90656 0.275802 -0.433109 0.084354
4.52857 8.71580 12.07893 -0.091622 -0.116357 0.250559
3.88468 7.91645 10.65136 0.163137 -0.131646 -0.145199
25.60065 9.84779 9.68703 0.192294 -0.071669 -0.038074
24.37474 10.67528 8.75200 0.006927 0.102355 -0.201782
24.42577 10.91218 10.54991 0.009513 0.122087 0.094933
3.09622 11.36290 10.24743 -0.368882 0.197848 0.117338
4.51047 11.77815 11.29579 -0.226683 0.645422 0.436847
4.59814 12.03794 9.54113 -0.169717 0.526349 -0.224644
6.01911 8.10554 10.70696 0.066890 0.404402 0.014757
23.72247 9.06514 9.83743 0.570571 0.700260 -0.105294
4.66721 10.09019 10.18874 -0.606477 0.460478 0.011445
-----------------------------------------------------------------------------------
total drift: 0.001340 0.019808 -0.016887
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.1556478664 eV
energy without entropy= -110.1432314210 energy(sigma->0) = -110.15150905
d Force = 0.1805354E-01[-0.279E-03, 0.364E-01] d Energy = 0.1888464E-01-0.831E-03
d Force =-0.5906638E+01[-0.591E+01,-0.590E+01] d Ewald =-0.5906703E+01 0.651E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9267881E-01 (-0.4158183E+01)
number of electron 54.0000021 magnetization 1.7817640
augmentation part 2.3807213 magnetization 0.4488472
free energy = -0.110248318600E+03 energy without entropy= -0.110207005865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3451913E-01 (-0.1310976E+00)
number of electron 54.0000024 magnetization 1.7906612
augmentation part 2.3312404 magnetization -0.0587464
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4379
0.4379
free energy = -0.110213799475E+03 energy without entropy= -0.110224736865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8310092E-01 (-0.1610903E-01)
number of electron 54.0000024 magnetization 1.7979264
augmentation part 2.3441726 magnetization 0.0065676
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5821
0.5821 0.5821
free energy = -0.110296900391E+03 energy without entropy= -0.110322994169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2921868E-02 (-0.4671766E-02)
number of electron 54.0000023 magnetization 1.8009811
augmentation part 2.3564017 magnetization 0.1290484
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6539
0.6230 0.6693 0.6693
free energy = -0.110293978523E+03 energy without entropy= -0.110286164456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6462077E-02 (-0.6474697E-03)
number of electron 54.0000022 magnetization 1.7938953
augmentation part 2.3716443 magnetization 0.3271488
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
0.9358 0.6898 0.6898 0.4864
free energy = -0.110300440600E+03 energy without entropy= -0.110270377990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3644985E-03 (-0.1667629E-02)
number of electron 54.0000024 magnetization 1.7980319
augmentation part 2.3484216 magnetization 0.0670270
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9163
2.0301 0.9967 0.5533 0.5533 0.4481
free energy = -0.110300805099E+03 energy without entropy= -0.110309525730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1056636E-02 (-0.7090685E-03)
number of electron 54.0000023 magnetization 1.7990121
augmentation part 2.3551164 magnetization 0.1368956
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
2.2186 1.0411 0.5450 0.5450 0.5891 0.4901
free energy = -0.110301861735E+03 energy without entropy= -0.110295143876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1073024E-02 (-0.1517251E-03)
number of electron 54.0000023 magnetization 1.7977848
augmentation part 2.3618821 magnetization 0.2154843
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9183
2.2777 0.9344 0.9344 0.5262 0.5262 0.7316 0.4976
free energy = -0.110302934759E+03 energy without entropy= -0.110285658035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1219403E-02 (-0.4136417E-04)
number of electron 54.0000023 magnetization 1.7975201
augmentation part 2.3586270 magnetization 0.1818847
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9296
2.3082 1.0815 1.0815 0.5270 0.5270 0.8204 0.5792 0.5122
free energy = -0.110304154162E+03 energy without entropy= -0.110291410788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5714267E-03 (-0.2534100E-04)
number of electron 54.0000023 magnetization 1.7976381
augmentation part 2.3585570 magnetization 0.1796540
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8471
2.2872 0.9409 0.9409 0.9383 0.5280 0.5280 0.5030 0.5030 0.4548
free energy = -0.110304725588E+03 energy without entropy= -0.110292366144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1466510E-04 (-0.2771346E-05)
number of electron 54.0000023 magnetization 1.7976258
augmentation part 2.3589053 magnetization 0.1832300
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
2.2910 1.0690 1.0690 0.9406 0.5279 0.5279 0.6252 0.6252 0.4951 0.5412
free energy = -0.110304740253E+03 energy without entropy= -0.110291871178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1359388E-03 (-0.2115052E-05)
number of electron 54.0000023 magnetization 1.7976247
augmentation part 2.3590038 magnetization 0.1838282
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
2.3024 1.4543 1.4543 1.0830 1.0830 0.5273 0.5273 0.8281 0.4968 0.6645
0.6645
free energy = -0.110304604314E+03 energy without entropy= -0.110291663401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4753889E-04 (-0.1927642E-06)
number of electron 54.0000023 magnetization 1.7974105
augmentation part 2.3590096 magnetization 0.1836477
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
1.9130 1.9130 2.3940 1.3247 1.3247 0.5274 0.5274 0.9101 0.7197 0.7197
0.4979 0.6128
free energy = -0.110304651853E+03 energy without entropy= -0.110291706209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2607778E-03 (-0.8605964E-05)
number of electron 54.0000023 magnetization 1.7972402
augmentation part 2.3587411 magnetization 0.1807109
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1113
2.1248 2.1248 2.4166 1.3728 1.3728 0.5274 0.5274 0.7782 0.7782 0.7745
0.6207 0.4982 0.5305
free energy = -0.110304912631E+03 energy without entropy= -0.110292387567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5461758E-04 (-0.3098576E-04)
number of electron 54.0000023 magnetization 1.7971266
augmentation part 2.3586845 magnetization 0.1800689
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1234
2.1453 2.1453 2.4233 1.4715 1.4715 0.5274 0.5274 0.7680 0.7680 0.4978
0.7804 0.7804 0.8014 0.6199
free energy = -0.110304967249E+03 energy without entropy= -0.110292510118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2296753E-03 (-0.8031060E-05)
number of electron 54.0000023 magnetization 1.7970116
augmentation part 2.3586958 magnetization 0.1797759
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
2.1231 2.1231 2.4095 1.4824 1.4824 1.1252 1.1252 0.5274 0.5274 0.8716
0.7241 0.7241 0.4978 0.6103 0.5996
free energy = -0.110305196924E+03 energy without entropy= -0.110292768586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1493665E-03 (-0.4259832E-05)
number of electron 54.0000023 magnetization 1.7967882
augmentation part 2.3587044 magnetization 0.1795427
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
2.0562 2.0562 2.3571 2.3571 1.6731 1.2932 1.2932 0.5274 0.5274 0.9918
0.8326 0.4979 0.6819 0.6819 0.6552 0.6213
free energy = -0.110305346291E+03 energy without entropy= -0.110292920137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1939498E-03 (-0.5475785E-05)
number of electron 54.0000023 magnetization 1.7967283
augmentation part 2.3587932 magnetization 0.1802109
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
2.0652 2.0652 2.8661 2.4854 1.4037 1.4037 1.2131 1.2131 0.5274 0.5274
0.8651 0.4979 0.6663 0.6663 0.7088 0.7088 0.6038
free energy = -0.110305540240E+03 energy without entropy= -0.110293014105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 19) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8866945E-04 (-0.5529595E-06)
number of electron 54.0000023 magnetization 1.7966707
augmentation part 2.3587855 magnetization 0.1800749
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
3.1041 2.0639 2.0639 2.4585 1.5630 1.2690 1.2690 1.2709 0.5274 0.5274
0.8295 0.8295 0.4979 0.7575 0.6417 0.6417 0.6333 0.6011
free energy = -0.110305628910E+03 energy without entropy= -0.110293118313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3217737E-04 (-0.7543825E-07)
number of electron 54.0000023 magnetization 1.7965184
augmentation part 2.3587715 magnetization 0.1797599
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
2.0659 2.0659 3.0804 2.2288 1.7412 1.7412 1.7832 0.5274 0.5274 1.0461
1.0461 0.9654 0.4979 0.7349 0.7349 0.6685 0.6685 0.6266 0.6193
free energy = -0.110305661087E+03 energy without entropy= -0.110293173421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 21) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6636001E-04 (-0.7391498E-06)
number of electron 54.0000023 magnetization 1.7964556
augmentation part 2.3587582 magnetization 0.1796193
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
3.4036 2.0657 2.0657 2.7219 1.8031 1.8031 1.3300 1.3300 0.5274 0.5274
1.1478 0.9697 0.8236 0.8236 0.4979 0.6556 0.6556 0.6816 0.6073 0.6201
free energy = -0.110305727447E+03 energy without entropy= -0.110293252473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 22) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2193213E-04 (-0.8037915E-07)
number of electron 54.0000023 magnetization 1.7963732
augmentation part 2.3587514 magnetization 0.1794526
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
3.4885 2.0654 2.0654 2.8922 1.8742 1.8742 1.4200 1.4200 0.5274 0.5274
0.9472 0.9472 0.9078 0.9078 0.4979 0.6764 0.6764 0.7324 0.6802 0.6027
0.6027
free energy = -0.110305749379E+03 energy without entropy= -0.110293285039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 23) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2085466E-04 (-0.6047483E-07)
number of electron 54.0000023 magnetization 1.7962966
augmentation part 2.3587532 magnetization 0.1793617
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
5.5468 2.0654 2.0654 2.7344 2.2236 2.2236 1.4846 1.4846 1.2102 1.2102
0.5274 0.5274 0.8862 0.8862 0.8029 0.4979 0.6651 0.6651 0.6911 0.6911
0.6161 0.6035
free energy = -0.110305770234E+03 energy without entropy= -0.110293307584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 24) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1531190E-04 (-0.4781615E-07)
number of electron 54.0000023 magnetization 1.7962654
augmentation part 2.3587646 magnetization 0.1794305
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
6.3664 2.0651 2.0651 2.7963 2.2249 2.2249 1.3893 1.3893 1.4874 1.2817
0.5274 0.5274 0.9451 0.9451 0.8230 0.8230 0.4979 0.6633 0.6633 0.7054
0.6436 0.5996 0.5996
free energy = -0.110305785546E+03 energy without entropy= -0.110293308647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 25) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4691075E-05 (-0.1754281E-07)
number of electron 54.0000023 magnetization 1.7962654
augmentation part 2.3587646 magnetization 0.1794305
free energy = -0.110305790237E+03 energy without entropy= -0.110293311420E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6464 2 -59.4176 3 -59.5987 4 -59.7645 5 -59.4366
6 -59.8507 7 -42.6734 8 -42.5917 9 -42.7036 10 -42.1962
11 -42.2237 12 -42.0197 13 -42.2899 14 -42.1150 15 -41.2865
16 -42.3283 17 -42.2357 18 -42.1816 19 -80.8405 20 -79.9574
21 -80.8372
E-fermi : -4.7639 XC(G=0): -0.2791 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9881 1.00000
2 -25.1024 1.00000
3 -24.7300 1.00000
4 -19.4474 1.00000
5 -17.0913 1.00000
6 -16.9817 1.00000
7 -15.9035 1.00000
8 -15.0052 1.00000
9 -13.2299 1.00000
10 -12.0093 1.00000
11 -11.9233 1.00000
12 -11.5045 1.00000
13 -11.3716 1.00000
14 -10.9876 1.00000
15 -10.8358 1.00000
16 -10.5560 1.00000
17 -10.5305 1.00000
18 -10.3158 1.00000
19 -9.7602 1.00000
20 -9.1834 1.00000
21 -8.0747 1.00000
22 -7.7054 1.00000
23 -7.5276 1.00000
24 -7.3692 1.00000
25 -6.9122 1.00000
26 -6.7226 1.00000
27 -5.5977 1.00000
28 -4.8746 0.89801
29 -2.3960 -0.00000
30 -1.4046 -0.00000
31 -0.6329 -0.00000
32 -0.4956 -0.00000
33 -0.2455 -0.00000
34 -0.2380 -0.00000
35 -0.0360 -0.00000
36 0.1035 -0.00000
37 0.1504 -0.00000
38 0.2039 -0.00000
39 0.2559 -0.00000
40 0.3151 -0.00000
41 0.3291 -0.00000
42 0.3844 -0.00000
43 0.4142 -0.00000
44 0.4342 -0.00000
45 0.4458 -0.00000
46 0.5298 -0.00000
47 0.5398 -0.00000
48 0.5517 -0.00000
49 0.5705 0.00000
50 0.5978 0.00000
51 0.6379 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 -25.9226 1.00000
2 -24.9977 1.00000
3 -23.7988 1.00000
4 -19.3854 1.00000
5 -17.0721 1.00000
6 -16.9530 1.00000
7 -15.5599 1.00000
8 -14.9199 1.00000
9 -13.1023 1.00000
10 -11.9658 1.00000
11 -11.8407 1.00000
12 -11.4527 1.00000
13 -11.3095 1.00000
14 -10.7982 1.00000
15 -10.5041 1.00000
16 -10.4264 1.00000
17 -10.3064 1.00000
18 -10.2905 1.00000
19 -9.3167 1.00000
20 -9.0021 1.00000
21 -7.9862 1.00000
22 -7.6065 1.00000
23 -7.3939 1.00000
24 -7.2530 1.00000
25 -6.8366 1.00000
26 -5.1785 1.00627
27 -4.6506 0.09572
28 -3.4383 -0.00000
29 -2.3029 -0.00000
30 -1.1398 -0.00000
31 -0.5284 -0.00000
32 -0.4160 -0.00000
33 -0.1751 -0.00000
34 -0.0993 -0.00000
35 0.0059 -0.00000
36 0.1666 -0.00000
37 0.2261 -0.00000
38 0.2684 -0.00000
39 0.3141 -0.00000
40 0.3541 -0.00000
41 0.3808 -0.00000
42 0.4346 -0.00000
43 0.4464 -0.00000
44 0.4751 -0.00000
45 0.4931 -0.00000
46 0.5508 -0.00000
47 0.5896 0.00000
48 0.5928 0.00000
49 0.5975 0.00000
50 0.6225 0.00000
51 0.6526 0.00000
52 0.7089 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.757 27.572 -0.006 0.003 0.009 -0.011 0.005 0.017
27.572 38.484 -0.008 0.004 0.013 -0.015 0.007 0.024
-0.006 -0.008 4.375 0.004 -0.002 8.162 0.008 -0.004
0.003 0.004 0.004 4.379 0.001 0.008 8.171 0.002
0.009 0.013 -0.002 0.001 4.377 -0.004 0.002 8.166
-0.011 -0.015 8.162 0.008 -0.004 15.239 0.014 -0.007
0.005 0.007 0.008 8.171 0.002 0.014 15.254 0.004
0.017 0.024 -0.004 0.002 8.166 -0.007 0.004 15.246
pseudopotential strength for first ion, spin component: 2
19.697 27.489 -0.012 -0.016 0.003 -0.022 -0.030 0.005
27.489 38.369 -0.016 -0.022 0.004 -0.031 -0.041 0.006
-0.012 -0.016 4.355 -0.001 -0.002 8.125 -0.002 -0.004
-0.016 -0.022 -0.001 4.348 -0.003 -0.002 8.113 -0.006
0.003 0.004 -0.002 -0.003 4.353 -0.004 -0.006 8.122
-0.022 -0.031 8.125 -0.002 -0.004 15.169 -0.004 -0.007
-0.030 -0.041 -0.002 8.113 -0.006 -0.004 15.148 -0.010
0.005 0.006 -0.004 -0.006 8.122 -0.007 -0.010 15.165
total augmentation occupancy for first ion, spin component: 1
7.929 -3.858 -0.864 -1.232 -2.248 0.346 0.365 0.880
-3.858 2.219 0.682 0.822 1.504 -0.242 -0.191 -0.532
-0.864 0.682 4.640 -1.049 0.197 -1.426 0.353 -0.021
-1.232 0.822 -1.049 2.279 0.137 0.354 -0.506 -0.045
-2.248 1.504 0.197 0.137 4.150 -0.025 -0.051 -1.249
0.346 -0.242 -1.426 0.354 -0.025 0.464 -0.117 -0.001
0.365 -0.191 0.353 -0.506 -0.051 -0.117 0.136 0.027
0.880 -0.532 -0.021 -0.045 -1.249 -0.001 0.027 0.406
total augmentation occupancy for first ion, spin component: 2
0.559 -0.359 0.027 -0.054 -0.004 -0.014 -0.019 -0.007
-0.359 0.304 0.044 0.272 0.087 0.001 -0.010 -0.005
0.027 0.044 0.133 0.105 0.054 -0.045 0.004 -0.007
-0.054 0.272 0.105 0.524 0.177 0.000 -0.049 -0.006
-0.004 0.087 0.054 0.177 0.157 -0.008 -0.006 -0.036
-0.014 0.001 -0.045 0.000 -0.008 0.016 -0.004 0.002
-0.019 -0.010 0.004 -0.049 -0.006 -0.004 0.008 -0.002
-0.007 -0.005 -0.007 -0.006 -0.036 0.002 -0.002 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 1110.54727 1864.33693 234.93775 285.73926 -467.18781 -194.03751
Hartree 1727.51991 2273.02293 1112.72041 189.50421 -359.58532 -176.46769
E(xc) -214.00328 -213.02582 -214.46806 0.50582 -0.15830 0.03962
Local -3397.09825 -4684.90116 -1939.12670 -470.82462 820.54011 377.13093
n-local -84.98141 -85.37864 -93.01366 0.22858 -3.88566 -0.48514
augment 12.58033 12.54068 15.77180 -0.01177 0.90810 -0.44698
Kinetic 842.85677 829.14641 879.46293 -7.41495 9.25876 -6.49685
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6345308 -3.3145201 -2.7713832 -2.2734659 -0.1101165 -0.7636136
in kB -0.2182340 -0.4425374 -0.3700206 -0.3035413 -0.0147022 -0.1019537
external PRESSURE = -0.3435973 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.178E+03 -.152E+02 -.551E+02 0.175E+03 0.179E+02 0.562E+02 0.256E+01 -.308E+01 -.107E+01 -.293E-04 0.676E-04 0.337E-04
-.108E+03 0.339E+02 0.983E+02 0.109E+03 -.364E+02 -.984E+02 -.169E+01 0.307E+01 0.241E+00 -.258E-04 -.176E-04 0.245E-04
-.109E+03 -.151E+03 0.266E+01 0.109E+03 0.151E+03 -.265E+01 0.278E-01 -.117E+01 -.574E+00 -.132E-04 -.149E-04 0.117E-04
0.113E+03 0.132E+03 -.993E+02 -.119E+03 -.134E+03 0.102E+03 0.647E+01 0.154E+01 -.254E+01 -.772E-04 0.211E-04 0.461E-04
-.591E+02 -.109E+03 0.555E+01 0.608E+02 0.114E+03 -.454E+01 -.205E+01 -.397E+01 -.401E+00 0.495E-05 0.601E-05 0.962E-04
0.131E+03 -.180E+03 -.209E+02 -.134E+03 0.187E+03 0.213E+02 0.263E+01 -.650E+01 -.268E+00 -.243E-04 -.100E-04 0.256E-04
0.163E+02 -.230E+01 0.739E+02 -.195E+02 0.194E+01 -.784E+02 0.360E+01 0.305E+00 0.419E+01 -.119E-04 0.784E-06 -.493E-06
-.496E+01 -.644E+02 0.337E+02 0.412E+01 0.681E+02 -.364E+02 0.974E+00 -.439E+01 0.289E+01 -.466E-06 0.321E-06 -.203E-05
-.494E+02 -.289E+02 -.468E+02 0.527E+02 0.298E+02 0.517E+02 -.321E+01 -.897E+00 -.476E+01 -.214E-05 -.320E-05 -.198E-05
0.977E+01 0.713E+02 -.428E+02 -.943E+01 -.767E+02 0.457E+02 -.145E+00 0.509E+01 -.289E+01 -.859E-05 -.580E-05 0.290E-05
0.277E+02 -.189E+02 -.697E+02 -.290E+02 0.230E+02 0.736E+02 0.116E+01 -.418E+01 -.369E+01 -.400E-05 0.141E-04 0.307E-06
0.664E+02 0.305E+02 0.300E+02 -.707E+02 -.305E+02 -.340E+02 0.436E+01 -.194E+00 0.381E+01 -.109E-04 0.204E-05 0.375E-05
-.601E+02 0.901E+01 0.327E+01 0.655E+02 -.107E+02 -.354E+01 -.510E+01 0.160E+01 0.242E+00 -.119E-04 -.133E-04 0.402E-05
0.619E+01 -.367E+02 0.548E+02 -.695E+01 0.392E+02 -.598E+02 0.776E+00 -.237E+01 0.473E+01 -.161E-04 0.559E-05 -.110E-04
0.398E+01 -.475E+02 -.430E+02 -.445E+01 0.505E+02 0.465E+02 0.544E+00 -.339E+01 -.382E+01 -.181E-04 -.991E-06 0.744E-05
0.827E+02 -.181E+02 0.385E+01 -.891E+02 0.180E+02 -.419E+01 0.586E+01 0.446E+00 0.466E+00 0.490E-04 -.474E-05 0.184E-05
0.170E+01 -.483E+02 -.661E+02 -.419E+00 0.505E+02 0.709E+02 -.170E+01 -.190E+01 -.488E+01 -.302E-05 -.136E-04 -.159E-04
0.569E+01 -.618E+02 0.460E+02 -.385E+01 0.652E+02 -.499E+02 -.219E+01 -.320E+01 0.402E+01 -.140E-04 -.132E-04 0.195E-04
-.202E+03 0.210E+03 0.297E+02 0.228E+03 -.235E+03 -.401E+02 -.258E+02 0.260E+02 0.102E+02 0.227E-06 0.285E-04 0.851E-04
0.136E+03 0.159E+03 -.161E+02 -.161E+03 -.194E+03 0.190E+02 0.247E+02 0.344E+02 -.283E+01 -.804E-04 -.469E-04 0.183E-04
0.141E+03 0.683E+02 0.657E+02 -.157E+03 -.997E+02 -.749E+02 0.165E+02 0.310E+02 0.927E+01 -.202E-03 0.231E-03 0.636E-04
-----------------------------------------------------------------------------------------------
-.283E+02 -.681E+02 -.124E+02 -.568E-13 -.114E-12 0.142E-13 0.283E+02 0.682E+02 0.124E+02 -.499E-03 0.233E-03 0.413E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23174 9.78802 10.54128 -0.729667 -0.319547 0.077391
6.80530 11.11371 9.29218 0.085637 0.547780 0.085443
7.24045 12.35105 9.64705 0.034895 -0.545561 -0.560893
4.72288 7.89322 11.37248 0.329414 -0.125135 -0.018883
24.53593 10.17164 9.72922 -0.359230 0.369133 0.609002
4.15633 11.42926 10.33182 -0.036309 0.446728 0.142851
6.09673 11.05578 8.45108 0.403188 -0.057041 -0.314188
7.03322 13.26609 9.03692 0.132821 -0.735876 0.261925
7.83705 12.51987 10.54219 0.042557 -0.006626 0.193022
4.75961 6.94500 11.90415 0.194385 -0.352134 0.048588
4.52315 8.70128 12.08649 -0.060165 -0.104800 0.253196
3.90335 7.91136 10.64670 0.068112 -0.182796 -0.145724
25.59182 9.84527 9.68032 0.347336 -0.081949 -0.029537
24.37962 10.66793 8.75090 0.010685 0.147155 -0.224224
24.42516 10.92499 10.56380 0.074051 -0.314248 -0.379991
3.07634 11.36157 10.25254 -0.504407 0.423279 0.122262
4.49521 11.81295 11.31350 -0.420430 0.367540 -0.117857
4.58193 12.06113 9.53513 -0.357083 0.255545 0.102947
6.02493 8.10549 10.71899 0.088992 0.769129 -0.167620
23.73869 9.07724 9.82970 -0.067278 -0.121454 0.010674
4.61406 10.11326 10.19456 0.722497 -0.379122 0.051618
-----------------------------------------------------------------------------------
total drift: -0.012638 0.025448 0.001605
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.3057902370 eV
energy without entropy= -110.2933114205 energy(sigma->0) = -110.30163063
d Force = 0.1516993E+00[-0.318E-02, 0.307E+00] d Energy = 0.1501424E+00 0.156E-02
d Force = 0.1827336E+02[ 0.182E+02, 0.184E+02] d Ewald = 0.1827841E+02-0.505E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.150142 1 .order -0.151699 -0.306580 0.003182
(g-gl).g = 0.623E+00 g.g = 0.606E+00 gl.gl = 0.754E+00
g(Force) = 0.606E+00 g(Stress)= 0.000E+00 ortho = 0.189E-02
gamma = 0.82688
trial = 0.50434
opt step = 0.49900 (harmonic = 0.49916) maximal distance =0.04024980
next E = -110.305807 (d E = -0.15016)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2012414E-04 (-0.4681074E-03)
number of electron 54.0000022 magnetization 1.7963903
augmentation part 2.3585347 magnetization 0.1772326
free energy = -0.110305805670E+03 energy without entropy= -0.110293657898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.3305136E-05 (-0.1284985E-04)
number of electron 54.0000022 magnetization 1.7962804
augmentation part 2.3591161 magnetization 0.1827957
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3577
0.3577
free energy = -0.110305802365E+03 energy without entropy= -0.110292744119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6367487E-05 (-0.1461684E-05)
number of electron 54.0000022 magnetization 1.7962804
augmentation part 2.3591161 magnetization 0.1827957
free energy = -0.110305808732E+03 energy without entropy= -0.110293084277E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6460 2 -59.4170 3 -59.5970 4 -59.7644 5 -59.4363
6 -59.8504 7 -42.6713 8 -42.5920 9 -42.7006 10 -42.1960
11 -42.2239 12 -42.0198 13 -42.2901 14 -42.1155 15 -41.2897
16 -42.3273 17 -42.2377 18 -42.1833 19 -80.8402 20 -79.9578
21 -80.8378
E-fermi : -4.7646 XC(G=0): -0.2782 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9884 1.00000
2 -25.1019 1.00000
3 -24.7265 1.00000
4 -19.4487 1.00000
5 -17.0930 1.00000
6 -16.9818 1.00000
7 -15.9052 1.00000
8 -15.0029 1.00000
9 -13.2298 1.00000
10 -12.0089 1.00000
11 -11.9238 1.00000
12 -11.5050 1.00000
13 -11.3719 1.00000
14 -10.9868 1.00000
15 -10.8361 1.00000
16 -10.5558 1.00000
17 -10.5308 1.00000
18 -10.3157 1.00000
19 -9.7596 1.00000
20 -9.1821 1.00000
21 -8.0744 1.00000
22 -7.7056 1.00000
23 -7.5276 1.00000
24 -7.3697 1.00000
25 -6.9128 1.00000
26 -6.7244 1.00000
27 -5.5990 1.00000
28 -4.8748 0.89694
29 -2.3935 -0.00000
30 -1.4039 -0.00000
31 -0.6322 -0.00000
32 -0.4943 -0.00000
33 -0.2437 -0.00000
34 -0.2359 -0.00000
35 -0.0342 -0.00000
36 0.1053 -0.00000
37 0.1474 -0.00000
38 0.2061 -0.00000
39 0.2577 -0.00000
40 0.3189 -0.00000
41 0.3323 -0.00000
42 0.3874 -0.00000
43 0.4217 -0.00000
44 0.4427 -0.00000
45 0.4502 -0.00000
46 0.5365 -0.00000
47 0.5447 -0.00000
48 0.5556 -0.00000
49 0.5709 0.00000
50 0.5990 0.00000
51 0.6357 0.00000
52 0.6637 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9229 1.00000
2 -24.9973 1.00000
3 -23.7948 1.00000
4 -19.3867 1.00000
5 -17.0739 1.00000
6 -16.9531 1.00000
7 -15.5619 1.00000
8 -14.9175 1.00000
9 -13.1022 1.00000
10 -11.9655 1.00000
11 -11.8413 1.00000
12 -11.4532 1.00000
13 -11.3099 1.00000
14 -10.7984 1.00000
15 -10.5039 1.00000
16 -10.4268 1.00000
17 -10.3061 1.00000
18 -10.2904 1.00000
19 -9.3159 1.00000
20 -9.0007 1.00000
21 -7.9859 1.00000
22 -7.6067 1.00000
23 -7.3940 1.00000
24 -7.2535 1.00000
25 -6.8371 1.00000
26 -5.1793 1.00625
27 -4.6518 0.09680
28 -3.4390 -0.00000
29 -2.3001 -0.00000
30 -1.1398 -0.00000
31 -0.5304 -0.00000
32 -0.4179 -0.00000
33 -0.1780 -0.00000
34 -0.1051 -0.00000
35 0.0016 -0.00000
36 0.1708 -0.00000
37 0.2233 -0.00000
38 0.2681 -0.00000
39 0.3110 -0.00000
40 0.3506 -0.00000
41 0.3773 -0.00000
42 0.4295 -0.00000
43 0.4441 -0.00000
44 0.4719 -0.00000
45 0.4861 -0.00000
46 0.5525 -0.00000
47 0.5874 0.00000
48 0.5900 0.00000
49 0.5972 0.00000
50 0.6211 0.00000
51 0.6560 0.00000
52 0.7083 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.757 27.572 -0.006 0.003 0.009 -0.011 0.005 0.017
27.572 38.484 -0.008 0.004 0.013 -0.015 0.007 0.024
-0.006 -0.008 4.375 0.004 -0.002 8.162 0.008 -0.004
0.003 0.004 0.004 4.379 0.001 0.008 8.171 0.002
0.009 0.013 -0.002 0.001 4.377 -0.004 0.002 8.166
-0.011 -0.015 8.162 0.008 -0.004 15.239 0.014 -0.007
0.005 0.007 0.008 8.171 0.002 0.014 15.254 0.004
0.017 0.024 -0.004 0.002 8.166 -0.007 0.004 15.246
pseudopotential strength for first ion, spin component: 2
19.697 27.489 -0.012 -0.016 0.003 -0.022 -0.030 0.005
27.489 38.369 -0.016 -0.022 0.004 -0.031 -0.041 0.006
-0.012 -0.016 4.355 -0.001 -0.002 8.125 -0.002 -0.004
-0.016 -0.022 -0.001 4.348 -0.003 -0.002 8.113 -0.006
0.003 0.004 -0.002 -0.003 4.353 -0.004 -0.006 8.122
-0.022 -0.031 8.125 -0.002 -0.004 15.169 -0.004 -0.007
-0.030 -0.041 -0.002 8.113 -0.006 -0.004 15.148 -0.010
0.005 0.006 -0.004 -0.006 8.122 -0.007 -0.010 15.165
total augmentation occupancy for first ion, spin component: 1
7.932 -3.860 -0.865 -1.233 -2.253 0.346 0.366 0.882
-3.860 2.220 0.682 0.822 1.507 -0.242 -0.191 -0.533
-0.865 0.682 4.641 -1.048 0.196 -1.427 0.353 -0.020
-1.233 0.822 -1.048 2.278 0.139 0.354 -0.506 -0.046
-2.253 1.507 0.196 0.139 4.153 -0.025 -0.051 -1.250
0.346 -0.242 -1.427 0.354 -0.025 0.464 -0.116 -0.001
0.366 -0.191 0.353 -0.506 -0.051 -0.116 0.136 0.027
0.882 -0.533 -0.020 -0.046 -1.250 -0.001 0.027 0.406
total augmentation occupancy for first ion, spin component: 2
0.559 -0.359 0.027 -0.053 -0.003 -0.014 -0.019 -0.007
-0.359 0.303 0.044 0.271 0.087 0.001 -0.010 -0.005
0.027 0.044 0.133 0.104 0.054 -0.045 0.004 -0.007
-0.053 0.271 0.104 0.524 0.177 0.000 -0.049 -0.006
-0.003 0.087 0.054 0.177 0.157 -0.008 -0.006 -0.036
-0.014 0.001 -0.045 0.000 -0.008 0.016 -0.004 0.002
-0.019 -0.010 0.004 -0.049 -0.006 -0.004 0.008 -0.002
-0.007 -0.005 -0.007 -0.006 -0.036 0.002 -0.002 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 1110.55204 1864.48293 234.97940 285.84186 -467.24486 -193.95662
Hartree 1727.54343 2273.16225 1112.73164 189.60522 -359.65240 -176.45073
E(xc) -214.00448 -213.02743 -214.46874 0.50603 -0.15839 0.03963
Local -3397.13661 -4685.18193 -1939.14756 -471.02245 820.68013 377.03538
n-local -84.98758 -85.38152 -93.02933 0.22959 -3.88484 -0.48212
augment 12.58216 12.54195 15.77311 -0.01265 0.90741 -0.44697
Kinetic 842.89053 829.17611 879.47052 -7.41944 9.25359 -6.50781
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6163597 -3.2834974 -2.7468075 -2.2718571 -0.0993555 -0.7692326
in kB -0.2158079 -0.4383954 -0.3667394 -0.3033265 -0.0132654 -0.1027039
external PRESSURE = -0.3403142 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.178E+03 -.152E+02 -.552E+02 0.175E+03 0.180E+02 0.563E+02 0.258E+01 -.307E+01 -.106E+01 0.440E-02 0.568E-03 0.515E-02
-.108E+03 0.339E+02 0.983E+02 0.109E+03 -.364E+02 -.984E+02 -.169E+01 0.306E+01 0.237E+00 0.327E-02 -.112E-01 0.297E-02
-.109E+03 -.151E+03 0.265E+01 0.109E+03 0.151E+03 -.263E+01 0.302E-01 -.117E+01 -.569E+00 0.431E-02 -.343E-02 0.360E-02
0.113E+03 0.132E+03 -.993E+02 -.119E+03 -.134E+03 0.102E+03 0.647E+01 0.154E+01 -.254E+01 0.700E-02 0.303E-02 -.701E-03
-.591E+02 -.109E+03 0.557E+01 0.608E+02 0.114E+03 -.456E+01 -.205E+01 -.397E+01 -.401E+00 0.848E-02 0.131E-01 -.187E-03
0.132E+03 -.180E+03 -.209E+02 -.134E+03 0.187E+03 0.213E+02 0.262E+01 -.651E+01 -.268E+00 -.546E-03 -.247E-02 0.228E-02
0.162E+02 -.228E+01 0.739E+02 -.194E+02 0.191E+01 -.784E+02 0.360E+01 0.308E+00 0.419E+01 0.133E-02 -.102E-02 0.980E-03
-.497E+01 -.644E+02 0.337E+02 0.413E+01 0.681E+02 -.364E+02 0.973E+00 -.439E+01 0.289E+01 0.337E-03 -.724E-03 0.374E-03
-.494E+02 -.289E+02 -.468E+02 0.527E+02 0.298E+02 0.517E+02 -.321E+01 -.895E+00 -.476E+01 -.486E-03 -.129E-02 0.155E-05
0.978E+01 0.713E+02 -.428E+02 -.944E+01 -.767E+02 0.457E+02 -.144E+00 0.509E+01 -.289E+01 0.107E-02 0.845E-03 -.396E-03
0.277E+02 -.189E+02 -.697E+02 -.290E+02 0.230E+02 0.736E+02 0.116E+01 -.418E+01 -.369E+01 0.154E-02 0.656E-03 -.366E-03
0.664E+02 0.305E+02 0.300E+02 -.707E+02 -.305E+02 -.340E+02 0.436E+01 -.193E+00 0.381E+01 0.135E-02 0.411E-03 0.230E-03
-.601E+02 0.901E+01 0.327E+01 0.655E+02 -.107E+02 -.354E+01 -.510E+01 0.160E+01 0.242E+00 0.312E-02 0.793E-03 -.226E-03
0.619E+01 -.367E+02 0.548E+02 -.696E+01 0.392E+02 -.598E+02 0.777E+00 -.237E+01 0.473E+01 0.730E-03 0.234E-02 -.206E-02
0.398E+01 -.475E+02 -.431E+02 -.445E+01 0.505E+02 0.465E+02 0.545E+00 -.340E+01 -.382E+01 0.578E-03 0.307E-02 0.207E-02
0.827E+02 -.181E+02 0.385E+01 -.891E+02 0.180E+02 -.419E+01 0.586E+01 0.445E+00 0.466E+00 0.924E-03 -.373E-04 0.428E-03
0.170E+01 -.483E+02 -.661E+02 -.423E+00 0.505E+02 0.709E+02 -.170E+01 -.190E+01 -.489E+01 0.429E-03 -.337E-03 0.434E-03
0.570E+01 -.618E+02 0.460E+02 -.386E+01 0.652E+02 -.499E+02 -.220E+01 -.320E+01 0.402E+01 -.256E-03 0.264E-04 0.516E-03
-.202E+03 0.210E+03 0.297E+02 0.228E+03 -.235E+03 -.402E+02 -.258E+02 0.260E+02 0.102E+02 0.558E-02 0.928E-02 0.963E-02
0.136E+03 0.159E+03 -.161E+02 -.160E+03 -.194E+03 0.190E+02 0.247E+02 0.343E+02 -.283E+01 0.481E-02 0.375E-02 -.830E-03
0.141E+03 0.683E+02 0.657E+02 -.157E+03 -.997E+02 -.749E+02 0.165E+02 0.310E+02 0.928E+01 -.143E-01 0.103E-01 0.781E-02
-----------------------------------------------------------------------------------------------
-.284E+02 -.681E+02 -.124E+02 0.568E-13 0.853E-13 -.142E-13 0.283E+02 0.681E+02 0.124E+02 0.336E-01 0.276E-01 0.317E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23186 9.78794 10.54165 -0.723649 -0.319991 0.072086
6.80486 11.11423 9.29248 0.079707 0.529519 0.076399
7.24014 12.35116 9.64701 0.044641 -0.530520 -0.550610
4.72280 7.89332 11.37242 0.328063 -0.124890 -0.018658
24.53605 10.17180 9.72921 -0.364382 0.353870 0.604644
4.15658 11.42913 10.33176 -0.039247 0.437890 0.141053
6.09649 11.05573 8.45100 0.406015 -0.056332 -0.308165
7.03318 13.26619 9.03691 0.132015 -0.734094 0.261107
7.83712 12.51976 10.54213 0.038995 -0.005985 0.189098
4.75937 6.94517 11.90417 0.195175 -0.353046 0.049017
4.52321 8.70143 12.08641 -0.060763 -0.105047 0.253090
3.90315 7.91141 10.64675 0.068960 -0.182188 -0.145876
25.59191 9.84530 9.68039 0.345134 -0.081177 -0.029274
24.37957 10.66801 8.75091 0.010597 0.146927 -0.223209
24.42517 10.92485 10.56365 0.073473 -0.310463 -0.376090
3.07655 11.36158 10.25249 -0.502943 0.420933 0.122179
4.49538 11.81258 11.31331 -0.418739 0.370288 -0.112886
4.58211 12.06089 9.53519 -0.355254 0.257949 0.099818
6.02487 8.10549 10.71886 0.089756 0.766065 -0.165587
23.73852 9.07711 9.82978 -0.058619 -0.109271 0.009622
4.61462 10.11302 10.19450 0.711063 -0.370436 0.052242
-----------------------------------------------------------------------------------
total drift: -0.010981 0.024107 0.001641
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.3058087324 eV
energy without entropy= -110.2930842768 energy(sigma->0) = -110.30156725
d Force = 0.1768708E-04[ 0.169E-05, 0.337E-04] d Energy = 0.1849541E-04-0.808E-06
d Force =-0.1924107E+00[-0.192E+00,-0.192E+00] d Ewald =-0.1924107E+00 0.549E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9701892E-01 (-0.1177245E+01)
number of electron 54.0000043 magnetization 1.7839977
augmentation part 2.3762560 magnetization 0.3274300
free energy = -0.110402821288E+03 energy without entropy= -0.110370249120E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2921017E-01 (-0.3316139E-01)
number of electron 54.0000045 magnetization 1.7884119
augmentation part 2.3489472 magnetization 0.0406929
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3932
0.3932
free energy = -0.110373611117E+03 energy without entropy= -0.110392460101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3013961E-01 (-0.4527946E-02)
number of electron 54.0000045 magnetization 1.7950592
augmentation part 2.3523978 magnetization 0.0471297
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5651
0.5651 0.5651
free energy = -0.110403750727E+03 energy without entropy= -0.110408094137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1051154E-01 (-0.3241920E-02)
number of electron 54.0000041 magnetization 1.7881062
augmentation part 2.3922029 magnetization 0.5275536
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
1.0847 0.3633 0.3633
free energy = -0.110414262272E+03 energy without entropy= -0.110367944129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1670239E-01 (-0.1650084E-02)
number of electron 54.0000044 magnetization 1.7871367
augmentation part 2.3624340 magnetization 0.1750188
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8586
1.8725 0.8515 0.3552 0.3552
free energy = -0.110397559879E+03 energy without entropy= -0.110383001203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1089908E-01 (-0.2626380E-03)
number of electron 54.0000044 magnetization 1.7865008
augmentation part 2.3633833 magnetization 0.1728925
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
2.1824 0.3559 0.3559 0.9635 0.7307
free energy = -0.110408458959E+03 energy without entropy= -0.110393753335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1462211E-02 (-0.4873149E-04)
number of electron 54.0000043 magnetization 1.7854478
augmentation part 2.3653190 magnetization 0.1947672
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9375
2.3068 0.9575 0.9575 0.3539 0.3539 0.6952
free energy = -0.110409921169E+03 energy without entropy= -0.110392097197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1948112E-03 (-0.1025679E-04)
number of electron 54.0000044 magnetization 1.7846859
augmentation part 2.3639446 magnetization 0.1805470
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9448
2.3419 1.0777 1.0777 0.3540 0.3540 0.7040 0.7040
free energy = -0.110410115980E+03 energy without entropy= -0.110394090851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2970701E-03 (-0.4304010E-05)
number of electron 54.0000044 magnetization 1.7844348
augmentation part 2.3637543 magnetization 0.1772461
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9072
2.3308 1.0895 1.0895 0.3540 0.3540 0.7128 0.7128 0.6145
free energy = -0.110410413051E+03 energy without entropy= -0.110394767535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1309010E-03 (-0.9025558E-06)
number of electron 54.0000044 magnetization 1.7839235
augmentation part 2.3638974 magnetization 0.1780667
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0430
2.3008 1.5635 1.5635 0.3540 0.3540 0.9369 0.9369 0.7309 0.6466
free energy = -0.110410543952E+03 energy without entropy= -0.110394712978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2222404E-03 (-0.1852883E-05)
number of electron 54.0000043 magnetization 1.7824268
augmentation part 2.3640298 magnetization 0.1778321
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
2.3370 2.2394 2.2394 0.3540 0.3540 0.9796 0.9796 0.8659 0.7564 0.6236
free energy = -0.110410766192E+03 energy without entropy= -0.110394767075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4320725E-03 (-0.4064756E-05)
number of electron 54.0000043 magnetization 1.7825224
augmentation part 2.3640913 magnetization 0.1779164
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
2.4180 1.9412 1.9412 1.4031 1.1704 0.3540 0.3540 0.8261 0.8261 0.6876
0.6271
free energy = -0.110411198264E+03 energy without entropy= -0.110395183812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.1982354E-04 (-0.3103616E-05)
number of electron 54.0000043 magnetization 1.7824975
augmentation part 2.3640423 magnetization 0.1773156
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
2.4653 1.8475 1.8475 1.6452 0.3540 0.3540 1.0947 0.9498 0.9498 0.7243
0.7243 0.6151
free energy = -0.110411178441E+03 energy without entropy= -0.110395242124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5808204E-05 (-0.4193943E-06)
number of electron 54.0000043 magnetization 1.7824975
augmentation part 2.3640423 magnetization 0.1773156
free energy = -0.110411184249E+03 energy without entropy= -0.110395235632E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6272 2 -59.4053 3 -59.5994 4 -59.8530 5 -59.4287
6 -59.9559 7 -42.7310 8 -42.6732 9 -42.6200 10 -42.2034
11 -42.2162 12 -42.0311 13 -42.0941 14 -41.9442 15 -41.3914
16 -42.3164 17 -42.2918 18 -42.2324 19 -80.9398 20 -79.8620
21 -80.9137
E-fermi : -4.6662 XC(G=0): -0.2706 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0318 1.00000
2 -25.2112 1.00000
3 -24.7852 1.00000
4 -19.4928 1.00000
5 -17.1697 1.00000
6 -17.0346 1.00000
7 -15.7807 1.00000
8 -15.0078 1.00000
9 -13.2672 1.00000
10 -12.0556 1.00000
11 -11.9335 1.00000
12 -11.5635 1.00000
13 -11.4064 1.00000
14 -10.8847 1.00000
15 -10.8715 1.00000
16 -10.5889 1.00000
17 -10.5870 1.00000
18 -10.3774 1.00000
19 -9.7366 1.00000
20 -9.1652 1.00000
21 -8.1309 1.00000
22 -7.7938 1.00000
23 -7.6155 1.00000
24 -7.4357 1.00000
25 -7.0337 1.00000
26 -6.5187 1.00000
27 -5.5253 1.00000
28 -4.7733 0.88896
29 -2.3595 -0.00000
30 -1.3637 -0.00000
31 -0.6507 -0.00000
32 -0.5332 -0.00000
33 -0.2502 -0.00000
34 -0.2264 -0.00000
35 -0.0801 -0.00000
36 0.0733 -0.00000
37 0.1210 -0.00000
38 0.1671 -0.00000
39 0.2281 -0.00000
40 0.2723 -0.00000
41 0.2890 -0.00000
42 0.3578 -0.00000
43 0.4000 -0.00000
44 0.4099 -0.00000
45 0.4188 -0.00000
46 0.4758 -0.00000
47 0.4909 -0.00000
48 0.5103 -0.00000
49 0.5556 -0.00000
50 0.5701 -0.00000
51 0.5989 -0.00000
52 0.6155 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9632 1.00000
2 -25.1163 1.00000
3 -23.9004 1.00000
4 -19.4321 1.00000
5 -17.1511 1.00000
6 -17.0064 1.00000
7 -15.4398 1.00000
8 -14.9257 1.00000
9 -13.1454 1.00000
10 -12.0098 1.00000
11 -11.8501 1.00000
12 -11.5171 1.00000
13 -11.3466 1.00000
14 -10.8461 1.00000
15 -10.5361 1.00000
16 -10.4806 1.00000
17 -10.3528 1.00000
18 -10.1654 1.00000
19 -9.2988 1.00000
20 -8.9911 1.00000
21 -8.0520 1.00000
22 -7.6937 1.00000
23 -7.4621 1.00000
24 -7.3451 1.00000
25 -6.9629 1.00000
26 -5.1125 1.00352
27 -4.5577 0.10752
28 -3.3200 -0.00000
29 -2.2736 -0.00000
30 -1.1192 -0.00000
31 -0.5493 -0.00000
32 -0.4383 -0.00000
33 -0.1531 -0.00000
34 -0.0821 -0.00000
35 -0.0108 -0.00000
36 0.1989 -0.00000
37 0.2466 -0.00000
38 0.2917 -0.00000
39 0.3627 -0.00000
40 0.3811 -0.00000
41 0.4002 -0.00000
42 0.4695 -0.00000
43 0.4817 -0.00000
44 0.5180 -0.00000
45 0.5459 -0.00000
46 0.6015 -0.00000
47 0.6367 -0.00000
48 0.6473 -0.00000
49 0.6546 -0.00000
50 0.6907 0.00000
51 0.7085 0.00000
52 0.7580 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.758 27.573 -0.006 0.002 0.008 -0.012 0.004 0.015
27.573 38.486 -0.009 0.003 0.011 -0.017 0.005 0.021
-0.006 -0.009 4.376 0.004 -0.002 8.165 0.007 -0.004
0.002 0.003 0.004 4.380 0.001 0.007 8.172 0.003
0.008 0.011 -0.002 0.001 4.378 -0.004 0.003 8.168
-0.012 -0.017 8.165 0.007 -0.004 15.244 0.013 -0.007
0.004 0.005 0.007 8.172 0.003 0.013 15.257 0.005
0.015 0.021 -0.004 0.003 8.168 -0.007 0.005 15.249
pseudopotential strength for first ion, spin component: 2
19.699 27.492 -0.013 -0.017 0.002 -0.024 -0.031 0.003
27.492 38.373 -0.017 -0.023 0.002 -0.033 -0.044 0.004
-0.013 -0.017 4.356 -0.001 -0.002 8.128 -0.003 -0.004
-0.017 -0.023 -0.001 4.349 -0.003 -0.003 8.115 -0.005
0.002 0.002 -0.002 -0.003 4.355 -0.004 -0.005 8.126
-0.024 -0.033 8.128 -0.003 -0.004 15.175 -0.005 -0.007
-0.031 -0.044 -0.003 8.115 -0.005 -0.005 15.152 -0.010
0.003 0.004 -0.004 -0.005 8.126 -0.007 -0.010 15.170
total augmentation occupancy for first ion, spin component: 1
8.326 -4.099 -1.087 -1.158 -2.381 0.430 0.337 0.933
-4.099 2.356 0.816 0.773 1.581 -0.290 -0.175 -0.564
-1.087 0.816 4.894 -1.079 0.143 -1.522 0.369 -0.000
-1.158 0.773 -1.079 2.308 0.125 0.370 -0.517 -0.043
-2.381 1.581 0.143 0.125 4.359 -0.005 -0.048 -1.327
0.430 -0.290 -1.522 0.370 -0.005 0.500 -0.123 -0.008
0.337 -0.175 0.369 -0.517 -0.048 -0.123 0.140 0.027
0.933 -0.564 -0.000 -0.043 -1.327 -0.008 0.027 0.435
total augmentation occupancy for first ion, spin component: 2
0.559 -0.362 0.020 -0.049 -0.007 -0.013 -0.022 -0.007
-0.362 0.307 0.052 0.262 0.088 -0.000 -0.006 -0.004
0.020 0.052 0.139 0.112 0.057 -0.045 0.004 -0.007
-0.049 0.262 0.112 0.506 0.172 -0.000 -0.046 -0.005
-0.007 0.088 0.057 0.172 0.156 -0.008 -0.005 -0.037
-0.013 -0.000 -0.045 -0.000 -0.008 0.016 -0.004 0.001
-0.022 -0.006 0.004 -0.046 -0.005 -0.004 0.008 -0.002
-0.007 -0.004 -0.007 -0.005 -0.037 0.001 -0.002 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 1106.33807 1866.27918 233.36493 282.96140 -463.92488 -198.01522
Hartree 1727.69330 2267.90519 1112.39601 185.24986 -357.87785 -178.20255
E(xc) -214.03383 -213.02204 -214.45346 0.51224 -0.15002 0.03730
Local -3394.29914 -4680.51935 -1937.53337 -462.87652 816.09330 382.44075
n-local -84.73731 -85.03565 -93.05265 0.10663 -3.85124 -0.56392
augment 12.69781 12.56242 15.82302 -0.03790 0.86828 -0.41557
Kinetic 843.37395 828.14645 879.39542 -7.56263 8.75828 -5.80162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0230084 -2.7396434 -3.1159615 -1.6469214 -0.0841245 -0.5208163
in kB -0.2701015 -0.3657829 -0.4160269 -0.2198883 -0.0112319 -0.0695367
external PRESSURE = -0.3506371 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.176E+03 -.189E+02 -.507E+02 0.173E+03 0.213E+02 0.521E+02 0.317E+01 -.231E+01 -.126E+01 -.576E-02 -.290E-02 -.287E-02
-.108E+03 0.371E+02 0.979E+02 0.110E+03 -.400E+02 -.979E+02 -.184E+01 0.310E+01 0.265E+00 -.493E-02 0.268E-03 -.238E-02
-.111E+03 -.149E+03 0.228E+01 0.111E+03 0.150E+03 -.192E+01 0.145E+00 -.104E+01 -.334E+00 -.441E-02 0.244E-02 -.128E-02
0.112E+03 0.134E+03 -.999E+02 -.118E+03 -.136E+03 0.103E+03 0.645E+01 0.169E+01 -.259E+01 -.401E-02 -.444E-02 -.997E-03
-.600E+02 -.114E+03 0.394E+01 0.619E+02 0.118E+03 -.321E+01 -.153E+01 -.410E+01 -.101E+01 -.562E-03 -.395E-02 0.282E-02
0.129E+03 -.177E+03 -.208E+02 -.132E+03 0.184E+03 0.212E+02 0.258E+01 -.656E+01 -.374E+00 -.444E-02 0.902E-03 -.101E-02
0.169E+02 -.263E+01 0.736E+02 -.203E+02 0.231E+01 -.784E+02 0.369E+01 0.229E+00 0.423E+01 -.133E-02 -.208E-03 -.458E-03
-.443E+01 -.652E+02 0.335E+02 0.346E+01 0.693E+02 -.364E+02 0.107E+01 -.455E+01 0.290E+01 -.106E-02 0.622E-03 -.166E-03
-.480E+02 -.296E+02 -.470E+02 0.509E+02 0.305E+02 0.517E+02 -.300E+01 -.101E+01 -.470E+01 -.802E-03 0.807E-03 -.184E-03
0.918E+01 0.711E+02 -.421E+02 -.881E+01 -.763E+02 0.448E+02 -.156E+00 0.502E+01 -.281E+01 -.429E-03 -.732E-03 -.375E-03
0.282E+02 -.183E+02 -.694E+02 -.294E+02 0.221E+02 0.732E+02 0.122E+01 -.408E+01 -.365E+01 -.107E-02 -.982E-03 -.285E-03
0.659E+02 0.308E+02 0.302E+02 -.700E+02 -.308E+02 -.339E+02 0.427E+01 -.198E+00 0.378E+01 -.327E-03 -.657E-03 -.280E-03
-.593E+02 0.870E+01 0.394E+01 0.640E+02 -.101E+02 -.423E+01 -.479E+01 0.151E+01 0.326E+00 -.953E-03 -.592E-04 0.488E-03
0.535E+01 -.361E+02 0.545E+02 -.596E+01 0.384E+02 -.589E+02 0.647E+00 -.220E+01 0.455E+01 -.185E-04 -.545E-03 0.113E-02
0.344E+01 -.483E+02 -.433E+02 -.395E+01 0.518E+02 0.472E+02 0.474E+00 -.359E+01 -.393E+01 -.113E-03 -.601E-03 -.787E-04
0.818E+02 -.175E+02 0.373E+01 -.877E+02 0.175E+02 -.405E+01 0.572E+01 0.474E+00 0.452E+00 -.426E-03 0.190E-03 -.659E-04
0.176E+01 -.483E+02 -.653E+02 -.493E+00 0.505E+02 0.700E+02 -.166E+01 -.195E+01 -.485E+01 -.138E-02 0.513E-03 -.347E-03
0.550E+01 -.613E+02 0.458E+02 -.372E+01 0.646E+02 -.496E+02 -.214E+01 -.317E+01 0.400E+01 -.115E-02 0.309E-03 -.520E-04
-.203E+03 0.209E+03 0.278E+02 0.229E+03 -.234E+03 -.377E+02 -.262E+02 0.259E+02 0.976E+01 -.681E-02 -.106E-01 -.395E-02
0.136E+03 0.163E+03 -.145E+02 -.162E+03 -.199E+03 0.168E+02 0.248E+02 0.356E+02 -.211E+01 0.538E-03 0.242E-02 0.203E-02
0.144E+03 0.635E+02 0.645E+02 -.161E+03 -.936E+02 -.733E+02 0.174E+02 0.302E+02 0.887E+01 -.833E-02 -.217E-02 -.349E-02
-----------------------------------------------------------------------------------------------
-.303E+02 -.689E+02 -.115E+02 0.142E-12 -.711E-13 0.000E+00 0.303E+02 0.690E+02 0.115E+02 -.478E-01 -.194E-01 -.118E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.20816 9.78406 10.52516 -0.233086 0.167136 0.195700
6.82839 11.10066 9.27945 -0.084192 0.238498 0.270096
7.25684 12.33296 9.63567 0.256373 -0.364325 0.030863
4.73442 7.88542 11.37476 0.095063 -0.129991 0.058487
24.52108 10.17235 9.74429 0.448845 0.350960 -0.277913
4.14310 11.44618 10.33780 -0.168826 0.181320 0.007789
6.11866 11.05684 8.44752 0.271133 -0.088077 -0.533715
7.03872 13.24346 9.04397 0.102538 -0.476389 -0.000220
7.83457 12.52473 10.54950 -0.061090 -0.150066 -0.051478
4.77602 6.92839 11.90408 0.214965 -0.148907 -0.083059
4.51886 8.69118 12.09657 0.004772 -0.241887 0.127958
3.91473 7.90428 10.64073 0.177219 -0.215071 -0.001031
25.59560 9.84200 9.67612 -0.065435 0.104813 0.034802
24.38242 10.66768 8.74491 0.044550 0.051149 0.125220
24.42663 10.92411 10.56188 -0.035855 -0.079860 -0.042662
3.05379 11.37110 10.25817 -0.161379 0.429856 0.135240
4.47711 11.84003 11.31997 -0.387964 0.226086 -0.198916
4.56488 12.07945 9.53443 -0.364592 0.123430 0.191512
6.03014 8.12406 10.72123 0.018580 0.303096 -0.140275
23.74571 9.08088 9.82591 -0.390774 -0.425768 0.150582
4.60369 10.11627 10.19886 0.319154 0.143995 0.001021
-----------------------------------------------------------------------------------
total drift: -0.006959 0.020553 0.003082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.4111842491 eV
energy without entropy= -110.3952356318 energy(sigma->0) = -110.40586804
d Force = 0.1061466E+00[ 0.571E-01, 0.155E+00] d Energy = 0.1053755E+00 0.771E-03
d Force = 0.4033003E+01[ 0.411E+01, 0.395E+01] d Ewald = 0.4032063E+01 0.940E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.105376 1 .order -0.106147 -0.155215 -0.057078
(g-gl).g = 0.322E+00 g.g = 0.309E+00 gl.gl = 0.606E+00
g(Force) = 0.309E+00 g(Stress)= 0.000E+00 ortho =-0.316E-03
gamma = 0.53175
trial = 0.50327
opt step = 0.82035 (harmonic = 0.79598) maximal distance =0.04474814
next E = -110.428972 (d E = -0.12316)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1298967E-01 (-0.4669860E+00)
number of electron 54.0000041 magnetization 1.7743959
augmentation part 2.3751275 magnetization 0.2700371
free energy = -0.110424168110E+03 energy without entropy= -0.110395725834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1213263E-01 (-0.1298817E-01)
number of electron 54.0000043 magnetization 1.7776080
augmentation part 2.3560668 magnetization 0.0687172
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3795
0.3795
free energy = -0.110412035476E+03 energy without entropy= -0.110415278299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1093237E-01 (-0.1908727E-02)
number of electron 54.0000042 magnetization 1.7810921
augmentation part 2.3614958 magnetization 0.1114081
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6288
0.6288 0.6288
free energy = -0.110422967843E+03 energy without entropy= -0.110414180586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6110382E-02 (-0.1256274E-02)
number of electron 54.0000040 magnetization 1.7763787
augmentation part 2.3862779 magnetization 0.4147865
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
1.1377 0.3707 0.3707
free energy = -0.110429078226E+03 energy without entropy= -0.110388802228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9640833E-02 (-0.7146936E-03)
number of electron 54.0000042 magnetization 1.7752755
augmentation part 2.3661841 magnetization 0.1732423
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8671
1.9087 0.8368 0.3616 0.3616
free energy = -0.110419437393E+03 energy without entropy= -0.110402306102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6313603E-02 (-0.1105280E-03)
number of electron 54.0000042 magnetization 1.7745418
augmentation part 2.3665962 magnetization 0.1678419
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9263
2.1931 0.3620 0.3620 0.9648 0.7498
free energy = -0.110425750995E+03 energy without entropy= -0.110409069905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8219181E-03 (-0.2091502E-04)
number of electron 54.0000042 magnetization 1.7737720
augmentation part 2.3677198 magnetization 0.1806019
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9365
2.2972 0.9540 0.9540 0.3610 0.3610 0.6917
free energy = -0.110426572913E+03 energy without entropy= -0.110408130612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1844021E-03 (-0.4365437E-05)
number of electron 54.0000042 magnetization 1.7733720
augmentation part 2.3671851 magnetization 0.1754166
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8891
2.2956 0.9584 0.9584 0.3609 0.3609 0.6448 0.6448
free energy = -0.110426757315E+03 energy without entropy= -0.110408939797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1382152E-03 (-0.1768043E-05)
number of electron 54.0000042 magnetization 1.7733165
augmentation part 2.3672362 magnetization 0.1755229
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8056
2.2888 0.9292 0.9292 0.6388 0.3607 0.3607 0.4687 0.4687
free energy = -0.110426895531E+03 energy without entropy= -0.110409049647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1564194E-04 (-0.1558006E-06)
number of electron 54.0000042 magnetization 1.7726417
augmentation part 2.3672567 magnetization 0.1750224
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
2.2786 1.6945 1.6945 0.3609 0.3609 0.9356 0.9356 0.7050 0.6358
free energy = -0.110426911173E+03 energy without entropy= -0.110409043073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2043190E-03 (-0.3281334E-05)
number of electron 54.0000042 magnetization 1.7714507
augmentation part 2.3673025 magnetization 0.1743213
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
2.2910 2.2910 2.3173 0.3609 0.3609 0.9312 0.9312 0.7722 0.6726 0.5252
free energy = -0.110427115492E+03 energy without entropy= -0.110409186949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2862889E-03 (-0.3516271E-05)
number of electron 54.0000042 magnetization 1.7712391
augmentation part 2.3673265 magnetization 0.1737725
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
2.3778 1.9856 1.9856 1.2406 1.2406 0.3609 0.3609 0.8019 0.8019 0.6502
0.6345
free energy = -0.110427401780E+03 energy without entropy= -0.110409506668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6662727E-04 (-0.3051349E-05)
number of electron 54.0000042 magnetization 1.7711267
augmentation part 2.3673348 magnetization 0.1735635
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
2.4677 1.9507 1.9507 1.6461 0.3609 0.3609 1.1081 0.9213 0.9213 0.6889
0.6889 0.6129
free energy = -0.110427468408E+03 energy without entropy= -0.110409581486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2235639E-04 (-0.5430499E-06)
number of electron 54.0000042 magnetization 1.7707648
augmentation part 2.3673350 magnetization 0.1732261
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
2.5118 2.0319 2.0319 1.6437 1.1299 1.0363 1.0363 0.3609 0.3609 0.7185
0.7185 0.6273 0.6273
free energy = -0.110427490764E+03 energy without entropy= -0.110409601002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7674127E-04 (-0.5595133E-06)
number of electron 54.0000042 magnetization 1.7699832
augmentation part 2.3673471 magnetization 0.1725483
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1820
2.6431 2.0683 2.0683 1.7912 1.5251 0.3609 0.3609 1.0445 1.0445 0.8183
0.8183 0.7428 0.6307 0.6307
free energy = -0.110427567505E+03 energy without entropy= -0.110409663025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 16) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1526021E-03 (-0.3592128E-06)
number of electron 54.0000042 magnetization 1.7692279
augmentation part 2.3673922 magnetization 0.1720705
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
3.0516 2.0786 2.0786 2.2993 1.3948 1.1429 1.1429 0.3609 0.3609 1.0791
0.7970 0.7970 0.6540 0.6540 0.6157
free energy = -0.110427720107E+03 energy without entropy= -0.110409777564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 17) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1186722E-03 (-0.3002102E-06)
number of electron 54.0000042 magnetization 1.7686784
augmentation part 2.3673930 magnetization 0.1713773
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
3.7575 2.0779 2.0779 2.4050 1.4013 1.4013 1.1140 1.1140 0.3609 0.3609
0.8501 0.8501 0.6785 0.6785 0.6325 0.6325
free energy = -0.110427838780E+03 energy without entropy= -0.110409913727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6967835E-04 (-0.1415769E-06)
number of electron 54.0000042 magnetization 1.7681778
augmentation part 2.3673746 magnetization 0.1706692
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3492
4.8156 2.0745 2.0745 2.4710 1.6954 1.5651 1.1511 1.1511 0.3609 0.3609
0.9420 0.8199 0.8199 0.6847 0.6847 0.6417 0.6231
free energy = -0.110427908458E+03 energy without entropy= -0.110410009202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5358135E-04 (-0.1102935E-06)
number of electron 54.0000042 magnetization 1.7678669
augmentation part 2.3673666 magnetization 0.1702805
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
5.7863 2.0751 2.0751 2.5746 1.9793 1.4975 1.2173 1.2173 0.3609 0.3609
0.9592 0.8895 0.8895 0.7143 0.7143 0.6132 0.6541 0.6541
free energy = -0.110427962039E+03 energy without entropy= -0.110410071772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2844061E-04 (-0.4514366E-07)
number of electron 54.0000042 magnetization 1.7676359
augmentation part 2.3673758 magnetization 0.1701237
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
6.5615 2.6050 2.0766 2.0766 1.9626 1.7905 1.1495 1.1495 0.3609 0.3609
1.0900 1.0900 0.8338 0.7959 0.7959 0.6652 0.6652 0.6166 0.6166
free energy = -0.110427990480E+03 energy without entropy= -0.110410090812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1795869E-04 (-0.2316179E-07)
number of electron 54.0000042 magnetization 1.7673863
augmentation part 2.3673769 magnetization 0.1698501
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
7.3189 2.0754 2.0754 2.5721 2.4091 1.9181 1.1967 1.1967 1.2792 0.3609
0.3609 0.9949 0.8823 0.8823 0.8480 0.7092 0.6808 0.6808 0.6169 0.6169
free energy = -0.110428008439E+03 energy without entropy= -0.110410111496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 22) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1695093E-04 (-0.1847451E-07)
number of electron 54.0000042 magnetization 1.7671862
augmentation part 2.3673771 magnetization 0.1696481
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
7.7214 3.0399 2.0756 2.0756 2.5832 1.7446 1.7446 1.1720 1.1720 0.3609
0.3609 1.0320 1.0320 0.8725 0.8231 0.8231 0.6648 0.6648 0.6748 0.6154
0.6154
free energy = -0.110428025390E+03 energy without entropy= -0.110410128677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 23) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1172354E-04 (-0.1000913E-07)
number of electron 54.0000042 magnetization 1.7670363
augmentation part 2.3673758 magnetization 0.1695083
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
8.0348 3.8304 2.0757 2.0757 2.5447 1.8364 1.8364 1.1737 1.1737 1.1338
1.1338 0.3609 0.3609 0.8551 0.8551 0.8432 0.8432 0.6686 0.6686 0.6539
0.6146 0.6146
free energy = -0.110428037113E+03 energy without entropy= -0.110410139343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 24) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7356564E-05 (-0.4569096E-08)
number of electron 54.0000042 magnetization 1.7670363
augmentation part 2.3673758 magnetization 0.1695083
free energy = -0.110428044470E+03 energy without entropy= -0.110410146409E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6177 2 -59.3985 3 -59.5998 4 -59.9139 5 -59.4277
6 -60.0267 7 -42.7685 8 -42.7248 9 -42.5638 10 -42.2142
11 -42.2163 12 -42.0448 13 -41.9802 14 -41.8334 15 -41.4615
16 -42.3149 17 -42.3287 18 -42.2678 19 -81.0058 20 -79.8050
21 -80.9666
E-fermi : -4.6027 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 -26.0723 1.00000
2 -25.2768 1.00000
3 -24.8258 1.00000
4 -19.5203 1.00000
5 -17.2207 1.00000
6 -17.0730 1.00000
7 -15.7057 1.00000
8 -15.0095 1.00000
9 -13.2938 1.00000
10 -12.0906 1.00000
11 -11.9390 1.00000
12 -11.6078 1.00000
13 -11.4250 1.00000
14 -10.9179 1.00000
15 -10.8041 1.00000
16 -10.6207 1.00000
17 -10.6094 1.00000
18 -10.4195 1.00000
19 -9.7222 1.00000
20 -9.1546 1.00000
21 -8.1697 1.00000
22 -7.8501 1.00000
23 -7.6769 1.00000
24 -7.4707 1.00000
25 -7.1137 1.00000
26 -6.3919 1.00000
27 -5.4797 1.00000
28 -4.7076 0.88316
29 -2.3422 -0.00000
30 -1.3381 -0.00000
31 -0.6553 -0.00000
32 -0.5415 -0.00000
33 -0.2617 -0.00000
34 -0.2475 -0.00000
35 -0.0718 -0.00000
36 0.0889 -0.00000
37 0.1116 -0.00000
38 0.1785 -0.00000
39 0.2396 -0.00000
40 0.2903 -0.00000
41 0.3031 -0.00000
42 0.3661 -0.00000
43 0.4031 -0.00000
44 0.4305 -0.00000
45 0.4359 -0.00000
46 0.5143 -0.00000
47 0.5275 -0.00000
48 0.5406 -0.00000
49 0.5479 -0.00000
50 0.5705 -0.00000
51 0.6137 -0.00000
52 0.6393 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0016 1.00000
2 -25.1876 1.00000
3 -23.9697 1.00000
4 -19.4602 1.00000
5 -17.2025 1.00000
6 -17.0451 1.00000
7 -15.3670 1.00000
8 -14.9292 1.00000
9 -13.1759 1.00000
10 -12.0437 1.00000
11 -11.8545 1.00000
12 -11.5652 1.00000
13 -11.3655 1.00000
14 -10.8790 1.00000
15 -10.5562 1.00000
16 -10.5127 1.00000
17 -10.3947 1.00000
18 -10.0822 1.00000
19 -9.2887 1.00000
20 -8.9857 1.00000
21 -8.0959 1.00000
22 -7.7493 1.00000
23 -7.5150 1.00000
24 -7.3915 1.00000
25 -7.0453 1.00000
26 -5.0715 1.00226
27 -4.4970 0.11458
28 -3.2488 -0.00000
29 -2.2592 -0.00000
30 -1.1075 -0.00000
31 -0.5492 -0.00000
32 -0.4511 -0.00000
33 -0.1722 -0.00000
34 -0.0920 -0.00000
35 -0.0123 -0.00000
36 0.2000 -0.00000
37 0.2371 -0.00000
38 0.2856 -0.00000
39 0.3383 -0.00000
40 0.3656 -0.00000
41 0.3871 -0.00000
42 0.4620 -0.00000
43 0.4758 -0.00000
44 0.5080 -0.00000
45 0.5237 -0.00000
46 0.5950 -0.00000
47 0.6150 -0.00000
48 0.6285 -0.00000
49 0.6336 -0.00000
50 0.6611 -0.00000
51 0.6889 -0.00000
52 0.7462 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.759 27.575 -0.007 0.001 0.007 -0.013 0.002 0.014
27.575 38.488 -0.009 0.002 0.010 -0.018 0.003 0.019
-0.007 -0.009 4.377 0.004 -0.002 8.167 0.007 -0.004
0.001 0.002 0.004 4.381 0.002 0.007 8.173 0.003
0.007 0.010 -0.002 0.002 4.379 -0.004 0.003 8.170
-0.013 -0.018 8.167 0.007 -0.004 15.248 0.013 -0.007
0.002 0.003 0.007 8.173 0.003 0.013 15.259 0.005
0.014 0.019 -0.004 0.003 8.170 -0.007 0.005 15.252
pseudopotential strength for first ion, spin component: 2
19.701 27.494 -0.013 -0.017 0.001 -0.025 -0.032 0.001
27.494 38.376 -0.018 -0.024 0.001 -0.034 -0.045 0.002
-0.013 -0.018 4.358 -0.002 -0.002 8.130 -0.003 -0.004
-0.017 -0.024 -0.002 4.350 -0.003 -0.003 8.117 -0.005
0.001 0.001 -0.002 -0.003 4.356 -0.004 -0.005 8.128
-0.025 -0.034 8.130 -0.003 -0.004 15.179 -0.005 -0.007
-0.032 -0.045 -0.003 8.117 -0.005 -0.005 15.155 -0.009
0.001 0.002 -0.004 -0.005 8.128 -0.007 -0.009 15.174
total augmentation occupancy for first ion, spin component: 1
8.583 -4.256 -1.232 -1.104 -2.464 0.485 0.316 0.966
-4.256 2.446 0.903 0.738 1.629 -0.322 -0.163 -0.583
-1.232 0.903 5.059 -1.102 0.102 -1.584 0.380 0.016
-1.104 0.738 -1.102 2.327 0.118 0.381 -0.525 -0.042
-2.464 1.629 0.102 0.118 4.490 0.011 -0.047 -1.376
0.485 -0.322 -1.584 0.381 0.011 0.524 -0.127 -0.014
0.316 -0.163 0.380 -0.525 -0.047 -0.127 0.142 0.026
0.966 -0.583 0.016 -0.042 -1.376 -0.014 0.026 0.453
total augmentation occupancy for first ion, spin component: 2
0.559 -0.365 0.016 -0.047 -0.009 -0.012 -0.024 -0.006
-0.365 0.310 0.057 0.256 0.088 -0.001 -0.004 -0.004
0.016 0.057 0.142 0.117 0.058 -0.045 0.004 -0.006
-0.047 0.256 0.117 0.494 0.168 -0.000 -0.044 -0.004
-0.009 0.088 0.058 0.168 0.155 -0.007 -0.004 -0.037
-0.012 -0.001 -0.045 -0.000 -0.007 0.016 -0.004 0.001
-0.024 -0.004 0.004 -0.044 -0.004 -0.004 0.008 -0.002
-0.006 -0.004 -0.006 -0.004 -0.037 0.001 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1103.64444 1867.44770 232.26730 280.83917 -461.73298 -200.41309
Hartree 1727.72064 2264.49492 1112.17978 182.48192 -356.71049 -179.25455
E(xc) -214.05058 -213.01699 -214.43994 0.51698 -0.14406 0.03618
Local -3392.35204 -4677.43079 -1936.48951 -457.47863 813.06732 385.64087
n-local -84.57301 -84.80598 -93.09319 0.01027 -3.83492 -0.62521
augment 12.76650 12.56955 15.86111 -0.04914 0.84166 -0.39169
Kinetic 843.67552 827.49939 879.41960 -7.59491 8.40931 -5.32652
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2243812 -2.2980515 -3.3506990 -1.2743276 -0.1041585 -0.3340135
in kB -0.2969878 -0.3068238 -0.4473678 -0.1701416 -0.0139067 -0.0445957
external PRESSURE = -0.3503931 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.175E+03 -.212E+02 -.477E+02 0.171E+03 0.235E+02 0.494E+02 0.355E+01 -.179E+01 -.141E+01 0.141E-04 0.182E-04 0.740E-05
-.108E+03 0.392E+02 0.977E+02 0.110E+03 -.423E+02 -.975E+02 -.195E+01 0.313E+01 0.283E+00 0.682E-05 -.440E-05 0.493E-04
-.112E+03 -.148E+03 0.200E+01 0.113E+03 0.149E+03 -.141E+01 0.216E+00 -.953E+00 -.183E+00 -.282E-04 -.606E-04 -.339E-05
0.111E+03 0.136E+03 -.100E+03 -.117E+03 -.137E+03 0.103E+03 0.644E+01 0.178E+01 -.263E+01 0.468E-04 0.367E-04 -.175E-04
-.604E+02 -.116E+03 0.286E+01 0.626E+02 0.121E+03 -.231E+01 -.121E+01 -.419E+01 -.139E+01 0.320E-04 0.764E-04 0.180E-04
0.128E+03 -.176E+03 -.208E+02 -.130E+03 0.182E+03 0.211E+02 0.254E+01 -.659E+01 -.440E+00 0.491E-04 -.128E-04 0.314E-06
0.173E+02 -.286E+01 0.734E+02 -.209E+02 0.258E+01 -.784E+02 0.375E+01 0.177E+00 0.426E+01 0.100E-04 -.835E-06 0.134E-04
-.408E+01 -.657E+02 0.333E+02 0.302E+01 0.700E+02 -.364E+02 0.114E+01 -.466E+01 0.290E+01 -.159E-05 -.149E-04 0.515E-05
-.470E+02 -.301E+02 -.472E+02 0.498E+02 0.309E+02 0.516E+02 -.286E+01 -.107E+01 -.466E+01 -.132E-04 -.121E-04 -.105E-04
0.881E+01 0.710E+02 -.417E+02 -.842E+01 -.760E+02 0.443E+02 -.164E+00 0.498E+01 -.277E+01 0.667E-05 0.972E-05 -.664E-05
0.285E+02 -.179E+02 -.693E+02 -.297E+02 0.216E+02 0.729E+02 0.126E+01 -.401E+01 -.362E+01 0.142E-04 0.864E-06 -.119E-04
0.655E+02 0.309E+02 0.303E+02 -.695E+02 -.309E+02 -.339E+02 0.422E+01 -.201E+00 0.376E+01 0.170E-04 0.574E-05 0.280E-05
-.588E+02 0.851E+01 0.434E+01 0.631E+02 -.976E+01 -.463E+01 -.460E+01 0.146E+01 0.372E+00 0.331E-04 0.168E-05 0.203E-06
0.485E+01 -.357E+02 0.543E+02 -.536E+01 0.378E+02 -.584E+02 0.573E+00 -.210E+01 0.444E+01 0.152E-05 0.185E-04 -.193E-04
0.308E+01 -.488E+02 -.434E+02 -.361E+01 0.526E+02 0.476E+02 0.425E+00 -.371E+01 -.401E+01 0.157E-05 0.252E-04 0.223E-04
0.813E+02 -.172E+02 0.366E+01 -.869E+02 0.172E+02 -.396E+01 0.563E+01 0.491E+00 0.444E+00 0.582E-05 0.105E-05 0.280E-06
0.180E+01 -.483E+02 -.649E+02 -.537E+00 0.504E+02 0.694E+02 -.163E+01 -.198E+01 -.483E+01 0.960E-05 -.344E-05 -.268E-05
0.538E+01 -.610E+02 0.457E+02 -.365E+01 0.642E+02 -.494E+02 -.210E+01 -.315E+01 0.399E+01 0.102E-04 -.214E-05 0.143E-05
-.203E+03 0.208E+03 0.266E+02 0.230E+03 -.234E+03 -.361E+02 -.265E+02 0.258E+02 0.944E+01 -.247E-05 0.639E-04 0.191E-04
0.137E+03 0.165E+03 -.135E+02 -.162E+03 -.203E+03 0.153E+02 0.248E+02 0.364E+02 -.161E+01 -.875E-04 -.818E-04 0.294E-04
0.146E+03 0.606E+02 0.637E+02 -.164E+03 -.899E+02 -.723E+02 0.180E+02 0.297E+02 0.860E+01 0.123E-03 -.259E-04 0.198E-04
-----------------------------------------------------------------------------------------------
-.315E+02 -.695E+02 -.109E+02 0.284E-13 0.426E-13 0.284E-13 0.315E+02 0.695E+02 0.109E+02 0.249E-03 0.390E-04 0.117E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.19323 9.78161 10.51477 0.102096 0.496862 0.263952
6.84320 11.09211 9.27124 -0.188952 0.050022 0.390626
7.26736 12.32150 9.62852 0.387819 -0.253907 0.410254
4.74174 7.88045 11.37623 -0.047337 -0.132137 0.102989
24.51165 10.17270 9.75379 0.937827 0.353002 -0.834812
4.13460 11.45693 10.34161 -0.254212 0.036454 -0.071763
6.13264 11.05753 8.44534 0.184983 -0.105740 -0.676965
7.04220 13.22914 9.04842 0.079363 -0.307112 -0.167222
7.83297 12.52786 10.55414 -0.119607 -0.247014 -0.210098
4.78651 6.91782 11.90403 0.226512 -0.021956 -0.163181
4.51612 8.68472 12.10297 0.048463 -0.326992 0.047909
3.92203 7.89979 10.63694 0.243024 -0.235702 0.088750
25.59793 9.83992 9.67342 -0.291683 0.213289 0.078071
24.38421 10.66748 8.74112 0.062477 0.003353 0.329360
24.42755 10.92364 10.56077 -0.100301 0.075092 0.177618
3.03945 11.37709 10.26175 0.044566 0.436490 0.142915
4.46561 11.85733 11.32416 -0.369974 0.137067 -0.253090
4.55403 12.09115 9.53395 -0.371210 0.040103 0.249050
6.03346 8.13576 10.72271 -0.032342 -0.021182 -0.110683
23.75023 9.08326 9.82347 -0.604929 -0.640628 0.241775
4.59680 10.11832 10.20161 0.063416 0.450637 -0.035457
-----------------------------------------------------------------------------------
total drift: -0.001640 0.016426 0.006046
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.4280444697 eV
energy without entropy= -110.4101464093 energy(sigma->0) = -110.42207845
d Force = 0.1630857E-01[-0.334E-02, 0.360E-01] d Energy = 0.1686022E-01-0.552E-03
d Force = 0.2623110E+01[ 0.266E+01, 0.259E+01] d Ewald = 0.2622859E+01 0.251E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8665453E-01 (-0.1153655E+01)
number of electron 54.0000020 magnetization 1.7625577
augmentation part 2.3693280 magnetization 0.2257543
free energy = -0.110514691646E+03 energy without entropy= -0.110490556978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6011416E-02 (-0.2144370E-01)
number of electron 54.0000020 magnetization 1.7574005
augmentation part 2.3666662 magnetization 0.2332391
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8946
0.8946
free energy = -0.110520703062E+03 energy without entropy= -0.110495526830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4927454E-02 (-0.8554158E-03)
number of electron 54.0000022 magnetization 1.7589958
augmentation part 2.3553423 magnetization 0.0869959
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5500
0.9000 0.1999
free energy = -0.110515775608E+03 energy without entropy= -0.110509548124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2124051E-02 (-0.4949396E-03)
number of electron 54.0000021 magnetization 1.7606171
augmentation part 2.3610908 magnetization 0.1371077
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9515
1.6844 0.7711 0.3991
free energy = -0.110517899658E+03 energy without entropy= -0.110503540106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5941729E-02 (-0.9132606E-03)
number of electron 54.0000019 magnetization 1.7558289
augmentation part 2.3796391 magnetization 0.3541432
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9377
2.0760 0.8246 0.4250 0.4250
free energy = -0.110523841387E+03 energy without entropy= -0.110486790480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4586968E-02 (-0.5479016E-03)
number of electron 54.0000021 magnetization 1.7559455
augmentation part 2.3600740 magnetization 0.1199153
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
2.2310 1.0940 0.7316 0.3821 0.3821
free energy = -0.110519254419E+03 energy without entropy= -0.110506755316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4965182E-02 (-0.6904046E-04)
number of electron 54.0000021 magnetization 1.7556266
augmentation part 2.3630103 magnetization 0.1532778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9468
2.2364 1.0096 1.0096 0.3822 0.3822 0.6608
free energy = -0.110524219601E+03 energy without entropy= -0.110507348320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5974687E-03 (-0.4591670E-04)
number of electron 54.0000021 magnetization 1.7555408
augmentation part 2.3648798 magnetization 0.1767108
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8298
2.2214 0.8954 0.8954 0.3829 0.3829 0.6139 0.4172
free energy = -0.110524817070E+03 energy without entropy= -0.110505119292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2832107E-03 (-0.4162337E-05)
number of electron 54.0000021 magnetization 1.7555465
augmentation part 2.3646983 magnetization 0.1745665
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
2.2109 0.9296 0.9021 0.6400 0.3824 0.3824 0.6756 0.6756
free energy = -0.110525100281E+03 energy without entropy= -0.110505664107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.8479388E-04 (-0.3305287E-06)
number of electron 54.0000021 magnetization 1.7553431
augmentation part 2.3647361 magnetization 0.1748125
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
2.3015 1.5389 1.5389 1.0262 1.0262 0.3828 0.3828 0.6362 0.7083
free energy = -0.110525015487E+03 energy without entropy= -0.110505528200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1914367E-03 (-0.7753147E-05)
number of electron 54.0000021 magnetization 1.7544473
augmentation part 2.3649875 magnetization 0.1765369
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
2.3739 1.8868 1.8868 1.1427 1.1427 0.3829 0.3829 0.7803 0.6534 0.5885
free energy = -0.110525206923E+03 energy without entropy= -0.110505403104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 12) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3743068E-03 (-0.2526346E-04)
number of electron 54.0000021 magnetization 1.7537795
augmentation part 2.3648300 magnetization 0.1741925
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
2.4131 1.8818 1.8818 1.3468 1.3468 0.3829 0.3829 0.7945 0.7945 0.6864
0.6303
free energy = -0.110525581230E+03 energy without entropy= -0.110505991269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3162727E-03 (-0.7231368E-05)
number of electron 54.0000021 magnetization 1.7532773
augmentation part 2.3648186 magnetization 0.1735330
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1400
2.4360 1.8460 1.8460 1.4441 1.4441 0.3829 0.3829 0.9749 0.9749 0.6885
0.6592 0.5999
free energy = -0.110525897503E+03 energy without entropy= -0.110506322257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1853609E-03 (-0.9933195E-06)
number of electron 54.0000021 magnetization 1.7525289
augmentation part 2.3649149 magnetization 0.1737020
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
2.4588 1.8259 1.8259 1.6840 1.6840 1.2901 0.3829 0.3829 0.9084 0.9084
0.7144 0.6358 0.6095
free energy = -0.110526082864E+03 energy without entropy= -0.110506392284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1816368E-03 (-0.5096998E-06)
number of electron 54.0000021 magnetization 1.7520713
augmentation part 2.3649580 magnetization 0.1736044
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
1.8448 1.8448 2.6272 2.2244 1.5158 1.5158 0.3829 0.3829 0.9644 0.9644
0.7338 0.6915 0.6221 0.6221
free energy = -0.110526264500E+03 energy without entropy= -0.110506530578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8735798E-04 (-0.2994383E-06)
number of electron 54.0000021 magnetization 1.7516019
augmentation part 2.3649862 magnetization 0.1734859
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
2.8174 1.8485 1.8485 2.1571 1.6347 1.6347 0.3829 0.3829 1.0105 0.9203
0.9203 0.7616 0.6638 0.6229 0.6229
free energy = -0.110526351858E+03 energy without entropy= -0.110506577372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7038664E-04 (-0.1458251E-06)
number of electron 54.0000021 magnetization 1.7507409
augmentation part 2.3649880 magnetization 0.1725795
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
3.0621 1.8459 1.8459 2.2030 1.9704 1.9704 0.3829 0.3829 0.9919 0.9919
1.0238 0.8785 0.7099 0.7099 0.6149 0.6149
free energy = -0.110526422245E+03 energy without entropy= -0.110506652131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1028873E-03 (-0.2872033E-06)
number of electron 54.0000021 magnetization 1.7503612
augmentation part 2.3649711 magnetization 0.1718623
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
4.1778 1.8458 1.8458 2.4218 2.0176 2.0176 1.1428 1.1428 0.3829 0.3829
0.9163 0.9163 0.8385 0.7167 0.6140 0.6140 0.6493
free energy = -0.110526525132E+03 energy without entropy= -0.110506793349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3671717E-04 (-0.8776018E-07)
number of electron 54.0000021 magnetization 1.7500691
augmentation part 2.3649654 magnetization 0.1714968
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
4.9940 1.8464 1.8464 2.4533 1.9522 1.9522 0.3829 0.3829 1.1668 1.1668
1.1036 0.9711 0.9711 0.7443 0.7443 0.6184 0.6184 0.6313
free energy = -0.110526561850E+03 energy without entropy= -0.110506837639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 20) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2392771E-04 (-0.4186348E-07)
number of electron 54.0000021 magnetization 1.7498033
augmentation part 2.3649660 magnetization 0.1712431
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
5.9435 1.8466 1.8466 2.4971 1.9773 1.9773 1.8750 0.3829 0.3829 1.0248
1.0248 1.0259 1.0259 0.8825 0.7235 0.7235 0.6196 0.6196 0.6365
free energy = -0.110526585777E+03 energy without entropy= -0.110506860281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1906670E-04 (-0.2499363E-07)
number of electron 54.0000021 magnetization 1.7496227
augmentation part 2.3649665 magnetization 0.1710734
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
6.7874 1.8466 1.8466 2.5629 2.1687 1.9105 1.9105 0.3829 0.3829 1.1549
1.1549 1.0864 1.0864 0.8558 0.8558 0.7120 0.6785 0.6166 0.6166 0.6397
free energy = -0.110526604844E+03 energy without entropy= -0.110506878212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 22) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1130481E-04 (-0.1015933E-07)
number of electron 54.0000021 magnetization 1.7494139
augmentation part 2.3649699 magnetization 0.1709036
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4927
7.2711 1.8466 1.8466 2.7455 2.4057 1.8118 1.8118 1.4993 1.3127 0.3829
0.3829 1.0938 1.0938 0.9176 0.9176 0.7435 0.7435 0.6139 0.6139 0.6497
0.6422
free energy = -0.110526616149E+03 energy without entropy= -0.110506884806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 23) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1111199E-04 (-0.7899263E-08)
number of electron 54.0000021 magnetization 1.7492403
augmentation part 2.3649688 magnetization 0.1707199
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
7.8753 3.3616 1.8466 1.8466 2.5429 1.9249 1.9249 1.7592 0.3829 0.3829
1.1199 1.1199 1.1021 1.1021 0.8834 0.8834 0.7533 0.7533 0.6453 0.6453
0.6133 0.6133
free energy = -0.110526627261E+03 energy without entropy= -0.110506897345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 24) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7936545E-05 (-0.5241458E-08)
number of electron 54.0000021 magnetization 1.7492403
augmentation part 2.3649688 magnetization 0.1707199
free energy = -0.110526635197E+03 energy without entropy= -0.110506905596E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6112 2 -59.4154 3 -59.6002 4 -59.9670 5 -59.3257
6 -60.0890 7 -42.7275 8 -42.7279 9 -42.6613 10 -42.2611
11 -42.2498 12 -42.0906 13 -41.9723 14 -41.8260 15 -41.4241
16 -42.3631 17 -42.3824 18 -42.3419 19 -81.0500 20 -79.7030
21 -81.0396
E-fermi : -4.5520 XC(G=0): -0.2718 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1156 1.00000
2 -25.3242 1.00000
3 -24.4904 1.00000
4 -19.5852 1.00000
5 -17.3115 1.00000
6 -17.1227 1.00000
7 -15.7209 1.00000
8 -15.0202 1.00000
9 -13.3365 1.00000
10 -12.1282 1.00000
11 -11.9598 1.00000
12 -11.6613 1.00000
13 -11.4641 1.00000
14 -10.9546 1.00000
15 -10.6670 1.00000
16 -10.6669 1.00000
17 -10.5073 1.00000
18 -10.5042 1.00000
19 -9.5646 1.00000
20 -9.1706 1.00000
21 -8.2168 1.00000
22 -7.9140 1.00000
23 -7.7308 1.00000
24 -7.5239 1.00000
25 -7.2048 1.00000
26 -6.3980 1.00000
27 -5.4344 1.00000
28 -4.6535 0.87429
29 -2.3282 -0.00000
30 -1.2866 -0.00000
31 -0.6741 -0.00000
32 -0.5610 -0.00000
33 -0.2733 -0.00000
34 -0.2296 -0.00000
35 -0.0854 -0.00000
36 0.0788 -0.00000
37 0.1054 -0.00000
38 0.1669 -0.00000
39 0.2386 -0.00000
40 0.2830 -0.00000
41 0.3032 -0.00000
42 0.3611 -0.00000
43 0.4014 -0.00000
44 0.4281 -0.00000
45 0.4339 -0.00000
46 0.5117 -0.00000
47 0.5286 -0.00000
48 0.5431 -0.00000
49 0.5487 -0.00000
50 0.5717 -0.00000
51 0.6109 -0.00000
52 0.6309 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0451 1.00000
2 -25.2374 1.00000
3 -23.6084 1.00000
4 -19.5279 1.00000
5 -17.2934 1.00000
6 -17.0956 1.00000
7 -15.3918 1.00000
8 -14.9417 1.00000
9 -13.2238 1.00000
10 -12.0806 1.00000
11 -11.8734 1.00000
12 -11.6227 1.00000
13 -11.4048 1.00000
14 -10.9165 1.00000
15 -10.6175 1.00000
16 -10.4820 1.00000
17 -10.4072 1.00000
18 -9.9916 1.00000
19 -9.1362 1.00000
20 -9.0046 1.00000
21 -8.1473 1.00000
22 -7.8148 1.00000
23 -7.5699 1.00000
24 -7.4475 1.00000
25 -7.1367 1.00000
26 -5.0205 1.00227
27 -4.4496 0.12344
28 -3.1871 -0.00000
29 -2.2487 -0.00000
30 -1.0790 -0.00000
31 -0.5669 -0.00000
32 -0.4693 -0.00000
33 -0.1613 -0.00000
34 -0.1003 -0.00000
35 -0.0249 -0.00000
36 0.1995 -0.00000
37 0.2299 -0.00000
38 0.2777 -0.00000
39 0.3331 -0.00000
40 0.3636 -0.00000
41 0.3844 -0.00000
42 0.4610 -0.00000
43 0.4747 -0.00000
44 0.5043 -0.00000
45 0.5206 -0.00000
46 0.5951 -0.00000
47 0.6136 -0.00000
48 0.6281 -0.00000
49 0.6356 -0.00000
50 0.6626 -0.00000
51 0.6875 -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
19.760 27.577 -0.007 0.001 0.006 -0.013 0.002 0.012
27.577 38.491 -0.009 0.002 0.009 -0.018 0.002 0.016
-0.007 -0.009 4.379 0.004 -0.002 8.169 0.007 -0.003
0.001 0.002 0.004 4.382 0.002 0.007 8.175 0.003
0.006 0.009 -0.002 0.002 4.380 -0.003 0.003 8.171
-0.013 -0.018 8.169 0.007 -0.003 15.251 0.013 -0.006
0.002 0.002 0.007 8.175 0.003 0.013 15.261 0.006
0.012 0.016 -0.003 0.003 8.171 -0.006 0.006 15.255
pseudopotential strength for first ion, spin component: 2
19.703 27.498 -0.013 -0.018 -0.000 -0.025 -0.033 -0.000
27.498 38.381 -0.019 -0.024 -0.000 -0.035 -0.046 -0.000
-0.013 -0.019 4.359 -0.002 -0.002 8.133 -0.003 -0.004
-0.018 -0.024 -0.002 4.351 -0.003 -0.003 8.119 -0.005
-0.000 -0.000 -0.002 -0.003 4.358 -0.004 -0.005 8.130
-0.025 -0.035 8.133 -0.003 -0.004 15.183 -0.006 -0.008
-0.033 -0.046 -0.003 8.119 -0.005 -0.006 15.158 -0.009
-0.000 -0.000 -0.004 -0.005 8.130 -0.008 -0.009 15.179
total augmentation occupancy for first ion, spin component: 1
8.836 -4.407 -1.285 -1.094 -2.530 0.505 0.312 0.993
-4.407 2.528 0.935 0.728 1.668 -0.333 -0.160 -0.600
-1.285 0.935 5.174 -1.128 0.051 -1.628 0.391 0.035
-1.094 0.728 -1.128 2.365 0.102 0.392 -0.537 -0.039
-2.530 1.668 0.051 0.102 4.643 0.030 -0.044 -1.433
0.505 -0.333 -1.628 0.392 0.030 0.540 -0.132 -0.021
0.312 -0.160 0.391 -0.537 -0.044 -0.132 0.146 0.026
0.993 -0.600 0.035 -0.039 -1.433 -0.021 0.026 0.474
total augmentation occupancy for first ion, spin component: 2
0.558 -0.365 0.015 -0.044 -0.009 -0.012 -0.025 -0.006
-0.365 0.309 0.059 0.250 0.085 -0.001 -0.002 -0.004
0.015 0.059 0.144 0.120 0.058 -0.045 0.004 -0.006
-0.044 0.250 0.120 0.487 0.162 -0.000 -0.043 -0.004
-0.009 0.085 0.058 0.162 0.152 -0.007 -0.003 -0.037
-0.012 -0.001 -0.045 -0.000 -0.007 0.016 -0.004 0.001
-0.025 -0.002 0.004 -0.043 -0.003 -0.004 0.008 -0.002
-0.006 -0.004 -0.006 -0.004 -0.037 0.001 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1102.91488 1856.83844 233.30999 273.50339 -460.12973 -203.42812
Hartree 1728.38859 2255.87093 1109.42486 179.44707 -355.08418 -180.97256
E(xc) -214.08663 -213.04042 -214.40999 0.51017 -0.13334 0.03392
Local -3392.53550 -4658.57621 -1934.42376 -447.89520 809.70771 390.28033
n-local -84.33578 -84.51063 -93.37899 0.07345 -3.89092 -0.75636
augment 12.74003 12.54862 15.88612 -0.02321 0.85818 -0.35942
Kinetic 843.66463 827.33626 879.44922 -7.18726 8.42706 -4.72566
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3056211 -2.5888763 -3.1984201 -1.5715903 -0.2452206 0.0721200
in kB -0.3078345 -0.3456532 -0.4270364 -0.2098305 -0.0327406 0.0096291
external PRESSURE = -0.3601747 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.172E+03 -.224E+02 -.463E+02 0.169E+03 0.246E+02 0.480E+02 0.380E+01 -.160E+01 -.133E+01 0.191E-04 0.118E-05 0.586E-05
-.107E+03 0.413E+02 0.980E+02 0.108E+03 -.447E+02 -.980E+02 -.195E+01 0.306E+01 0.115E+00 -.242E-05 0.118E-05 0.471E-05
-.116E+03 -.147E+03 0.209E+01 0.116E+03 0.148E+03 -.153E+01 -.919E-02 -.767E+00 -.259E+00 -.143E-04 -.134E-04 -.790E-05
0.109E+03 0.136E+03 -.100E+03 -.116E+03 -.138E+03 0.103E+03 0.641E+01 0.194E+01 -.270E+01 0.229E-04 0.874E-06 -.119E-04
-.568E+02 -.112E+03 0.292E+01 0.586E+02 0.116E+03 -.232E+01 -.138E+01 -.425E+01 -.113E+01 0.248E-04 0.430E-04 0.127E-05
0.127E+03 -.173E+03 -.204E+02 -.130E+03 0.180E+03 0.208E+02 0.260E+01 -.657E+01 -.457E+00 -.237E-05 0.275E-04 -.244E-05
0.169E+02 -.302E+01 0.733E+02 -.202E+02 0.280E+01 -.780E+02 0.361E+01 0.126E+00 0.423E+01 0.412E-05 0.101E-05 0.227E-05
-.347E+01 -.658E+02 0.334E+02 0.237E+01 0.702E+02 -.365E+02 0.125E+01 -.466E+01 0.290E+01 -.929E-06 -.499E-05 0.104E-06
-.462E+02 -.311E+02 -.479E+02 0.490E+02 0.321E+02 0.528E+02 -.280E+01 -.123E+01 -.482E+01 -.493E-05 -.454E-05 -.374E-05
0.799E+01 0.712E+02 -.411E+02 -.754E+01 -.762E+02 0.436E+02 -.216E+00 0.499E+01 -.272E+01 0.101E-05 0.794E-05 -.692E-05
0.288E+02 -.174E+02 -.690E+02 -.301E+02 0.210E+02 0.727E+02 0.131E+01 -.396E+01 -.363E+01 0.637E-05 -.639E-05 -.738E-05
0.650E+02 0.311E+02 0.307E+02 -.690E+02 -.311E+02 -.344E+02 0.418E+01 -.192E+00 0.381E+01 0.975E-05 -.201E-05 0.478E-05
-.590E+02 0.896E+01 0.429E+01 0.636E+02 -.104E+02 -.455E+01 -.474E+01 0.155E+01 0.376E+00 0.205E-04 0.329E-05 -.923E-06
0.510E+01 -.356E+02 0.546E+02 -.572E+01 0.379E+02 -.591E+02 0.611E+00 -.215E+01 0.460E+01 0.295E-05 0.114E-04 -.122E-04
0.351E+01 -.482E+02 -.436E+02 -.406E+01 0.519E+02 0.477E+02 0.479E+00 -.364E+01 -.403E+01 0.495E-05 0.148E-04 0.991E-05
0.810E+02 -.171E+02 0.335E+01 -.865E+02 0.170E+02 -.365E+01 0.563E+01 0.460E+00 0.412E+00 -.868E-05 0.358E-05 -.145E-05
0.200E+01 -.486E+02 -.644E+02 -.717E+00 0.508E+02 0.690E+02 -.159E+01 -.206E+01 -.483E+01 0.176E-05 0.264E-05 0.195E-05
0.507E+01 -.610E+02 0.457E+02 -.329E+01 0.643E+02 -.496E+02 -.209E+01 -.319E+01 0.402E+01 0.238E-05 0.369E-05 -.317E-05
-.203E+03 0.206E+03 0.258E+02 0.230E+03 -.232E+03 -.352E+02 -.266E+02 0.255E+02 0.935E+01 -.480E-04 0.298E-05 0.292E-04
0.134E+03 0.161E+03 -.138E+02 -.158E+03 -.196E+03 0.159E+02 0.240E+02 0.351E+02 -.186E+01 -.227E-04 -.238E-04 -.183E-05
0.147E+03 0.586E+02 0.622E+02 -.166E+03 -.872E+02 -.708E+02 0.181E+02 0.292E+02 0.849E+01 0.457E-04 -.155E-04 0.977E-05
-----------------------------------------------------------------------------------------------
-.306E+02 -.676E+02 -.105E+02 0.568E-13 0.000E+00 0.853E-13 0.306E+02 0.676E+02 0.105E+02 0.620E-04 0.545E-04 0.995E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.17505 9.78965 10.50655 0.406045 0.599310 0.371009
6.85924 11.08150 9.26893 -0.472282 -0.314651 0.160516
7.29071 12.29992 9.62812 0.179238 0.122147 0.305036
4.75071 7.87058 11.38062 -0.036829 -0.059546 0.023507
24.52020 10.18127 9.74769 0.332505 -0.289701 -0.528993
4.11710 11.47253 10.34519 -0.237911 -0.049133 -0.064465
6.15608 11.05607 8.42680 0.322478 -0.095795 -0.484402
7.04882 13.20242 9.05071 0.150404 -0.224582 -0.245068
7.82802 12.52649 10.55570 0.058031 -0.288646 0.015591
4.80612 6.90280 11.90021 0.234972 0.025748 -0.190277
4.51346 8.66833 12.11287 0.076058 -0.345111 0.012898
3.93763 7.88822 10.63377 0.206488 -0.249538 0.134919
25.59443 9.84195 9.67151 -0.150026 0.147790 0.115001
24.38811 10.66727 8.74348 -0.012754 0.088463 0.179056
24.42651 10.92472 10.56332 -0.065052 0.009282 0.068318
3.02077 11.39535 10.26995 0.083930 0.366265 0.112642
4.44131 11.88424 11.32412 -0.308390 0.061327 -0.214719
4.53060 12.10814 9.53900 -0.310708 0.042791 0.168945
6.03728 8.15135 10.72222 -0.089244 -0.216470 -0.045231
23.74258 9.07183 9.82566 -0.100172 0.044995 0.157407
4.58878 10.13147 10.20457 -0.266780 0.625055 -0.051691
-----------------------------------------------------------------------------------
total drift: -0.010429 0.013797 0.002222
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.5266351974 eV
energy without entropy= -110.5069055963 energy(sigma->0) = -110.52005866
d Force = 0.9879009E-01[ 0.702E-01, 0.127E+00] d Energy = 0.9859073E-01 0.199E-03
d Force = 0.1029724E+02[ 0.103E+02, 0.103E+02] d Ewald = 0.1029603E+02 0.121E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.098591 1 .order -0.098790 -0.127428 -0.070152
(g-gl).g = 0.283E+00 g.g = 0.278E+00 gl.gl = 0.309E+00
g(Force) = 0.278E+00 g(Stress)= 0.000E+00 ortho =-0.105E-01
gamma = 0.91637
trial = 0.47554
opt step = 1.05798 (harmonic = 1.05798) maximal distance =0.05987996
next E = -110.569796 (d E = -0.14175)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2722611E-01 (-0.1725207E+01)
number of electron 54.0000018 magnetization 1.7439846
augmentation part 2.3673508 magnetization 0.2370259
free energy = -0.110553853371E+03 energy without entropy= -0.110527043896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1024973E-01 (-0.3193284E-01)
number of electron 54.0000019 magnetization 1.7376754
augmentation part 2.3648597 magnetization 0.2490593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8934
0.8934
free energy = -0.110564103097E+03 energy without entropy= -0.110535960044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.6609897E-02 (-0.1297568E-02)
number of electron 54.0000021 magnetization 1.7396314
augmentation part 2.3492742 magnetization 0.0614907
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5426
0.8976 0.1876
free energy = -0.110557493200E+03 energy without entropy= -0.110553620303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2440441E-02 (-0.7346177E-03)
number of electron 54.0000020 magnetization 1.7422935
augmentation part 2.3562683 magnetization 0.1209730
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
1.5699 0.7708 0.4028
free energy = -0.110559933641E+03 energy without entropy= -0.110545859585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9764766E-02 (-0.1615815E-02)
number of electron 54.0000018 magnetization 1.7360768
augmentation part 2.3843182 magnetization 0.4411870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9121
2.0279 0.8275 0.3965 0.3965
free energy = -0.110569698407E+03 energy without entropy= -0.110525421268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9768383E-02 (-0.9122962E-03)
number of electron 54.0000020 magnetization 1.7360349
augmentation part 2.3561218 magnetization 0.1107654
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9554
2.2183 1.1045 0.7259 0.3641 0.3641
free energy = -0.110559930024E+03 energy without entropy= -0.110546592330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8783642E-02 (-0.1056000E-03)
number of electron 54.0000020 magnetization 1.7356367
augmentation part 2.3590347 magnetization 0.1419504
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9926
2.2638 1.3213 0.3648 0.3648 0.9748 0.6661
free energy = -0.110568713665E+03 energy without entropy= -0.110551313247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6620096E-03 (-0.7162813E-04)
number of electron 54.0000020 magnetization 1.7353939
augmentation part 2.3626056 magnetization 0.1858093
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8931
2.2310 0.9706 0.9706 0.3647 0.3647 0.6752 0.6752
free energy = -0.110569375675E+03 energy without entropy= -0.110546819618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7285189E-03 (-0.2544596E-04)
number of electron 54.0000020 magnetization 1.7353922
augmentation part 2.3620638 magnetization 0.1792345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8643
2.2175 0.7413 0.7413 0.3646 0.3646 0.9600 0.8884 0.6369
free energy = -0.110570104194E+03 energy without entropy= -0.110548303717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1462104E-03 (-0.1303837E-05)
number of electron 54.0000020 magnetization 1.7354084
augmentation part 2.3620097 magnetization 0.1784162
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9237
2.2177 0.8791 1.0110 1.0110 1.0325 0.3647 0.3647 0.7946 0.6377
free energy = -0.110569957984E+03 energy without entropy= -0.110548250125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2415162E-03 (-0.2934885E-05)
number of electron 54.0000020 magnetization 1.7351703
augmentation part 2.3620404 magnetization 0.1782148
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
2.3065 2.3065 2.3003 1.0853 1.0853 0.3647 0.3647 0.7370 0.6518 0.5290
free energy = -0.110569716467E+03 energy without entropy= -0.110548007925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2126956E-04 (-0.1711409E-03)
number of electron 54.0000020 magnetization 1.7346357
augmentation part 2.3618471 magnetization 0.1768924
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
2.3473 2.3473 2.3645 1.1576 1.1576 0.3647 0.3647 0.7228 0.7228 0.7281
0.6219
free energy = -0.110569695198E+03 energy without entropy= -0.110548060648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6780485E-03 (-0.2202010E-04)
number of electron 54.0000020 magnetization 1.7336083
augmentation part 2.3621787 magnetization 0.1792613
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
2.4088 2.4088 2.4130 1.2751 1.2751 0.3647 0.3647 0.8597 0.8597 0.7785
0.6613 0.5980
free energy = -0.110570373246E+03 energy without entropy= -0.110548372823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3322968E-03 (-0.2497889E-04)
number of electron 54.0000020 magnetization 1.7331352
augmentation part 2.3622748 magnetization 0.1788430
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
2.3637 2.3637 2.5458 1.8082 1.1078 1.0448 1.0448 0.3647 0.3647 0.6494
0.6494 0.6830 0.6190
free energy = -0.110570705543E+03 energy without entropy= -0.110548680798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4039663E-03 (-0.9142357E-05)
number of electron 54.0000020 magnetization 1.7325705
augmentation part 2.3622027 magnetization 0.1773657
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
2.3740 2.3740 2.5903 1.8260 1.1207 1.1207 1.1503 0.3647 0.3647 0.7965
0.6745 0.6745 0.6772 0.6037
free energy = -0.110571109509E+03 energy without entropy= -0.110549195341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1431099E-03 (-0.1005623E-05)
number of electron 54.0000020 magnetization 1.7317117
augmentation part 2.3621264 magnetization 0.1755578
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
2.3796 2.3796 2.6576 2.0755 1.2986 1.2986 0.3647 0.3647 1.0153 1.0153
0.7021 0.7021 0.7076 0.6539 0.6152
free energy = -0.110571252619E+03 energy without entropy= -0.110549443751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1907043E-03 (-0.5049233E-06)
number of electron 54.0000020 magnetization 1.7309749
augmentation part 2.3621493 magnetization 0.1749168
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
2.3783 2.3783 2.8300 2.3565 1.4430 1.4430 1.0716 1.0716 0.3647 0.3647
0.8605 0.6783 0.6783 0.7071 0.6506 0.6024
free energy = -0.110571443324E+03 energy without entropy= -0.110549618571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1250824E-03 (-0.3294123E-06)
number of electron 54.0000020 magnetization 1.7300970
augmentation part 2.3621637 magnetization 0.1741100
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
3.6431 2.3827 2.3827 2.4535 1.6112 1.6112 1.1646 1.1646 0.3647 0.3647
0.8498 0.8498 0.6778 0.6778 0.7276 0.6409 0.6109
free energy = -0.110571568406E+03 energy without entropy= -0.110549734715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 19) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1125182E-03 (-0.4938976E-06)
number of electron 54.0000020 magnetization 1.7296561
augmentation part 2.3621852 magnetization 0.1738076
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
4.5478 2.3817 2.3817 2.4986 1.8036 1.5183 1.1314 1.1314 0.3647 0.3647
1.0502 1.0502 0.7116 0.7116 0.6746 0.6746 0.6423 0.6098
free energy = -0.110571680924E+03 energy without entropy= -0.110549830916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4731336E-04 (-0.1187152E-06)
number of electron 54.0000020 magnetization 1.7292846
augmentation part 2.3621595 magnetization 0.1731113
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
4.9197 2.3814 2.3814 2.4965 1.8132 1.8132 1.2112 1.2112 1.1832 0.3647
0.3647 0.9130 0.9130 0.6852 0.6852 0.7158 0.6388 0.6388 0.6071
free energy = -0.110571728237E+03 energy without entropy= -0.110549914539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 21) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3572442E-04 (-0.8693273E-07)
number of electron 54.0000020 magnetization 1.7289406
augmentation part 2.3621591 magnetization 0.1727796
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
5.8301 2.3818 2.3818 2.3457 2.3457 2.0288 1.2348 1.2348 0.3647 0.3647
1.1907 1.0207 1.0207 0.7120 0.7120 0.7525 0.6647 0.6647 0.6049 0.6327
free energy = -0.110571763962E+03 energy without entropy= -0.110549948450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2864374E-04 (-0.4996285E-07)
number of electron 54.0000020 magnetization 1.7287262
augmentation part 2.3621590 magnetization 0.1725445
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
6.6780 2.3816 2.3816 2.5606 2.5606 1.9022 1.1545 1.1545 0.3647 0.3647
1.2014 1.1575 1.0439 1.0439 0.6923 0.6923 0.7428 0.7428 0.6468 0.6136
0.6136
free energy = -0.110571792606E+03 energy without entropy= -0.110549978997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 23) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1482201E-04 (-0.2002242E-07)
number of electron 54.0000020 magnetization 1.7284292
augmentation part 2.3621605 magnetization 0.1722648
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
7.3196 2.3816 2.3816 3.1410 2.5940 1.7527 1.7527 1.2206 1.2206 0.3647
0.3647 1.2146 1.0312 1.0312 0.8938 0.6985 0.6985 0.7156 0.7156 0.6368
0.6368 0.6068
free energy = -0.110571807428E+03 energy without entropy= -0.110549991754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 24) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1706477E-04 (-0.1767571E-07)
number of electron 54.0000020 magnetization 1.7283011
augmentation part 2.3621599 magnetization 0.1721454
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
7.7063 3.6116 2.3815 2.3815 2.5438 1.9132 1.8155 1.1460 1.1460 0.3647
0.3647 1.1764 1.0701 1.0701 1.0213 0.6952 0.6952 0.7428 0.7428 0.7212
0.6269 0.6269 0.6073
free energy = -0.110571824492E+03 energy without entropy= -0.110550008178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 25) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6098709E-05 (-0.6448481E-08)
number of electron 54.0000020 magnetization 1.7283011
augmentation part 2.3621599 magnetization 0.1721454
free energy = -0.110571830591E+03 energy without entropy= -0.110550014441E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6044 2 -59.4367 3 -59.5987 4 -60.0334 5 -59.2116
6 -60.1660 7 -42.6753 8 -42.7286 9 -42.7691 10 -42.3172
11 -42.2898 12 -42.1472 13 -41.9687 14 -41.8289 15 -41.3795
16 -42.4229 17 -42.4499 18 -42.4342 19 -81.1025 20 -79.5853
21 -81.1308
E-fermi : -4.4891 XC(G=0): -0.2707 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1692 1.00000
2 -25.3795 1.00000
3 -24.1007 1.00000
4 -19.6619 1.00000
5 -17.4218 1.00000
6 -17.1822 1.00000
7 -15.7440 1.00000
8 -15.0285 1.00000
9 -13.3890 1.00000
10 -12.1737 1.00000
11 -11.9842 1.00000
12 -11.7219 1.00000
13 -11.5066 1.00000
14 -10.9974 1.00000
15 -10.7352 1.00000
16 -10.6103 1.00000
17 -10.5158 1.00000
18 -10.3758 1.00000
19 -9.3720 1.00000
20 -9.1876 1.00000
21 -8.2753 1.00000
22 -7.9910 1.00000
23 -7.8001 1.00000
24 -7.5744 1.00000
25 -7.3145 1.00000
26 -6.4022 1.00000
27 -5.3775 1.00000
28 -4.5868 0.86371
29 -2.3178 -0.00000
30 -1.2296 -0.00000
31 -0.6987 -0.00000
32 -0.5873 -0.00000
33 -0.2870 -0.00000
34 -0.2134 -0.00000
35 -0.0990 -0.00000
36 0.0683 -0.00000
37 0.0979 -0.00000
38 0.1528 -0.00000
39 0.2361 -0.00000
40 0.2749 -0.00000
41 0.3001 -0.00000
42 0.3602 -0.00000
43 0.3967 -0.00000
44 0.4258 -0.00000
45 0.4336 -0.00000
46 0.5065 -0.00000
47 0.5286 -0.00000
48 0.5435 -0.00000
49 0.5472 -0.00000
50 0.5686 -0.00000
51 0.6078 -0.00000
52 0.6238 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0990 1.00000
2 -25.2952 1.00000
3 -23.1899 1.00000
4 -19.6077 1.00000
5 -17.4041 1.00000
6 -17.1561 1.00000
7 -15.4270 1.00000
8 -14.9523 1.00000
9 -13.2825 1.00000
10 -12.1249 1.00000
11 -11.8961 1.00000
12 -11.6873 1.00000
13 -11.4475 1.00000
14 -10.9603 1.00000
15 -10.6904 1.00000
16 -10.5833 1.00000
17 -10.2917 1.00000
18 -9.8996 1.00000
19 -9.0258 1.00000
20 -8.9505 1.00000
21 -8.2105 1.00000
22 -7.8944 1.00000
23 -7.6424 1.00000
24 -7.4991 1.00000
25 -7.2459 1.00000
26 -4.9565 1.00232
27 -4.3906 0.13396
28 -3.1142 -0.00000
29 -2.2404 -0.00000
30 -1.0509 -0.00000
31 -0.5895 -0.00000
32 -0.4935 -0.00000
33 -0.1530 -0.00000
34 -0.1082 -0.00000
35 -0.0342 -0.00000
36 0.1956 -0.00000
37 0.2252 -0.00000
38 0.2687 -0.00000
39 0.3323 -0.00000
40 0.3612 -0.00000
41 0.3863 -0.00000
42 0.4656 -0.00000
43 0.4785 -0.00000
44 0.5061 -0.00000
45 0.5268 -0.00000
46 0.5963 -0.00000
47 0.6198 -0.00000
48 0.6324 -0.00000
49 0.6355 -0.00000
50 0.6655 -0.00000
51 0.6885 -0.00000
52 0.7380 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.762 27.580 -0.007 0.001 0.005 -0.013 0.001 0.009
27.580 38.495 -0.009 0.001 0.007 -0.018 0.001 0.013
-0.007 -0.009 4.380 0.004 -0.002 8.172 0.006 -0.003
0.001 0.001 0.004 4.382 0.002 0.006 8.176 0.004
0.005 0.007 -0.002 0.002 4.381 -0.003 0.004 8.173
-0.013 -0.018 8.172 0.006 -0.003 15.256 0.012 -0.006
0.001 0.001 0.006 8.176 0.004 0.012 15.264 0.007
0.009 0.013 -0.003 0.004 8.173 -0.006 0.007 15.259
pseudopotential strength for first ion, spin component: 2
19.706 27.502 -0.014 -0.018 -0.001 -0.025 -0.033 -0.002
27.502 38.386 -0.019 -0.025 -0.002 -0.035 -0.046 -0.003
-0.014 -0.019 4.361 -0.002 -0.002 8.136 -0.004 -0.004
-0.018 -0.025 -0.002 4.353 -0.002 -0.004 8.121 -0.004
-0.001 -0.002 -0.002 -0.002 4.360 -0.004 -0.004 8.134
-0.025 -0.035 8.136 -0.004 -0.004 15.189 -0.007 -0.008
-0.033 -0.046 -0.004 8.121 -0.004 -0.007 15.163 -0.008
-0.002 -0.003 -0.004 -0.004 8.134 -0.008 -0.008 15.185
total augmentation occupancy for first ion, spin component: 1
9.148 -4.593 -1.349 -1.074 -2.612 0.528 0.305 1.026
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-1.349 0.972 5.312 -1.158 -0.020 -1.680 0.405 0.061
-1.074 0.711 -1.158 2.407 0.083 0.406 -0.551 -0.036
-2.612 1.718 -0.020 0.083 4.834 0.057 -0.040 -1.504
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total augmentation occupancy for first ion, spin component: 2
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-0.006 -0.004 -0.005 -0.003 -0.037 0.001 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1102.08957 1843.94844 234.30632 264.30309 -457.93855 -207.02378
Hartree 1729.06982 2245.26899 1106.02447 175.64602 -353.05817 -182.98805
E(xc) -214.12696 -213.06552 -214.36988 0.50199 -0.12044 0.03109
Local -3392.64113 -4635.42114 -1931.65672 -435.81928 805.38089 395.72510
n-local -84.02921 -84.16018 -93.72110 0.11920 -3.93914 -0.92361
augment 12.70538 12.51678 15.92006 0.00843 0.87604 -0.31447
Kinetic 843.65776 827.14040 879.51524 -6.61371 8.40013 -3.94880
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3306065 -2.8280683 -3.0374742 -1.8542772 -0.3992488 0.5574888
in kB -0.3111704 -0.3775889 -0.4055477 -0.2475734 -0.0533056 0.0744330
external PRESSURE = -0.3647690 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.169E+03 -.238E+02 -.444E+02 0.165E+03 0.259E+02 0.462E+02 0.410E+01 -.136E+01 -.125E+01 0.585E-04 -.286E-04 0.199E-04
-.105E+03 0.439E+02 0.985E+02 0.106E+03 -.477E+02 -.985E+02 -.195E+01 0.297E+01 -.101E+00 0.328E-05 -.102E-04 0.212E-04
-.119E+03 -.145E+03 0.210E+01 0.120E+03 0.146E+03 -.155E+01 -.268E+00 -.537E+00 -.356E+00 -.233E-04 -.528E-04 -.770E-05
0.107E+03 0.138E+03 -.101E+03 -.114E+03 -.140E+03 0.103E+03 0.638E+01 0.212E+01 -.279E+01 0.807E-04 0.297E-04 -.391E-04
-.527E+02 -.106E+03 0.287E+01 0.539E+02 0.110E+03 -.218E+01 -.157E+01 -.429E+01 -.812E+00 0.728E-04 0.811E-04 0.449E-05
0.126E+03 -.171E+03 -.201E+02 -.128E+03 0.177E+03 0.205E+02 0.268E+01 -.656E+01 -.472E+00 -.336E-05 0.606E-04 0.536E-05
0.163E+02 -.321E+01 0.731E+02 -.193E+02 0.305E+01 -.776E+02 0.344E+01 0.650E-01 0.419E+01 0.946E-05 -.645E-06 0.103E-04
-.272E+01 -.660E+02 0.334E+02 0.157E+01 0.705E+02 -.367E+02 0.139E+01 -.465E+01 0.290E+01 -.193E-05 -.877E-05 0.293E-06
-.450E+02 -.324E+02 -.488E+02 0.480E+02 0.335E+02 0.541E+02 -.269E+01 -.143E+01 -.498E+01 -.927E-05 -.114E-04 -.648E-05
0.700E+01 0.714E+02 -.403E+02 -.647E+01 -.763E+02 0.427E+02 -.278E+00 0.501E+01 -.266E+01 0.337E-05 0.156E-05 -.454E-05
0.292E+02 -.168E+02 -.687E+02 -.305E+02 0.203E+02 0.723E+02 0.137E+01 -.390E+01 -.365E+01 0.971E-05 0.361E-05 -.479E-05
0.643E+02 0.313E+02 0.312E+02 -.683E+02 -.314E+02 -.349E+02 0.413E+01 -.180E+00 0.386E+01 0.570E-05 -.184E-06 -.270E-05
-.591E+02 0.953E+01 0.422E+01 0.641E+02 -.111E+02 -.444E+01 -.490E+01 0.166E+01 0.378E+00 0.316E-04 0.875E-05 -.993E-07
0.542E+01 -.355E+02 0.550E+02 -.619E+01 0.379E+02 -.599E+02 0.662E+00 -.221E+01 0.480E+01 0.903E-05 0.205E-04 -.175E-04
0.403E+01 -.475E+02 -.437E+02 -.460E+01 0.510E+02 0.477E+02 0.544E+00 -.356E+01 -.406E+01 0.117E-04 0.231E-04 0.128E-04
0.806E+02 -.170E+02 0.297E+01 -.861E+02 0.169E+02 -.327E+01 0.563E+01 0.423E+00 0.374E+00 0.316E-06 0.511E-05 -.111E-05
0.225E+01 -.490E+02 -.637E+02 -.936E+00 0.511E+02 0.684E+02 -.155E+01 -.216E+01 -.483E+01 0.963E-06 -.416E-05 -.784E-05
0.472E+01 -.611E+02 0.458E+02 -.289E+01 0.644E+02 -.498E+02 -.207E+01 -.325E+01 0.405E+01 0.137E-06 -.392E-05 0.481E-05
-.203E+03 0.204E+03 0.248E+02 0.229E+03 -.229E+03 -.340E+02 -.269E+02 0.251E+02 0.923E+01 0.359E-04 0.357E-04 0.208E-04
0.130E+03 0.156E+03 -.142E+02 -.153E+03 -.188E+03 0.164E+02 0.230E+02 0.335E+02 -.213E+01 -.112E-04 -.191E-04 0.644E-06
0.149E+03 0.561E+02 0.605E+02 -.168E+03 -.839E+02 -.689E+02 0.184E+02 0.287E+02 0.833E+01 0.609E-04 0.468E-05 0.116E-04
-----------------------------------------------------------------------------------------------
-.296E+02 -.654E+02 -.100E+02 -.284E-13 0.853E-13 0.000E+00 0.296E+02 0.654E+02 0.100E+02 0.345E-03 0.135E-03 0.204E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15279 9.79949 10.49648 0.802124 0.720650 0.496375
6.87887 11.06851 9.26609 -0.832647 -0.774678 -0.136275
7.31932 12.27349 9.62762 -0.038199 0.596312 0.191446
4.76170 7.85850 11.38599 -0.018044 0.025566 -0.069652
24.53067 10.19178 9.74022 -0.335394 -0.942666 -0.117162
4.09566 11.49164 10.34958 -0.221209 -0.147789 -0.049846
6.18480 11.05427 8.40409 0.484626 -0.091631 -0.244358
7.05692 13.16969 9.05350 0.240968 -0.127518 -0.338225
7.82195 12.52481 10.55761 0.252582 -0.333546 0.279394
4.83014 6.88439 11.89553 0.246082 0.092195 -0.224041
4.51021 8.64827 12.12499 0.112493 -0.371951 -0.034654
3.95674 7.87404 10.62989 0.164586 -0.267562 0.193104
25.59015 9.84444 9.66917 0.052312 0.060232 0.155664
24.39289 10.66702 8.74637 -0.107544 0.209321 -0.039196
24.42524 10.92605 10.56644 -0.022099 -0.069405 -0.067002
2.99788 11.41770 10.27999 0.131898 0.280758 0.077046
4.41154 11.91721 11.32407 -0.233448 -0.029735 -0.170238
4.50190 12.12896 9.54520 -0.243054 0.047499 0.072970
6.04196 8.17045 10.72162 -0.166105 -0.463051 0.045015
23.73320 9.05782 9.82835 0.417813 0.739729 0.056974
4.57897 10.14758 10.20819 -0.687740 0.847270 -0.077339
-----------------------------------------------------------------------------------
total drift: -0.007856 -0.002764 -0.014411
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.5718305911 eV
energy without entropy= -110.5500144409 energy(sigma->0) = -110.56455854
d Force = 0.4573562E-01[ 0.555E-02, 0.859E-01] d Energy = 0.4519539E-01 0.540E-03
d Force = 0.1272106E+02[ 0.128E+02, 0.127E+02] d Ewald = 0.1271907E+02 0.198E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7770707E-01 (-0.9247504E+00)
number of electron 54.0000004 magnetization 1.7293736
augmentation part 2.3644388 magnetization 0.1563447
free energy = -0.110649531567E+03 energy without entropy= -0.110630582006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1230446E-01 (-0.1899553E-01)
number of electron 54.0000004 magnetization 1.7290902
augmentation part 2.3634697 magnetization 0.1758539
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8821
0.8821
free energy = -0.110661836028E+03 energy without entropy= -0.110639919803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1943346E-02 (-0.6830649E-03)
number of electron 54.0000004 magnetization 1.7301507
augmentation part 2.3624691 magnetization 0.1623246
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
1.3912 0.7230
free energy = -0.110659892682E+03 energy without entropy= -0.110640572612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1742183E-03 (-0.4661382E-03)
number of electron 54.0000004 magnetization 1.7331939
augmentation part 2.3618751 magnetization 0.1345573
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.6922 0.8543 0.8543
free energy = -0.110659718464E+03 energy without entropy= -0.110642943612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7452948E-03 (-0.3140953E-03)
number of electron 54.0000003 magnetization 1.7312545
augmentation part 2.3762978 magnetization 0.3045319
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9756
2.1776 0.9740 0.5019 0.2489
free energy = -0.110660463759E+03 energy without entropy= -0.110625900202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3056925E-02 (-0.2571845E-03)
number of electron 54.0000004 magnetization 1.7307501
augmentation part 2.3667868 magnetization 0.2022273
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9937
2.2777 0.9490 0.9490 0.3964 0.3964
free energy = -0.110657406834E+03 energy without entropy= -0.110633075593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2280852E-02 (-0.7144631E-04)
number of electron 54.0000004 magnetization 1.7312676
augmentation part 2.3626332 magnetization 0.1566405
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
2.3998 1.4116 1.2668 0.6576 0.3819 0.3819
free energy = -0.110659687686E+03 energy without entropy= -0.110640673226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8577929E-03 (-0.1599712E-04)
number of electron 54.0000004 magnetization 1.7311775
augmentation part 2.3643885 magnetization 0.1792698
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0207
2.3612 1.3131 1.3131 0.7030 0.7030 0.3756 0.3756
free energy = -0.110660545479E+03 energy without entropy= -0.110638840263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5937079E-04 (-0.1328513E-04)
number of electron 54.0000004 magnetization 1.7312009
augmentation part 2.3638196 magnetization 0.1718763
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9604
2.3438 1.0703 1.0703 0.9146 0.9146 0.6162 0.3767 0.3767
free energy = -0.110660604850E+03 energy without entropy= -0.110639792697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3020202E-04 (-0.3968132E-05)
number of electron 54.0000004 magnetization 1.7312037
augmentation part 2.3638041 magnetization 0.1713138
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0239
2.3623 1.2772 1.2772 1.1353 1.1353 0.3761 0.3761 0.6378 0.6378
free energy = -0.110660635052E+03 energy without entropy= -0.110639863985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2214553E-04 (-0.3119992E-06)
number of electron 54.0000004 magnetization 1.7312009
augmentation part 2.3638202 magnetization 0.1714629
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
2.3624 1.3627 1.3627 1.1423 1.1423 0.6312 0.6312 0.3759 0.3759 0.1964
free energy = -0.110660612906E+03 energy without entropy= -0.110639824162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.4384440E-04 (-0.3110469E-06)
number of electron 54.0000004 magnetization 1.7312385
augmentation part 2.3638194 magnetization 0.1713935
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
2.3736 2.1074 2.1074 1.1865 1.1865 0.8619 0.8619 0.3763 0.3763 0.5960
0.5960
free energy = -0.110660569062E+03 energy without entropy= -0.110639791582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9126886E-04 (-0.1145950E-04)
number of electron 54.0000004 magnetization 1.7313624
augmentation part 2.3637908 magnetization 0.1712027
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2101
2.3279 2.3279 2.4187 1.3931 1.3931 1.0044 1.0044 0.3763 0.3763 0.6136
0.6425 0.6425
free energy = -0.110660660331E+03 energy without entropy= -0.110639918404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3237643E-04 (-0.8694685E-05)
number of electron 54.0000004 magnetization 1.7315045
augmentation part 2.3637573 magnetization 0.1710255
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
2.3762 2.3762 2.4901 1.5201 1.4953 1.0206 1.0206 0.3763 0.3763 0.7932
0.7932 0.6213 0.6213
free energy = -0.110660692707E+03 energy without entropy= -0.110639991654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2072324E-04 (-0.7294896E-05)
number of electron 54.0000004 magnetization 1.7316043
augmentation part 2.3637119 magnetization 0.1707901
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
2.3450 2.3450 2.5171 1.8138 1.4364 1.1533 1.1533 0.3763 0.3763 0.8633
0.6700 0.6700 0.6985 0.6431
free energy = -0.110660713431E+03 energy without entropy= -0.110640052643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 16) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9429566E-04 (-0.5195602E-06)
number of electron 54.0000004 magnetization 1.7316974
augmentation part 2.3637534 magnetization 0.1713200
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
2.3618 2.3618 2.2390 2.0226 2.0226 1.2803 1.0097 1.0097 0.3763 0.3763
0.7878 0.6626 0.6626 0.6890 0.6132
free energy = -0.110660807726E+03 energy without entropy= -0.110640099759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2058119E-04 (-0.3067124E-06)
number of electron 54.0000004 magnetization 1.7317882
augmentation part 2.3637514 magnetization 0.1713040
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
2.3690 2.3690 2.4011 2.4011 1.5662 1.5662 1.1065 1.1065 0.3763 0.3763
0.8210 0.7835 0.7835 0.6435 0.6435 0.6136
free energy = -0.110660828307E+03 energy without entropy= -0.110640131893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1679947E-04 (-0.8525780E-07)
number of electron 54.0000004 magnetization 1.7319168
augmentation part 2.3637381 magnetization 0.1713090
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
2.3685 2.3685 2.8073 2.3905 1.6789 1.6789 0.9977 0.9977 1.0300 1.0300
0.3763 0.3763 0.7373 0.7373 0.6530 0.6530 0.6128
free energy = -0.110660845107E+03 energy without entropy= -0.110640164478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1976529E-04 (-0.7472582E-07)
number of electron 54.0000004 magnetization 1.7320302
augmentation part 2.3637269 magnetization 0.1713574
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
3.7352 2.3679 2.3679 2.5280 1.6521 1.6521 1.6381 1.0705 1.0705 1.0101
0.3763 0.3763 0.7777 0.7777 0.6501 0.6501 0.6563 0.6175
free energy = -0.110660864872E+03 energy without entropy= -0.110640193341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1383612E-04 (-0.5949966E-07)
number of electron 54.0000004 magnetization 1.7320972
augmentation part 2.3637405 magnetization 0.1716126
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
4.5319 2.3684 2.3684 2.6352 1.8776 1.6295 1.6295 1.0549 1.0549 1.0828
0.3763 0.3763 0.8492 0.8492 0.6821 0.6821 0.6478 0.6478 0.6124
free energy = -0.110660878708E+03 energy without entropy= -0.110640184440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7480139E-05 (-0.2572608E-07)
number of electron 54.0000004 magnetization 1.7320972
augmentation part 2.3637405 magnetization 0.1716126
free energy = -0.110660886188E+03 energy without entropy= -0.110640186872E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6148 2 -59.4594 3 -59.6381 4 -60.0031 5 -59.2245
6 -60.1125 7 -42.7194 8 -42.7946 9 -42.8550 10 -42.3041
11 -42.2959 12 -42.1625 13 -42.0505 14 -41.8601 15 -41.2739
16 -42.4170 17 -42.4049 18 -42.3918 19 -81.0705 20 -79.6261
21 -81.1056
E-fermi : -4.5252 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 -26.1278 1.00000
2 -25.3623 1.00000
3 -24.1813 1.00000
4 -19.6207 1.00000
5 -17.3842 1.00000
6 -17.1600 1.00000
7 -15.7578 1.00000
8 -15.0937 1.00000
9 -13.3948 1.00000
10 -12.1525 1.00000
11 -11.9947 1.00000
12 -11.6754 1.00000
13 -11.5006 1.00000
14 -10.9821 1.00000
15 -10.7289 1.00000
16 -10.6130 1.00000
17 -10.5813 1.00000
18 -10.3460 1.00000
19 -9.4203 1.00000
20 -9.2487 1.00000
21 -8.2715 1.00000
22 -7.9603 1.00000
23 -7.7487 1.00000
24 -7.5424 1.00000
25 -7.2651 1.00000
26 -6.4451 1.00000
27 -5.3902 1.00000
28 -4.6238 0.86617
29 -2.4239 -0.00000
30 -1.1704 -0.00000
31 -0.6841 -0.00000
32 -0.5763 -0.00000
33 -0.2795 -0.00000
34 -0.1965 -0.00000
35 -0.0817 -0.00000
36 0.0803 -0.00000
37 0.1442 -0.00000
38 0.1770 -0.00000
39 0.2673 -0.00000
40 0.3061 -0.00000
41 0.3518 -0.00000
42 0.3961 -0.00000
43 0.4294 -0.00000
44 0.4603 -0.00000
45 0.4691 -0.00000
46 0.5485 -0.00000
47 0.5646 -0.00000
48 0.5831 -0.00000
49 0.5856 -0.00000
50 0.6148 -0.00000
51 0.6509 -0.00000
52 0.6647 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0574 1.00000
2 -25.2746 1.00000
3 -23.2687 1.00000
4 -19.5684 1.00000
5 -17.3653 1.00000
6 -17.1341 1.00000
7 -15.4375 1.00000
8 -15.0189 1.00000
9 -13.2860 1.00000
10 -12.1008 1.00000
11 -11.9099 1.00000
12 -11.6418 1.00000
13 -11.4408 1.00000
14 -10.9459 1.00000
15 -10.6940 1.00000
16 -10.5795 1.00000
17 -10.2590 1.00000
18 -9.9609 1.00000
19 -9.0849 1.00000
20 -8.9968 1.00000
21 -8.2014 1.00000
22 -7.8654 1.00000
23 -7.5875 1.00000
24 -7.4719 1.00000
25 -7.1971 1.00000
26 -4.9725 1.00346
27 -4.4254 0.13037
28 -3.1359 -0.00000
29 -2.3497 -0.00000
30 -0.9972 -0.00000
31 -0.5807 -0.00000
32 -0.4911 -0.00000
33 -0.1614 -0.00000
34 -0.1292 -0.00000
35 -0.0455 -0.00000
36 0.1348 -0.00000
37 0.1805 -0.00000
38 0.2387 -0.00000
39 0.2779 -0.00000
40 0.3241 -0.00000
41 0.3473 -0.00000
42 0.4141 -0.00000
43 0.4338 -0.00000
44 0.4543 -0.00000
45 0.4684 -0.00000
46 0.5311 -0.00000
47 0.5599 -0.00000
48 0.5681 -0.00000
49 0.5722 -0.00000
50 0.6040 -0.00000
51 0.6197 -0.00000
52 0.6841 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.762 27.579 -0.006 0.001 0.005 -0.011 0.002 0.010
27.579 38.494 -0.008 0.002 0.007 -0.016 0.003 0.013
-0.006 -0.008 4.379 0.003 -0.002 8.171 0.006 -0.003
0.001 0.002 0.003 4.382 0.002 0.006 8.176 0.004
0.005 0.007 -0.002 0.002 4.380 -0.003 0.004 8.172
-0.011 -0.016 8.171 0.006 -0.003 15.254 0.012 -0.005
0.002 0.003 0.006 8.176 0.004 0.012 15.263 0.007
0.010 0.013 -0.003 0.004 8.172 -0.005 0.007 15.256
pseudopotential strength for first ion, spin component: 2
19.704 27.499 -0.013 -0.017 -0.001 -0.025 -0.033 -0.002
27.499 38.383 -0.018 -0.024 -0.002 -0.034 -0.045 -0.003
-0.013 -0.018 4.359 -0.002 -0.002 8.134 -0.004 -0.004
-0.017 -0.024 -0.002 4.352 -0.002 -0.004 8.120 -0.004
-0.001 -0.002 -0.002 -0.002 4.358 -0.004 -0.004 8.131
-0.025 -0.034 8.134 -0.004 -0.004 15.185 -0.007 -0.007
-0.033 -0.045 -0.004 8.120 -0.004 -0.007 15.160 -0.008
-0.002 -0.003 -0.004 -0.004 8.131 -0.007 -0.008 15.181
total augmentation occupancy for first ion, spin component: 1
8.926 -4.452 -1.214 -1.131 -2.394 0.477 0.324 0.943
-4.452 2.542 0.892 0.740 1.589 -0.316 -0.163 -0.573
-1.214 0.892 5.181 -1.167 0.016 -1.631 0.407 0.047
-1.131 0.740 -1.167 2.434 0.013 0.408 -0.555 -0.013
-2.394 1.589 0.016 0.013 4.682 0.043 -0.017 -1.447
0.477 -0.316 -1.631 0.408 0.043 0.541 -0.137 -0.026
0.324 -0.163 0.407 -0.555 -0.017 -0.137 0.152 0.018
0.943 -0.573 0.047 -0.013 -1.447 -0.026 0.018 0.478
total augmentation occupancy for first ion, spin component: 2
0.564 -0.368 0.017 -0.047 -0.006 -0.014 -0.025 -0.007
-0.368 0.310 0.061 0.249 0.080 0.001 -0.002 -0.003
0.017 0.061 0.148 0.126 0.059 -0.045 0.004 -0.006
-0.047 0.249 0.126 0.493 0.154 0.000 -0.042 -0.003
-0.006 0.080 0.059 0.154 0.149 -0.006 -0.002 -0.037
-0.014 0.001 -0.045 0.000 -0.006 0.016 -0.004 0.001
-0.025 -0.002 0.004 -0.042 -0.002 -0.004 0.008 -0.002
-0.007 -0.003 -0.006 -0.003 -0.037 0.001 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1103.15569 1832.47087 236.97044 259.90491 -456.83079 -210.05367
Hartree 1730.53518 2237.39937 1104.89007 172.04894 -350.57412 -184.18237
E(xc) -214.13750 -213.08038 -214.37667 0.49550 -0.11641 0.03329
Local -3394.79740 -4616.61634 -1932.86884 -428.24175 801.12856 399.72328
n-local -84.42776 -84.60553 -93.76451 0.17679 -3.98082 -1.16198
augment 12.71841 12.54351 15.93261 0.02924 0.89368 -0.27842
Kinetic 843.62772 827.40443 879.52266 -6.40211 8.66920 -3.57284
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3815166 -3.5399293 -2.7500794 -1.9884796 -0.8106922 0.5072874
in kB -0.3179677 -0.4726329 -0.3671762 -0.2654914 -0.1082394 0.0677304
external PRESSURE = -0.3859256 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.163E+03 -.224E+02 -.463E+02 0.161E+03 0.247E+02 0.478E+02 0.316E+01 -.192E+01 -.897E+00 0.827E-04 0.169E-03 0.118E-03
-.104E+03 0.423E+02 0.983E+02 0.106E+03 -.455E+02 -.982E+02 -.160E+01 0.333E+01 -.351E-01 0.465E-04 -.181E-03 0.219E-03
-.121E+03 -.141E+03 0.249E+01 0.121E+03 0.142E+03 -.216E+01 -.572E+00 -.839E+00 -.448E+00 0.104E-03 -.148E-03 0.670E-04
0.106E+03 0.137E+03 -.101E+03 -.113E+03 -.139E+03 0.103E+03 0.636E+01 0.214E+01 -.279E+01 0.189E-03 0.189E-03 0.129E-04
-.535E+02 -.106E+03 0.395E+01 0.547E+02 0.110E+03 -.312E+01 -.171E+01 -.412E+01 -.575E+00 0.224E-03 0.440E-03 -.114E-03
0.125E+03 -.171E+03 -.202E+02 -.128E+03 0.178E+03 0.206E+02 0.273E+01 -.642E+01 -.465E+00 0.409E-03 -.346E-03 0.224E-04
0.156E+02 -.354E+01 0.736E+02 -.186E+02 0.344E+01 -.782E+02 0.337E+01 -.231E-01 0.433E+01 0.392E-04 -.140E-04 0.488E-04
-.238E+01 -.658E+02 0.340E+02 0.116E+01 0.705E+02 -.374E+02 0.150E+01 -.469E+01 0.300E+01 0.412E-04 -.561E-05 -.534E-06
-.444E+02 -.325E+02 -.493E+02 0.474E+02 0.337E+02 0.548E+02 -.264E+01 -.148E+01 -.510E+01 0.330E-04 -.233E-04 0.185E-04
0.624E+01 0.716E+02 -.398E+02 -.567E+01 -.766E+02 0.422E+02 -.346E+00 0.503E+01 -.261E+01 0.442E-04 0.272E-04 0.245E-05
0.294E+02 -.165E+02 -.686E+02 -.307E+02 0.201E+02 0.723E+02 0.141E+01 -.388E+01 -.371E+01 0.818E-04 0.378E-04 -.323E-04
0.640E+02 0.314E+02 0.317E+02 -.681E+02 -.315E+02 -.355E+02 0.415E+01 -.149E+00 0.394E+01 0.727E-04 0.411E-04 0.128E-04
-.596E+02 0.933E+01 0.399E+01 0.648E+02 -.110E+02 -.422E+01 -.501E+01 0.164E+01 0.345E+00 0.608E-04 0.495E-05 -.368E-04
0.546E+01 -.360E+02 0.549E+02 -.625E+01 0.385E+02 -.598E+02 0.669E+00 -.230E+01 0.480E+01 0.803E-05 0.482E-04 -.846E-04
0.409E+01 -.472E+02 -.434E+02 -.460E+01 0.505E+02 0.471E+02 0.546E+00 -.345E+01 -.394E+01 0.328E-05 0.607E-04 0.218E-04
0.808E+02 -.173E+02 0.264E+01 -.865E+02 0.171E+02 -.295E+01 0.570E+01 0.374E+00 0.345E+00 0.112E-03 -.407E-04 -.555E-06
0.236E+01 -.494E+02 -.635E+02 -.103E+01 0.516E+02 0.682E+02 -.152E+01 -.222E+01 -.482E+01 0.105E-03 -.553E-04 -.358E-05
0.443E+01 -.614E+02 0.458E+02 -.259E+01 0.647E+02 -.499E+02 -.205E+01 -.328E+01 0.405E+01 0.876E-04 -.411E-04 0.919E-05
-.202E+03 0.199E+03 0.255E+02 0.229E+03 -.224E+03 -.351E+02 -.270E+02 0.246E+02 0.956E+01 0.300E-03 0.509E-03 0.116E-03
0.131E+03 0.156E+03 -.151E+02 -.154E+03 -.189E+03 0.176E+02 0.234E+02 0.336E+02 -.255E+01 -.646E-04 -.190E-03 -.158E-03
0.146E+03 0.590E+02 0.588E+02 -.164E+03 -.877E+02 -.672E+02 0.177E+02 0.291E+02 0.849E+01 0.538E-03 -.410E-04 0.182E-03
-----------------------------------------------------------------------------------------------
-.283E+02 -.651E+02 -.109E+02 -.284E-13 -.185E-12 -.142E-13 0.283E+02 0.651E+02 0.109E+02 0.252E-02 0.443E-03 0.420E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15021 9.81599 10.49722 0.348620 0.356152 0.560691
6.87935 11.04925 9.26235 -0.320703 0.140954 0.100882
7.33681 12.26534 9.63004 -0.500169 -0.342841 -0.120599
4.76837 7.85124 11.38839 0.095228 0.000706 -0.104643
24.53248 10.18493 9.73384 -0.502236 -0.532987 0.262565
4.07898 11.50158 10.35163 -0.161172 0.115409 -0.011372
6.20983 11.05182 8.38629 0.372088 -0.124557 -0.282988
7.06547 13.14723 9.05043 0.268411 0.065721 -0.437597
7.82174 12.51899 10.56281 0.326274 -0.314506 0.416068
4.84881 6.87410 11.88937 0.225171 0.086402 -0.205663
4.50977 8.63030 12.13214 0.098400 -0.293355 -0.001318
3.97114 7.86127 10.63020 0.030272 -0.255523 0.132980
25.58820 9.84687 9.66992 0.222178 -0.034375 0.122202
24.39437 10.66985 8.74763 -0.119258 0.194150 -0.136347
24.42413 10.92589 10.56745 0.030418 -0.225592 -0.259622
2.98533 11.43581 10.28742 -0.035195 0.232567 0.041339
4.38944 11.93757 11.32160 -0.186354 -0.040319 -0.098902
4.48033 12.14276 9.55014 -0.208529 0.091353 0.000121
6.04254 8.17588 10.72188 -0.109601 -0.128099 0.006440
23.73326 9.05956 9.83086 0.369828 0.596393 -0.000159
4.56295 10.16985 10.20938 -0.243674 0.412346 0.015922
-----------------------------------------------------------------------------------
total drift: 0.001378 -0.007460 -0.017798
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.6608861884 eV
energy without entropy= -110.6401868720 energy(sigma->0) = -110.65398642
d Force = 0.8934017E-01[ 0.626E-01, 0.116E+00] d Energy = 0.8905560E-01 0.285E-03
d Force = 0.7747898E+01[ 0.774E+01, 0.775E+01] d Ewald = 0.7747364E+01 0.534E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.089056 1 .order -0.089340 -0.116061 -0.062620
(g-gl).g = 0.344E+00 g.g = 0.380E+00 gl.gl = 0.278E+00
g(Force) = 0.380E+00 g(Stress)= 0.000E+00 ortho = 0.952E-02
gamma = 1.23985
trial = 0.29620
opt step = 0.67032 (harmonic = 0.64327) maximal distance =0.05665005
next E = -110.699860 (d E = -0.12803)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2013761E-01 (-0.1472657E+01)
number of electron 53.9999955 magnetization 1.7340055
augmentation part 2.3658311 magnetization 0.1490026
free energy = -0.110681016318E+03 energy without entropy= -0.110665031236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1970806E-01 (-0.3031762E-01)
number of electron 53.9999954 magnetization 1.7338211
augmentation part 2.3655429 magnetization 0.1754361
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8523
0.8523
free energy = -0.110700724381E+03 energy without entropy= -0.110680006322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3071158E-02 (-0.1051305E-02)
number of electron 53.9999954 magnetization 1.7336941
augmentation part 2.3652013 magnetization 0.1729715
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
0.7991 1.4478
free energy = -0.110697653223E+03 energy without entropy= -0.110679114092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9761395E-03 (-0.8683137E-03)
number of electron 53.9999955 magnetization 1.7344748
augmentation part 2.3577379 magnetization 0.0618520
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7952
1.4639 0.6924 0.2291
free energy = -0.110698629363E+03 energy without entropy= -0.110693250214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1098713E-02 (-0.1571499E-03)
number of electron 53.9999955 magnetization 1.7368561
augmentation part 2.3605473 magnetization 0.0919421
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9652
2.1479 0.8192 0.4469 0.4469
free energy = -0.110697530649E+03 energy without entropy= -0.110687820552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1003803E-02 (-0.2256342E-03)
number of electron 53.9999954 magnetization 1.7357767
augmentation part 2.3698769 magnetization 0.2203018
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9404
2.0005 1.2010 0.6589 0.4208 0.4208
free energy = -0.110696526847E+03 energy without entropy= -0.110671579289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1632562E-02 (-0.8022278E-04)
number of electron 53.9999954 magnetization 1.7364707
augmentation part 2.3650439 magnetization 0.1627902
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
2.0523 2.0523 0.9859 0.6137 0.3998 0.3998
free energy = -0.110698159408E+03 energy without entropy= -0.110680251666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1142522E-03 (-0.6676055E-04)
number of electron 53.9999954 magnetization 1.7369875
augmentation part 2.3653945 magnetization 0.1672887
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
2.7121 1.9024 1.2743 0.4016 0.4016 0.7580 0.6032
free energy = -0.110698273660E+03 energy without entropy= -0.110679767335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4311864E-03 (-0.4681505E-04)
number of electron 53.9999954 magnetization 1.7367662
augmentation part 2.3658956 magnetization 0.1744849
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
2.2200 1.3685 1.3685 1.0096 0.4006 0.4006 0.8382 0.6060
free energy = -0.110698704847E+03 energy without entropy= -0.110679343161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9414702E-04 (-0.5721571E-04)
number of electron 53.9999954 magnetization 1.7366288
augmentation part 2.3657576 magnetization 0.1722914
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
2.3130 1.8119 1.8119 1.1569 1.1569 0.4009 0.4009 0.6090 0.6820
free energy = -0.110698798994E+03 energy without entropy= -0.110679697021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5262432E-05 (-0.3929288E-04)
number of electron 53.9999954 magnetization 1.7366423
augmentation part 2.3655624 magnetization 0.1696177
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
2.3568 2.3568 2.3740 1.2489 1.2489 0.4009 0.4009 0.6940 0.6940 0.5961
free energy = -0.110698804256E+03 energy without entropy= -0.110680017450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3868435E-03 (-0.9327006E-04)
number of electron 53.9999954 magnetization 1.7368453
augmentation part 2.3654847 magnetization 0.1690416
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
2.5199 2.5199 2.4404 1.5554 1.2287 0.4009 0.4009 0.7901 0.7901 0.6388
0.6177
free energy = -0.110698417413E+03 energy without entropy= -0.110679723776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5030365E-03 (-0.1025925E-04)
number of electron 53.9999954 magnetization 1.7370868
augmentation part 2.3656972 magnetization 0.1718870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
2.5492 2.5492 2.4843 1.5380 1.5380 0.4009 0.4009 0.9911 0.9911 0.6659
0.5969 0.6242
free energy = -0.110698920449E+03 energy without entropy= -0.110679932108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1134539E-03 (-0.2679887E-05)
number of electron 53.9999954 magnetization 1.7372871
augmentation part 2.3655851 magnetization 0.1709572
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
2.5592 2.5592 2.5602 1.7407 1.7407 0.4009 0.4009 1.0363 1.0363 0.7053
0.7053 0.6003 0.6003
free energy = -0.110699033903E+03 energy without entropy= -0.110680174130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6810339E-04 (-0.7155625E-06)
number of electron 53.9999955 magnetization 1.7375120
augmentation part 2.3655512 magnetization 0.1708899
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
2.5575 2.5575 2.6104 2.1825 1.6820 0.4009 0.4009 1.0618 0.9720 0.9720
0.7882 0.6349 0.6349 0.5892
free energy = -0.110699102006E+03 energy without entropy= -0.110680275319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4615703E-04 (-0.2123976E-06)
number of electron 53.9999955 magnetization 1.7377404
augmentation part 2.3655337 magnetization 0.1710818
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
2.5579 2.5579 2.8928 2.4602 1.7257 0.4009 0.4009 1.1448 1.0323 1.0323
0.9498 0.6725 0.6725 0.6004 0.6004
free energy = -0.110699148163E+03 energy without entropy= -0.110680336260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3533022E-04 (-0.1304756E-06)
number of electron 53.9999955 magnetization 1.7379401
augmentation part 2.3655301 magnetization 0.1714209
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
2.5589 2.5589 3.0882 2.5295 1.7935 0.4009 0.4009 1.0944 1.0944 1.1815
1.0354 0.7624 0.7624 0.6203 0.6203 0.6032
free energy = -0.110699183494E+03 energy without entropy= -0.110680354753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2681211E-04 (-0.7982103E-07)
number of electron 53.9999955 magnetization 1.7381685
augmentation part 2.3655595 magnetization 0.1720611
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
3.5910 2.5583 2.5583 2.5688 1.8612 1.3913 1.3913 1.2037 0.4009 0.4009
0.9291 0.9291 0.7454 0.7454 0.6007 0.6147 0.6147
free energy = -0.110699210306E+03 energy without entropy= -0.110680329296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2636253E-04 (-0.9996497E-07)
number of electron 53.9999955 magnetization 1.7382890
augmentation part 2.3655641 magnetization 0.1722533
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
4.2930 2.5587 2.5587 2.5877 2.0414 1.6472 1.2649 0.4009 0.4009 1.0400
1.0400 0.9266 0.9266 0.7772 0.6842 0.6100 0.6090 0.6090
free energy = -0.110699236668E+03 energy without entropy= -0.110680350230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1219211E-04 (-0.4535336E-07)
number of electron 53.9999955 magnetization 1.7384373
augmentation part 2.3655486 magnetization 0.1722207
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
4.9535 2.5583 2.5583 2.7005 2.1197 1.7201 1.4006 1.2342 1.2342 0.4009
0.4009 0.9319 0.8899 0.7875 0.7875 0.6959 0.6017 0.6105 0.6105
free energy = -0.110699248860E+03 energy without entropy= -0.110680385260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1327875E-04 (-0.5217961E-07)
number of electron 53.9999955 magnetization 1.7385291
augmentation part 2.3655528 magnetization 0.1723380
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
5.6944 2.5583 2.5583 2.9883 2.3437 1.9003 1.2619 1.2619 0.4009 0.4009
1.0247 1.0247 1.0543 0.8514 0.7784 0.7784 0.6485 0.6117 0.6007 0.6007
free energy = -0.110699262139E+03 energy without entropy= -0.110680394189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 22) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6664727E-05 (-0.2359662E-07)
number of electron 53.9999955 magnetization 1.7385291
augmentation part 2.3655528 magnetization 0.1723380
free energy = -0.110699268804E+03 energy without entropy= -0.110680397525E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6270 2 -59.4905 3 -59.6904 4 -59.9654 5 -59.2436
6 -60.0465 7 -42.7658 8 -42.8800 9 -42.9624 10 -42.2840
11 -42.3034 12 -42.1822 13 -42.1609 14 -41.8954 15 -41.1473
16 -42.4096 17 -42.3455 18 -42.3380 19 -81.0290 20 -79.6801
21 -81.0768
E-fermi : -4.5721 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 -26.0872 1.00000
2 -25.3363 1.00000
3 -24.2849 1.00000
4 -19.5732 1.00000
5 -17.3370 1.00000
6 -17.1297 1.00000
7 -15.7788 1.00000
8 -15.1723 1.00000
9 -13.4023 1.00000
10 -12.1302 1.00000
11 -12.0124 1.00000
12 -11.6169 1.00000
13 -11.4892 1.00000
14 -10.9620 1.00000
15 -10.7262 1.00000
16 -10.6662 1.00000
17 -10.6010 1.00000
18 -10.3111 1.00000
19 -9.4818 1.00000
20 -9.3345 1.00000
21 -8.2651 1.00000
22 -7.9153 1.00000
23 -7.6826 1.00000
24 -7.5017 1.00000
25 -7.1987 1.00000
26 -6.5021 1.00000
27 -5.4049 1.00000
28 -4.6719 0.86946
29 -2.5620 -0.00000
30 -1.0990 -0.00000
31 -0.6778 -0.00000
32 -0.5684 -0.00000
33 -0.2730 -0.00000
34 -0.1939 -0.00000
35 -0.0750 -0.00000
36 0.0800 -0.00000
37 0.1558 -0.00000
38 0.1865 -0.00000
39 0.2834 -0.00000
40 0.3186 -0.00000
41 0.3610 -0.00000
42 0.4057 -0.00000
43 0.4368 -0.00000
44 0.4686 -0.00000
45 0.4786 -0.00000
46 0.5582 -0.00000
47 0.5763 -0.00000
48 0.5931 -0.00000
49 0.5967 -0.00000
50 0.6258 -0.00000
51 0.6597 -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 -26.0166 1.00000
2 -25.2438 1.00000
3 -23.3695 1.00000
4 -19.5229 1.00000
5 -17.3164 1.00000
6 -17.1041 1.00000
7 -15.4544 1.00000
8 -15.0990 1.00000
9 -13.2904 1.00000
10 -12.0728 1.00000
11 -11.9343 1.00000
12 -11.5846 1.00000
13 -11.4278 1.00000
14 -10.9268 1.00000
15 -10.7017 1.00000
16 -10.5609 1.00000
17 -10.2204 1.00000
18 -10.0385 1.00000
19 -9.1715 1.00000
20 -9.0564 1.00000
21 -8.1861 1.00000
22 -7.8225 1.00000
23 -7.5184 1.00000
24 -7.4346 1.00000
25 -7.1307 1.00000
26 -4.9927 1.00565
27 -4.4702 0.12489
28 -3.1676 -0.00000
29 -2.4918 -0.00000
30 -0.9319 -0.00000
31 -0.5671 -0.00000
32 -0.4833 -0.00000
33 -0.1608 -0.00000
34 -0.1228 -0.00000
35 -0.0423 -0.00000
36 0.1372 -0.00000
37 0.1805 -0.00000
38 0.2372 -0.00000
39 0.2771 -0.00000
40 0.3225 -0.00000
41 0.3533 -0.00000
42 0.4129 -0.00000
43 0.4330 -0.00000
44 0.4513 -0.00000
45 0.4678 -0.00000
46 0.5285 -0.00000
47 0.5565 -0.00000
48 0.5648 -0.00000
49 0.5705 -0.00000
50 0.6030 -0.00000
51 0.6179 -0.00000
52 0.6808 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.762 27.579 -0.005 0.002 0.005 -0.010 0.003 0.010
27.579 38.494 -0.007 0.003 0.007 -0.014 0.005 0.013
-0.005 -0.007 4.379 0.003 -0.001 8.170 0.006 -0.002
0.002 0.003 0.003 4.382 0.002 0.006 8.175 0.004
0.005 0.007 -0.001 0.002 4.379 -0.002 0.004 8.171
-0.010 -0.014 8.170 0.006 -0.002 15.253 0.012 -0.004
0.003 0.005 0.006 8.175 0.004 0.012 15.262 0.006
0.010 0.013 -0.002 0.004 8.171 -0.004 0.006 15.254
pseudopotential strength for first ion, spin component: 2
19.703 27.497 -0.013 -0.017 -0.001 -0.024 -0.032 -0.002
27.497 38.380 -0.017 -0.023 -0.002 -0.033 -0.044 -0.003
-0.013 -0.017 4.358 -0.002 -0.002 8.131 -0.004 -0.003
-0.017 -0.023 -0.002 4.351 -0.002 -0.004 8.118 -0.004
-0.001 -0.002 -0.002 -0.002 4.357 -0.003 -0.004 8.129
-0.024 -0.033 8.131 -0.004 -0.003 15.181 -0.007 -0.006
-0.032 -0.044 -0.004 8.118 -0.004 -0.007 15.156 -0.008
-0.002 -0.003 -0.003 -0.004 8.129 -0.006 -0.008 15.176
total augmentation occupancy for first ion, spin component: 1
8.674 -4.291 -1.052 -1.210 -2.128 0.415 0.350 0.840
-4.291 2.440 0.795 0.781 1.432 -0.281 -0.175 -0.515
-1.052 0.795 5.023 -1.180 0.059 -1.572 0.410 0.030
-1.210 0.781 -1.180 2.477 -0.075 0.411 -0.563 0.015
-2.128 1.432 0.059 -0.075 4.503 0.026 0.011 -1.381
0.415 -0.281 -1.572 0.411 0.026 0.519 -0.137 -0.019
0.350 -0.175 0.410 -0.563 0.011 -0.137 0.154 0.008
0.840 -0.515 0.030 0.015 -1.381 -0.019 0.008 0.452
total augmentation occupancy for first ion, spin component: 2
0.572 -0.372 0.020 -0.054 -0.001 -0.016 -0.022 -0.008
-0.372 0.312 0.060 0.258 0.076 0.001 -0.004 -0.002
0.020 0.060 0.150 0.129 0.060 -0.045 0.004 -0.006
-0.054 0.258 0.129 0.512 0.151 0.000 -0.044 -0.002
-0.001 0.076 0.060 0.151 0.148 -0.007 -0.002 -0.038
-0.016 0.001 -0.045 0.000 -0.007 0.016 -0.004 0.001
-0.022 -0.004 0.004 -0.044 -0.002 -0.004 0.008 -0.002
-0.008 -0.002 -0.006 -0.002 -0.038 0.001 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1104.39682 1818.02126 240.40701 254.19334 -455.36669 -214.14718
Hartree 1732.21306 2227.46530 1103.54865 167.47868 -347.43242 -185.67527
E(xc) -214.15235 -213.10003 -214.38518 0.48810 -0.11183 0.03557
Local -3397.20269 -4592.80391 -1934.65912 -418.53986 795.73239 404.91749
n-local -84.86250 -85.12826 -93.79285 0.23015 -4.01644 -1.46933
augment 12.72363 12.56725 15.95173 0.06175 0.91159 -0.22577
Kinetic 843.53302 827.78130 879.62850 -6.05806 8.95751 -3.01755
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4068562 -4.2529348 -2.3570969 -2.1458834 -1.3258785 0.4179634
in kB -0.3213509 -0.5678296 -0.3147073 -0.2865071 -0.1770244 0.0558043
external PRESSURE = -0.4012959 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.157E+03 -.208E+02 -.487E+02 0.155E+03 0.233E+02 0.498E+02 0.200E+01 -.259E+01 -.415E+00 -.369E-04 0.177E-03 0.106E-03
-.104E+03 0.404E+02 0.983E+02 0.105E+03 -.430E+02 -.980E+02 -.115E+01 0.378E+01 0.263E-01 -.103E-03 -.121E-03 0.205E-03
-.122E+03 -.137E+03 0.295E+01 0.122E+03 0.136E+03 -.288E+01 -.941E+00 -.120E+01 -.546E+00 -.746E-04 -.147E-03 0.782E-04
0.105E+03 0.136E+03 -.100E+03 -.111E+03 -.139E+03 0.103E+03 0.634E+01 0.217E+01 -.279E+01 0.225E-04 0.179E-03 0.388E-04
-.546E+02 -.107E+03 0.539E+01 0.558E+02 0.111E+03 -.440E+01 -.188E+01 -.391E+01 -.278E+00 0.175E-03 0.355E-03 -.264E-04
0.125E+03 -.172E+03 -.204E+02 -.128E+03 0.179E+03 0.209E+02 0.280E+01 -.623E+01 -.448E+00 0.245E-03 -.220E-03 0.408E-04
0.147E+02 -.400E+01 0.741E+02 -.177E+02 0.397E+01 -.789E+02 0.326E+01 -.138E+00 0.450E+01 0.628E-05 -.144E-04 0.511E-04
-.195E+01 -.656E+02 0.347E+02 0.622E+00 0.706E+02 -.384E+02 0.163E+01 -.472E+01 0.314E+01 0.175E-05 -.169E-04 0.820E-05
-.437E+02 -.327E+02 -.498E+02 0.467E+02 0.340E+02 0.556E+02 -.258E+01 -.153E+01 -.524E+01 -.745E-05 -.292E-04 0.187E-04
0.529E+01 0.719E+02 -.392E+02 -.466E+01 -.769E+02 0.416E+02 -.430E+00 0.505E+01 -.255E+01 0.167E-04 0.401E-04 -.281E-05
0.296E+02 -.161E+02 -.685E+02 -.310E+02 0.198E+02 0.723E+02 0.147E+01 -.385E+01 -.378E+01 0.467E-04 0.298E-04 -.345E-04
0.635E+02 0.316E+02 0.323E+02 -.678E+02 -.317E+02 -.363E+02 0.416E+01 -.109E+00 0.404E+01 0.453E-04 0.405E-04 0.200E-04
-.601E+02 0.905E+01 0.370E+01 0.657E+02 -.108E+02 -.392E+01 -.515E+01 0.162E+01 0.300E+00 0.605E-04 0.108E-04 -.191E-04
0.552E+01 -.366E+02 0.547E+02 -.633E+01 0.391E+02 -.598E+02 0.678E+00 -.240E+01 0.480E+01 0.463E-05 0.602E-04 -.812E-04
0.415E+01 -.469E+02 -.430E+02 -.460E+01 0.498E+02 0.463E+02 0.548E+00 -.332E+01 -.380E+01 0.157E-05 0.649E-04 0.369E-04
0.811E+02 -.176E+02 0.223E+01 -.871E+02 0.175E+02 -.254E+01 0.579E+01 0.311E+00 0.308E+00 0.127E-03 -.251E-04 0.704E-05
0.250E+01 -.500E+02 -.632E+02 -.115E+01 0.522E+02 0.680E+02 -.148E+01 -.231E+01 -.480E+01 0.388E-04 -.684E-04 -.572E-04
0.409E+01 -.617E+02 0.459E+02 -.224E+01 0.652E+02 -.501E+02 -.202E+01 -.332E+01 0.405E+01 0.193E-04 -.700E-04 0.611E-04
-.200E+03 0.194E+03 0.264E+02 0.228E+03 -.218E+03 -.364E+02 -.271E+02 0.240E+02 0.999E+01 0.295E-04 0.497E-03 0.131E-03
0.133E+03 0.156E+03 -.163E+02 -.156E+03 -.190E+03 0.193E+02 0.239E+02 0.337E+02 -.309E+01 -.121E-03 -.213E-03 -.251E-04
0.143E+03 0.627E+02 0.568E+02 -.160E+03 -.926E+02 -.653E+02 0.169E+02 0.297E+02 0.869E+01 0.297E-03 0.279E-03 0.247E-03
-----------------------------------------------------------------------------------------------
-.267E+02 -.647E+02 -.121E+02 0.568E-13 0.000E+00 -.853E-13 0.267E+02 0.647E+02 0.121E+02 0.794E-03 0.809E-03 0.804E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.14696 9.83684 10.49816 -0.206558 -0.106861 0.662736
6.87996 11.02493 9.25763 0.286911 1.198770 0.318910
7.35890 12.25505 9.63309 -1.040939 -1.424294 -0.476110
4.77679 7.84208 11.39141 0.247636 -0.036944 -0.136527
24.53477 10.17628 9.72578 -0.715492 -0.025624 0.706769
4.05791 11.51413 10.35423 -0.091946 0.478771 0.045935
6.24145 11.04874 8.36379 0.259267 -0.165924 -0.309266
7.07628 13.11886 9.04655 0.296327 0.309753 -0.567567
7.82147 12.51164 10.56937 0.412628 -0.285794 0.588550
4.87238 6.86111 11.88160 0.200431 0.086144 -0.185804
4.50921 8.60761 12.14117 0.081071 -0.201048 0.039084
3.98933 7.84515 10.63059 -0.140290 -0.243048 0.054757
25.58574 9.84994 9.67087 0.445026 -0.154040 0.085182
24.39623 10.67343 8.74922 -0.132013 0.175644 -0.255504
24.42272 10.92569 10.56873 0.098652 -0.406716 -0.481810
2.96949 11.45868 10.29681 -0.252071 0.172841 -0.002623
4.36152 11.96328 11.31848 -0.127839 -0.053372 -0.011164
4.45309 12.16020 9.55639 -0.169165 0.149297 -0.091732
6.04327 8.18273 10.72221 -0.045937 0.267623 -0.031310
23.73333 9.06176 9.83403 0.308476 0.411404 -0.068258
4.54272 10.19797 10.21087 0.285823 -0.146581 0.115753
-----------------------------------------------------------------------------------
total drift: 0.001155 -0.016224 -0.017313
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.6992688039 eV
energy without entropy= -110.6803975251 energy(sigma->0) = -110.69297838
d Force = 0.3882566E-01[-0.144E-02, 0.791E-01] d Energy = 0.3838262E-01 0.443E-03
d Force = 0.9772944E+01[ 0.977E+01, 0.978E+01] d Ewald = 0.9771907E+01 0.104E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6471939E-01 (-0.6598159E+00)
number of electron 53.9999970 magnetization 1.7405374
augmentation part 2.3699841 magnetization 0.1471672
free energy = -0.110763981534E+03 energy without entropy= -0.110748499989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6107810E-02 (-0.1254740E-01)
number of electron 53.9999970 magnetization 1.7405685
augmentation part 2.3698426 magnetization 0.1720880
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
0.8443
free energy = -0.110770089344E+03 energy without entropy= -0.110751093346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1213746E-02 (-0.6419243E-03)
number of electron 53.9999970 magnetization 1.7415800
augmentation part 2.3685748 magnetization 0.1630571
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
1.5510 0.6840
free energy = -0.110768875597E+03 energy without entropy= -0.110752608961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3630147E-03 (-0.3823993E-03)
number of electron 53.9999970 magnetization 1.7439410
augmentation part 2.3676272 magnetization 0.1315934
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0412
1.6578 0.7329 0.7329
free energy = -0.110769238612E+03 energy without entropy= -0.110755686794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2467371E-03 (-0.2116207E-03)
number of electron 53.9999969 magnetization 1.7426519
augmentation part 2.3775724 magnetization 0.2510743
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
2.2532 0.8339 0.3979 0.3635
free energy = -0.110769485349E+03 energy without entropy= -0.110741852238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1014156E-02 (-0.1624506E-03)
number of electron 53.9999970 magnetization 1.7423471
augmentation part 2.3716855 magnetization 0.1902806
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9429
2.2759 0.8135 0.8135 0.4057 0.4057
free energy = -0.110768471193E+03 energy without entropy= -0.110748268119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1070884E-02 (-0.3677444E-04)
number of electron 53.9999970 magnetization 1.7428218
augmentation part 2.3687682 magnetization 0.1581534
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9974
2.2784 1.1331 1.1331 0.6649 0.3873 0.3873
free energy = -0.110769542078E+03 energy without entropy= -0.110753320629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5030063E-03 (-0.1093274E-04)
number of electron 53.9999970 magnetization 1.7430400
augmentation part 2.3699343 magnetization 0.1736955
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
2.3307 1.7372 1.1009 1.1009 0.6570 0.3818 0.3818
free energy = -0.110770045084E+03 energy without entropy= -0.110751827947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1669033E-03 (-0.5981316E-05)
number of electron 53.9999970 magnetization 1.7432042
augmentation part 2.3697739 magnetization 0.1705505
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
2.3523 1.5058 1.5058 0.8640 0.8640 0.6443 0.3813 0.3813
free energy = -0.110770211987E+03 energy without entropy= -0.110752524989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7236026E-04 (-0.6816717E-05)
number of electron 53.9999970 magnetization 1.7431674
augmentation part 2.3696832 magnetization 0.1698012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
2.3640 1.3888 1.3888 1.0244 1.0244 0.3813 0.3813 0.6650 0.6650
free energy = -0.110770284347E+03 energy without entropy= -0.110752606608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1983709E-04 (-0.3006288E-05)
number of electron 53.9999970 magnetization 1.7431604
augmentation part 2.3696922 magnetization 0.1703123
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
2.3525 1.4492 1.4492 1.0104 1.0104 0.3813 0.3813 0.7215 0.7215 0.6150
free energy = -0.110770264510E+03 energy without entropy= -0.110752517273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1000331E-04 (-0.3811306E-06)
number of electron 53.9999970 magnetization 1.7431711
augmentation part 2.3697015 magnetization 0.1703778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1261
2.3631 1.9556 1.9556 1.1238 1.1238 0.9055 0.9055 0.3814 0.3814 0.6457
0.6457
free energy = -0.110770254507E+03 energy without entropy= -0.110752504798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 13) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1018242E-04 (-0.4472731E-05)
number of electron 53.9999970 magnetization 1.7432614
augmentation part 2.3696986 magnetization 0.1701901
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
2.5289 2.5289 2.4391 1.4092 1.4092 0.8892 0.8892 0.3814 0.3814 0.6421
0.6421 0.5985
free energy = -0.110770264689E+03 energy without entropy= -0.110752546512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1945140E-04 (-0.5842822E-05)
number of electron 53.9999970 magnetization 1.7434310
augmentation part 2.3696953 magnetization 0.1702581
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
2.5063 2.5063 2.4947 1.5066 1.5066 0.9277 0.9277 0.3814 0.3814 0.7413
0.7413 0.6347 0.6546
free energy = -0.110770284141E+03 energy without entropy= -0.110752579949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5936325E-04 (-0.1239907E-05)
number of electron 53.9999970 magnetization 1.7436431
augmentation part 2.3696981 magnetization 0.1707580
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.5426 2.5426 2.5298 1.6736 1.6736 0.9930 0.9930 0.3814 0.3814 0.8132
0.8132 0.7826 0.6265 0.6653
free energy = -0.110770343504E+03 energy without entropy= -0.110752604476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 16) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5553090E-04 (-0.5855236E-06)
number of electron 53.9999970 magnetization 1.7437478
augmentation part 2.3696677 magnetization 0.1706911
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
2.5384 2.5384 2.5267 1.8917 1.5926 0.9648 0.9648 0.3814 0.3814 0.8429
0.8429 0.7767 0.7111 0.7111 0.6144
free energy = -0.110770399035E+03 energy without entropy= -0.110752681449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2756228E-04 (-0.1739270E-06)
number of electron 53.9999970 magnetization 1.7439532
augmentation part 2.3696826 magnetization 0.1710892
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
2.5348 2.5348 2.5529 2.1309 1.4398 1.0624 1.0624 1.1053 1.1053 0.3814
0.3814 0.7267 0.7267 0.6789 0.6286 0.6286
free energy = -0.110770426597E+03 energy without entropy= -0.110752687174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 18) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.3714762E-04 (-0.1563626E-06)
number of electron 53.9999970 magnetization 1.7441582
augmentation part 2.3696752 magnetization 0.1712066
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
2.5387 2.5387 2.6906 2.4337 1.5167 1.5167 1.0437 1.0437 0.3814 0.3814
0.9115 0.8315 0.8315 0.6985 0.6238 0.6201 0.6201
free energy = -0.110770463745E+03 energy without entropy= -0.110752736345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3049507E-04 (-0.1061333E-06)
number of electron 53.9999970 magnetization 1.7443084
augmentation part 2.3696766 magnetization 0.1714277
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
3.4360 2.5381 2.5381 2.5090 1.6071 1.6071 1.0559 1.0559 0.9711 0.9711
0.3814 0.3814 0.7516 0.7516 0.6676 0.6676 0.5973 0.5674
free energy = -0.110770494240E+03 energy without entropy= -0.110752760896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1735791E-04 (-0.3651279E-07)
number of electron 53.9999970 magnetization 1.7444669
augmentation part 2.3696764 magnetization 0.1715970
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
4.4284 2.5399 2.5399 2.5404 1.7040 1.7040 1.0816 1.0816 1.0947 1.0947
0.3814 0.3814 0.8077 0.8077 0.7692 0.6603 0.6603 0.6155 0.5644
free energy = -0.110770511598E+03 energy without entropy= -0.110752777216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1530370E-04 (-0.2916291E-07)
number of electron 53.9999970 magnetization 1.7445526
augmentation part 2.3696721 magnetization 0.1716448
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3592
5.0509 2.5390 2.5390 2.5616 1.8636 1.7460 1.0713 1.0713 1.2145 0.3814
0.3814 0.9859 0.9859 0.7904 0.7904 0.7280 0.6808 0.6260 0.6260 0.5500
free energy = -0.110770526902E+03 energy without entropy= -0.110752797639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 22) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7119893E-05 (-0.1048886E-07)
number of electron 53.9999970 magnetization 1.7445526
augmentation part 2.3696721 magnetization 0.1716448
free energy = -0.110770534021E+03 energy without entropy= -0.110752805379E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6235 2 -59.4699 3 -59.6807 4 -59.9431 5 -59.2801
6 -60.0129 7 -42.7348 8 -42.8184 9 -42.8441 10 -42.2768
11 -42.3040 12 -42.1822 13 -42.1627 14 -41.8669 15 -41.1584
16 -42.4048 17 -42.3445 18 -42.3288 19 -81.0124 20 -79.7208
21 -81.0477
E-fermi : -4.5973 XC(G=0): -0.2758 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0466 1.00000
2 -25.3275 1.00000
3 -24.4379 1.00000
4 -19.6290 1.00000
5 -17.3214 1.00000
6 -17.1149 1.00000
7 -15.7658 1.00000
8 -15.0958 1.00000
9 -13.3972 1.00000
10 -12.1166 1.00000
11 -12.0084 1.00000
12 -11.6033 1.00000
13 -11.4696 1.00000
14 -10.9591 1.00000
15 -10.7353 1.00000
16 -10.7165 1.00000
17 -10.6001 1.00000
18 -10.3504 1.00000
19 -9.5580 1.00000
20 -9.3006 1.00000
21 -8.2497 1.00000
22 -7.8802 1.00000
23 -7.6502 1.00000
24 -7.5191 1.00000
25 -7.1689 1.00000
26 -6.4977 1.00000
27 -5.4151 1.00000
28 -4.6982 0.87255
29 -2.4953 -0.00000
30 -1.0526 -0.00000
31 -0.6674 -0.00000
32 -0.5582 -0.00000
33 -0.2717 -0.00000
34 -0.2024 -0.00000
35 -0.0702 -0.00000
36 0.0854 -0.00000
37 0.1693 -0.00000
38 0.1960 -0.00000
39 0.2757 -0.00000
40 0.3254 -0.00000
41 0.3652 -0.00000
42 0.4155 -0.00000
43 0.4402 -0.00000
44 0.4717 -0.00000
45 0.4825 -0.00000
46 0.5645 -0.00000
47 0.5823 -0.00000
48 0.5883 -0.00000
49 0.5994 -0.00000
50 0.6301 -0.00000
51 0.6695 -0.00000
52 0.6809 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9742 1.00000
2 -25.2339 1.00000
3 -23.5353 1.00000
4 -19.5793 1.00000
5 -17.3002 1.00000
6 -17.0895 1.00000
7 -15.4372 1.00000
8 -15.0223 1.00000
9 -13.2839 1.00000
10 -12.0564 1.00000
11 -11.9320 1.00000
12 -11.5715 1.00000
13 -11.4076 1.00000
14 -10.9243 1.00000
15 -10.7113 1.00000
16 -10.5577 1.00000
17 -10.2569 1.00000
18 -10.0624 1.00000
19 -9.1412 1.00000
20 -9.1302 1.00000
21 -8.1682 1.00000
22 -7.7858 1.00000
23 -7.4954 1.00000
24 -7.4429 1.00000
25 -7.0991 1.00000
26 -5.0085 1.00664
27 -4.4940 0.12080
28 -3.1851 -0.00000
29 -2.4303 -0.00000
30 -0.8920 -0.00000
31 -0.5504 -0.00000
32 -0.4761 -0.00000
33 -0.1666 -0.00000
34 -0.1214 -0.00000
35 -0.0414 -0.00000
36 0.1356 -0.00000
37 0.1837 -0.00000
38 0.2405 -0.00000
39 0.2844 -0.00000
40 0.3234 -0.00000
41 0.3567 -0.00000
42 0.4103 -0.00000
43 0.4355 -0.00000
44 0.4531 -0.00000
45 0.4783 -0.00000
46 0.5301 -0.00000
47 0.5642 -0.00000
48 0.5673 -0.00000
49 0.5716 -0.00000
50 0.6073 -0.00000
51 0.6203 -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
19.760 27.577 -0.005 0.002 0.005 -0.009 0.004 0.009
27.577 38.491 -0.007 0.003 0.007 -0.013 0.006 0.013
-0.005 -0.007 4.378 0.003 -0.001 8.169 0.006 -0.002
0.002 0.003 0.003 4.381 0.002 0.006 8.174 0.004
0.005 0.007 -0.001 0.002 4.379 -0.002 0.004 8.169
-0.009 -0.013 8.169 0.006 -0.002 15.251 0.012 -0.004
0.004 0.006 0.006 8.174 0.004 0.012 15.260 0.006
0.009 0.013 -0.002 0.004 8.169 -0.004 0.006 15.252
pseudopotential strength for first ion, spin component: 2
19.700 27.494 -0.012 -0.016 -0.001 -0.023 -0.031 -0.003
27.494 38.376 -0.017 -0.023 -0.002 -0.032 -0.043 -0.004
-0.012 -0.017 4.357 -0.002 -0.002 8.130 -0.004 -0.003
-0.016 -0.023 -0.002 4.350 -0.002 -0.004 8.116 -0.004
-0.001 -0.002 -0.002 -0.002 4.356 -0.003 -0.004 8.127
-0.023 -0.032 8.130 -0.004 -0.003 15.178 -0.008 -0.006
-0.031 -0.043 -0.004 8.116 -0.004 -0.008 15.153 -0.008
-0.003 -0.004 -0.003 -0.004 8.127 -0.006 -0.008 15.173
total augmentation occupancy for first ion, spin component: 1
8.550 -4.215 -1.024 -1.239 -2.019 0.404 0.361 0.797
-4.215 2.396 0.777 0.797 1.368 -0.274 -0.180 -0.491
-1.024 0.777 4.958 -1.166 0.066 -1.549 0.405 0.027
-1.239 0.797 -1.166 2.484 -0.099 0.406 -0.563 0.022
-2.019 1.368 0.066 -0.099 4.414 0.023 0.019 -1.348
0.404 -0.274 -1.549 0.406 0.023 0.511 -0.135 -0.018
0.361 -0.180 0.405 -0.563 0.019 -0.135 0.153 0.006
0.797 -0.491 0.027 0.022 -1.348 -0.018 0.006 0.439
total augmentation occupancy for first ion, spin component: 2
0.574 -0.372 0.021 -0.056 0.001 -0.016 -0.021 -0.009
-0.372 0.311 0.061 0.262 0.075 0.002 -0.005 -0.002
0.021 0.061 0.152 0.132 0.060 -0.045 0.004 -0.006
-0.056 0.262 0.132 0.522 0.151 0.000 -0.045 -0.002
0.001 0.075 0.060 0.151 0.147 -0.007 -0.002 -0.038
-0.016 0.002 -0.045 0.000 -0.007 0.016 -0.004 0.001
-0.021 -0.005 0.004 -0.045 -0.002 -0.004 0.008 -0.002
-0.009 -0.002 -0.006 -0.002 -0.038 0.001 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1104.39363 1814.80038 241.23704 254.27706 -452.18444 -215.99826
Hartree 1733.92640 2223.02761 1103.93274 164.66271 -345.76817 -186.11737
E(xc) -214.20690 -213.14515 -214.42905 0.49723 -0.11084 0.03682
Local -3399.20630 -4584.25720 -1936.21582 -415.08586 791.13007 406.88970
n-local -85.09479 -85.46008 -93.76496 0.12313 -4.00072 -1.48143
augment 12.73572 12.56706 15.95294 0.06722 0.90367 -0.21004
Kinetic 844.02487 828.17327 879.71661 -5.93848 9.02900 -2.97982
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4832310 -3.3499639 -2.6263456 -1.3969935 -1.0014115 0.1395881
in kB -0.3315480 -0.4472697 -0.3506560 -0.1865193 -0.1337032 0.0186371
external PRESSURE = -0.3764912 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.154E+03 -.210E+02 -.507E+02 0.152E+03 0.235E+02 0.516E+02 0.149E+01 -.271E+01 -.274E+00 -.358E-05 -.365E-05 -.948E-04
-.102E+03 0.427E+02 0.987E+02 0.103E+03 -.457E+02 -.986E+02 -.107E+01 0.367E+01 -.545E-01 0.849E-04 0.336E-04 -.126E-03
-.124E+03 -.138E+03 0.176E+01 0.124E+03 0.138E+03 -.145E+01 -.885E+00 -.869E+00 -.367E+00 0.963E-04 0.398E-04 -.683E-04
0.105E+03 0.136E+03 -.100E+03 -.111E+03 -.139E+03 0.103E+03 0.631E+01 0.221E+01 -.279E+01 -.518E-04 -.825E-04 0.681E-04
-.564E+02 -.108E+03 0.642E+01 0.577E+02 0.113E+03 -.553E+01 -.177E+01 -.386E+01 -.362E+00 -.221E-03 -.302E-03 -.111E-04
0.125E+03 -.172E+03 -.201E+02 -.128E+03 0.178E+03 0.206E+02 0.281E+01 -.616E+01 -.449E+00 0.161E-05 -.244E-04 -.154E-04
0.139E+02 -.370E+01 0.744E+02 -.168E+02 0.364E+01 -.791E+02 0.312E+01 -.150E+00 0.454E+01 0.904E-05 -.144E-06 -.259E-04
-.237E+01 -.654E+02 0.348E+02 0.117E+01 0.702E+02 -.384E+02 0.158E+01 -.466E+01 0.311E+01 0.184E-04 0.705E-05 -.186E-04
-.431E+02 -.329E+02 -.494E+02 0.458E+02 0.340E+02 0.547E+02 -.246E+01 -.154E+01 -.506E+01 0.346E-04 0.108E-04 -.283E-06
0.465E+01 0.722E+02 -.388E+02 -.397E+01 -.772E+02 0.412E+02 -.482E+00 0.508E+01 -.252E+01 0.132E-04 -.215E-04 0.178E-04
0.298E+02 -.158E+02 -.684E+02 -.313E+02 0.194E+02 0.723E+02 0.151E+01 -.381E+01 -.383E+01 -.283E-05 -.142E-04 0.141E-04
0.633E+02 0.317E+02 0.326E+02 -.677E+02 -.319E+02 -.366E+02 0.417E+01 -.692E-01 0.407E+01 0.105E-04 -.474E-05 0.794E-05
-.600E+02 0.869E+01 0.367E+01 0.654E+02 -.104E+02 -.389E+01 -.508E+01 0.154E+01 0.287E+00 -.797E-04 -.313E-04 0.275E-05
0.529E+01 -.367E+02 0.544E+02 -.603E+01 0.392E+02 -.592E+02 0.640E+00 -.240E+01 0.469E+01 -.280E-04 -.538E-04 0.329E-04
0.395E+01 -.472E+02 -.430E+02 -.439E+01 0.503E+02 0.465E+02 0.529E+00 -.336E+01 -.381E+01 -.269E-04 -.553E-04 -.239E-04
0.811E+02 -.177E+02 0.198E+01 -.873E+02 0.175E+02 -.230E+01 0.583E+01 0.281E+00 0.284E+00 0.328E-04 -.622E-05 0.481E-05
0.261E+01 -.502E+02 -.631E+02 -.121E+01 0.526E+02 0.680E+02 -.147E+01 -.236E+01 -.483E+01 0.117E-05 -.178E-05 -.439E-05
0.395E+01 -.618E+02 0.461E+02 -.207E+01 0.654E+02 -.503E+02 -.201E+01 -.334E+01 0.408E+01 0.130E-04 -.482E-05 -.223E-05
-.200E+03 0.191E+03 0.273E+02 0.227E+03 -.215E+03 -.378E+02 -.273E+02 0.236E+02 0.104E+02 0.679E-04 -.189E-03 -.103E-03
0.134E+03 0.159E+03 -.166E+02 -.158E+03 -.193E+03 0.198E+02 0.243E+02 0.343E+02 -.321E+01 -.256E-04 -.369E-04 -.231E-04
0.142E+03 0.637E+02 0.557E+02 -.158E+03 -.939E+02 -.644E+02 0.165E+02 0.298E+02 0.887E+01 -.143E-03 0.244E-04 -.977E-04
-----------------------------------------------------------------------------------------------
-.263E+02 -.653E+02 -.128E+02 0.000E+00 0.114E-12 0.142E-13 0.263E+02 0.652E+02 0.128E+02 -.199E-03 -.717E-03 -.466E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.14294 9.84958 10.50479 -0.421172 -0.236707 0.629317
6.88296 11.01980 9.25742 0.090238 0.724101 0.072914
7.36399 12.23538 9.63079 -0.728388 -0.607500 -0.059802
4.78458 7.83572 11.39216 0.262610 -0.047337 -0.153397
24.52979 10.17037 9.72689 -0.419614 0.290524 0.531292
4.04323 11.52672 10.35635 -0.066398 0.501107 0.031988
6.26458 11.04521 8.34621 0.272040 -0.208422 -0.191638
7.08606 13.10302 9.03886 0.379292 0.202354 -0.486265
7.82503 12.50421 10.57902 0.206296 -0.406605 0.225401
4.88969 6.85335 11.87481 0.199387 0.051691 -0.159158
4.50957 8.59087 12.14746 0.072232 -0.147686 0.054936
4.00002 7.83235 10.63134 -0.213499 -0.228236 0.020386
25.58815 9.85056 9.67227 0.333138 -0.134277 0.065308
24.39626 10.67737 8.74795 -0.101671 0.084489 -0.157770
24.42268 10.92187 10.56520 0.086384 -0.347150 -0.393962
2.95679 11.47529 10.30296 -0.336166 0.126706 -0.027312
4.34201 11.97970 11.31634 -0.072294 -0.022803 0.091027
4.43365 12.17301 9.55966 -0.128891 0.198150 -0.160650
6.04333 8.18966 10.72214 0.010463 0.418234 -0.048368
23.73618 9.06694 9.83549 0.106857 0.110674 -0.057769
4.53201 10.21513 10.21290 0.469154 -0.321307 0.173521
-----------------------------------------------------------------------------------
total drift: -0.008771 -0.017062 -0.016538
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.7705340215 eV
energy without entropy= -110.7528053789 energy(sigma->0) = -110.76462447
d Force = 0.7119770E-01[ 0.556E-01, 0.867E-01] d Energy = 0.7126522E-01-0.675E-04
d Force = 0.2393806E+01[ 0.239E+01, 0.240E+01] d Ewald = 0.2393985E+01-0.179E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.071265 1 .order -0.071198 -0.086748 -0.055648
(g-gl).g = 0.497E+00 g.g = 0.467E+00 gl.gl = 0.380E+00
g(Force) = 0.467E+00 g(Stress)= 0.000E+00 ortho =-0.386E-02
gamma = 1.30905
trial = 0.18787
opt step = 0.52404 (harmonic = 0.52404) maximal distance =0.06452856
next E = -110.820252 (d E = -0.12098)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2732942E-01 (-0.2112463E+01)
number of electron 54.0000028 magnetization 1.7482157
augmentation part 2.3770817 magnetization 0.1257755
free energy = -0.110797856321E+03 energy without entropy= -0.110786649386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2097068E-01 (-0.4008619E-01)
number of electron 54.0000029 magnetization 1.7488518
augmentation part 2.3777284 magnetization 0.1636103
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8827
0.8827
free energy = -0.110818827000E+03 energy without entropy= -0.110801942230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4250075E-02 (-0.1942037E-02)
number of electron 54.0000029 magnetization 1.7496704
augmentation part 2.3764852 magnetization 0.1649737
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
0.7581 1.7586
free energy = -0.110814576924E+03 energy without entropy= -0.110800426514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1483993E-02 (-0.1297469E-02)
number of electron 54.0000029 magnetization 1.7514404
augmentation part 2.3714012 magnetization 0.0762669
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9254
1.7538 0.6427 0.3797
free energy = -0.110816060917E+03 energy without entropy= -0.110812168098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6079386E-03 (-0.2949083E-03)
number of electron 54.0000029 magnetization 1.7524887
augmentation part 2.3771517 magnetization 0.1428450
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9889
2.2638 0.8014 0.4451 0.4451
free energy = -0.110815452979E+03 energy without entropy= -0.110801540817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1308782E-02 (-0.1243244E-03)
number of electron 54.0000028 magnetization 1.7513022
augmentation part 2.3811748 magnetization 0.2142395
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9563
2.2337 0.8727 0.7789 0.4480 0.4480
free energy = -0.110816761761E+03 energy without entropy= -0.110795433193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2874474E-03 (-0.8203024E-04)
number of electron 54.0000029 magnetization 1.7522458
augmentation part 2.3753734 magnetization 0.1433847
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9921
2.2694 1.1096 1.1096 0.6534 0.4055 0.4055
free energy = -0.110817049208E+03 energy without entropy= -0.110804984062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.8078026E-03 (-0.3538575E-04)
number of electron 54.0000029 magnetization 1.7530951
augmentation part 2.3769110 magnetization 0.1650786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1107
2.4132 1.9105 1.0659 0.9352 0.6390 0.4054 0.4054
free energy = -0.110817857011E+03 energy without entropy= -0.110802702626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4912964E-03 (-0.1997166E-04)
number of electron 54.0000028 magnetization 1.7530855
augmentation part 2.3780986 magnetization 0.1781944
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0488
2.3456 1.4582 1.4582 0.8394 0.8394 0.4049 0.4049 0.6402
free energy = -0.110818348307E+03 energy without entropy= -0.110801658087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1123406E-03 (-0.3068067E-04)
number of electron 54.0000029 magnetization 1.7529783
augmentation part 2.3772408 magnetization 0.1678522
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0424
2.3683 1.3943 1.3943 1.0529 1.0529 0.4052 0.4052 0.6797 0.6285
free energy = -0.110818460648E+03 energy without entropy= -0.110803051098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.2129442E-04 (-0.1047510E-04)
number of electron 54.0000029 magnetization 1.7529628
augmentation part 2.3771323 magnetization 0.1671229
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0393
2.3510 1.5560 1.5560 1.0626 1.0626 0.4050 0.4050 0.6898 0.6898 0.6151
free energy = -0.110818439353E+03 energy without entropy= -0.110803088251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2178100E-04 (-0.1599876E-05)
number of electron 54.0000029 magnetization 1.7529774
augmentation part 2.3771778 magnetization 0.1675564
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
2.1760 2.1760 2.3761 1.1538 1.1538 0.4051 0.4051 0.8520 0.8520 0.6818
0.6152
free energy = -0.110818417572E+03 energy without entropy= -0.110803025347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 13) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1513612E-05 (-0.2930906E-04)
number of electron 54.0000029 magnetization 1.7531951
augmentation part 2.3770736 magnetization 0.1661852
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
2.4700 2.4700 2.4550 1.3947 1.3947 0.4051 0.4051 0.8375 0.8375 0.6765
0.6765 0.5920
free energy = -0.110818419086E+03 energy without entropy= -0.110803236659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1189120E-03 (-0.1244410E-04)
number of electron 54.0000029 magnetization 1.7535342
augmentation part 2.3771551 magnetization 0.1673156
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
2.4635 2.4635 2.5030 1.5056 1.5056 0.4051 0.4051 0.9158 0.9158 0.7492
0.7492 0.6126 0.6596
free energy = -0.110818537998E+03 energy without entropy= -0.110803241283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1553306E-03 (-0.2187249E-05)
number of electron 54.0000029 magnetization 1.7538841
augmentation part 2.3771882 magnetization 0.1684627
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
2.4844 2.4844 2.5455 1.6625 1.6625 0.9968 0.9968 0.4051 0.4051 0.7849
0.7849 0.7519 0.6133 0.6625
free energy = -0.110818693328E+03 energy without entropy= -0.110803297722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1232625E-03 (-0.4915997E-06)
number of electron 54.0000029 magnetization 1.7541546
augmentation part 2.3771573 magnetization 0.1686152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
2.4847 2.4847 2.5683 1.9819 1.4846 0.4051 0.4051 0.9402 0.9402 0.9312
0.9312 0.6892 0.6892 0.7104 0.6066
free energy = -0.110818816591E+03 energy without entropy= -0.110803440799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7759485E-04 (-0.1701324E-06)
number of electron 54.0000029 magnetization 1.7545842
augmentation part 2.3771581 magnetization 0.1691623
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
2.4799 2.4799 2.6932 2.2365 1.2918 1.2918 1.2600 1.0155 1.0155 0.4051
0.4051 0.7334 0.7334 0.7010 0.6277 0.6146
free energy = -0.110818894186E+03 energy without entropy= -0.110803508883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9789433E-04 (-0.3133238E-06)
number of electron 54.0000029 magnetization 1.7549468
augmentation part 2.3771363 magnetization 0.1693573
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
2.4848 2.4848 3.2389 2.4843 1.5739 1.5739 1.0228 1.0228 0.4051 0.4051
0.8981 0.8081 0.8081 0.7357 0.6592 0.6592 0.6113
free energy = -0.110818992080E+03 energy without entropy= -0.110803630471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6504914E-04 (-0.2743862E-06)
number of electron 54.0000029 magnetization 1.7551848
augmentation part 2.3771409 magnetization 0.1697419
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
3.9584 2.4825 2.4825 2.5264 1.6914 1.5024 1.1024 1.1024 0.4051 0.4051
0.9461 0.9461 0.7809 0.7809 0.7015 0.6188 0.6170 0.6170
free energy = -0.110819057129E+03 energy without entropy= -0.110803684098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3405768E-04 (-0.1150661E-06)
number of electron 54.0000029 magnetization 1.7553670
augmentation part 2.3771359 magnetization 0.1698513
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
4.7326 2.4841 2.4841 2.5667 1.7962 1.4946 1.1769 1.1769 1.0587 1.0587
0.4051 0.4051 0.7915 0.7915 0.7441 0.6547 0.6547 0.5982 0.5982
free energy = -0.110819091187E+03 energy without entropy= -0.110803725783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2174781E-04 (-0.6213479E-07)
number of electron 54.0000029 magnetization 1.7555477
augmentation part 2.3771342 magnetization 0.1700249
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
5.0248 2.4832 2.4832 2.5771 1.8758 1.6567 1.3373 1.0485 1.0485 0.4051
0.4051 1.0367 0.8250 0.8250 0.8320 0.7314 0.7314 0.6182 0.6182 0.5563
free energy = -0.110819112935E+03 energy without entropy= -0.110803749752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 22) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1811390E-04 (-0.4640448E-07)
number of electron 54.0000029 magnetization 1.7557315
augmentation part 2.3771400 magnetization 0.1702734
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4373
5.9911 2.4832 2.4832 2.7545 2.4140 1.8174 1.3826 1.1356 1.1356 1.0910
1.0910 0.4051 0.4051 0.8378 0.8378 0.7307 0.7307 0.6801 0.6325 0.6092
0.5344
free energy = -0.110819131049E+03 energy without entropy= -0.110803758252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 23) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1482263E-04 (-0.2576936E-07)
number of electron 54.0000029 magnetization 1.7558347
augmentation part 2.3771421 magnetization 0.1704177
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
6.5969 2.4832 2.4832 2.9836 2.4796 1.7115 1.6921 1.0855 1.0855 0.4051
0.4051 1.0945 1.0945 0.8952 0.8952 0.7650 0.7650 0.7195 0.6722 0.6353
0.6094 0.5275
free energy = -0.110819145871E+03 energy without entropy= -0.110803768895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 24) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6291896E-05 (-0.9118839E-08)
number of electron 54.0000029 magnetization 1.7558347
augmentation part 2.3771421 magnetization 0.1704177
free energy = -0.110819152163E+03 energy without entropy= -0.110803775916E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6187 2 -59.4350 3 -59.6646 4 -59.9044 5 -59.3513
6 -59.9529 7 -42.6701 8 -42.7097 9 -42.6443 10 -42.2604
11 -42.3018 12 -42.1822 13 -42.1730 14 -41.8182 15 -41.1798
16 -42.3978 17 -42.3448 18 -42.3129 19 -80.9823 20 -79.7979
21 -80.9964
E-fermi : -4.6436 XC(G=0): -0.2754 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9763 1.00000
2 -25.3099 1.00000
3 -24.7231 1.00000
4 -19.7332 1.00000
5 -17.2942 1.00000
6 -17.0870 1.00000
7 -15.7454 1.00000
8 -14.9552 1.00000
9 -13.3846 1.00000
10 -12.0969 1.00000
11 -12.0024 1.00000
12 -11.5780 1.00000
13 -11.4342 1.00000
14 -10.9528 1.00000
15 -10.8158 1.00000
16 -10.7463 1.00000
17 -10.5922 1.00000
18 -10.4270 1.00000
19 -9.6949 1.00000
20 -9.2397 1.00000
21 -8.2276 1.00000
22 -7.8154 1.00000
23 -7.5914 1.00000
24 -7.5395 1.00000
25 -7.1143 1.00000
26 -6.4903 1.00000
27 -5.4319 1.00000
28 -4.7466 0.87820
29 -2.3750 -0.00000
30 -0.9789 -0.00000
31 -0.6562 -0.00000
32 -0.5392 -0.00000
33 -0.2801 -0.00000
34 -0.2181 -0.00000
35 -0.0622 -0.00000
36 0.0868 -0.00000
37 0.1777 -0.00000
38 0.2002 -0.00000
39 0.2851 -0.00000
40 0.3279 -0.00000
41 0.3672 -0.00000
42 0.4230 -0.00000
43 0.4462 -0.00000
44 0.4763 -0.00000
45 0.4872 -0.00000
46 0.5715 -0.00000
47 0.5863 -0.00000
48 0.5947 -0.00000
49 0.6007 -0.00000
50 0.6331 -0.00000
51 0.6738 -0.00000
52 0.6855 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9006 1.00000
2 -25.2142 1.00000
3 -23.8445 1.00000
4 -19.6845 1.00000
5 -17.2720 1.00000
6 -17.0619 1.00000
7 -15.4092 1.00000
8 -14.8805 1.00000
9 -13.2690 1.00000
10 -12.0300 1.00000
11 -11.9309 1.00000
12 -11.5470 1.00000
13 -11.3712 1.00000
14 -10.9183 1.00000
15 -10.7235 1.00000
16 -10.5449 1.00000
17 -10.3299 1.00000
18 -10.1133 1.00000
19 -9.2628 1.00000
20 -9.0877 1.00000
21 -8.1405 1.00000
22 -7.7180 1.00000
23 -7.4902 1.00000
24 -7.4091 1.00000
25 -7.0413 1.00000
26 -5.0363 1.00898
27 -4.5372 0.11282
28 -3.2228 -0.00000
29 -2.3156 -0.00000
30 -0.8324 -0.00000
31 -0.5193 -0.00000
32 -0.4632 -0.00000
33 -0.1750 -0.00000
34 -0.1320 -0.00000
35 -0.0377 -0.00000
36 0.1377 -0.00000
37 0.1864 -0.00000
38 0.2386 -0.00000
39 0.2785 -0.00000
40 0.3179 -0.00000
41 0.3588 -0.00000
42 0.4088 -0.00000
43 0.4349 -0.00000
44 0.4522 -0.00000
45 0.4794 -0.00000
46 0.5263 -0.00000
47 0.5584 -0.00000
48 0.5622 -0.00000
49 0.5673 -0.00000
50 0.6017 -0.00000
51 0.6199 -0.00000
52 0.6812 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.758 27.574 -0.004 0.003 0.005 -0.008 0.006 0.009
27.574 38.486 -0.006 0.005 0.007 -0.011 0.008 0.012
-0.004 -0.006 4.378 0.003 -0.001 8.168 0.006 -0.002
0.003 0.005 0.003 4.380 0.002 0.006 8.172 0.004
0.005 0.007 -0.001 0.002 4.378 -0.002 0.004 8.167
-0.008 -0.011 8.168 0.006 -0.002 15.248 0.011 -0.003
0.006 0.008 0.006 8.172 0.004 0.011 15.257 0.006
0.009 0.012 -0.002 0.004 8.167 -0.003 0.006 15.248
pseudopotential strength for first ion, spin component: 2
19.697 27.489 -0.012 -0.016 -0.001 -0.022 -0.029 -0.003
27.489 38.369 -0.016 -0.022 -0.002 -0.030 -0.041 -0.004
-0.012 -0.016 4.356 -0.002 -0.002 8.127 -0.004 -0.003
-0.016 -0.022 -0.002 4.349 -0.002 -0.004 8.114 -0.004
-0.001 -0.002 -0.002 -0.002 4.354 -0.003 -0.004 8.124
-0.022 -0.030 8.127 -0.004 -0.003 15.173 -0.008 -0.005
-0.029 -0.041 -0.004 8.114 -0.004 -0.008 15.149 -0.008
-0.003 -0.004 -0.003 -0.004 8.124 -0.005 -0.008 15.168
total augmentation occupancy for first ion, spin component: 1
8.331 -4.083 -0.976 -1.288 -1.832 0.385 0.379 0.723
-4.083 2.320 0.747 0.824 1.259 -0.262 -0.189 -0.448
-0.976 0.747 4.835 -1.139 0.079 -1.505 0.395 0.020
-1.288 0.824 -1.139 2.495 -0.140 0.396 -0.563 0.035
-1.832 1.259 0.079 -0.140 4.260 0.017 0.032 -1.290
0.385 -0.262 -1.505 0.396 0.017 0.495 -0.131 -0.016
0.379 -0.189 0.395 -0.563 0.032 -0.131 0.153 0.001
0.723 -0.448 0.020 0.035 -1.290 -0.016 0.001 0.417
total augmentation occupancy for first ion, spin component: 2
0.577 -0.371 0.021 -0.060 0.004 -0.017 -0.019 -0.009
-0.371 0.310 0.063 0.270 0.072 0.002 -0.008 -0.002
0.021 0.063 0.154 0.137 0.061 -0.045 0.003 -0.007
-0.060 0.270 0.137 0.537 0.149 0.000 -0.047 -0.003
0.004 0.072 0.061 0.149 0.146 -0.007 -0.002 -0.038
-0.017 0.002 -0.045 0.000 -0.007 0.016 -0.004 0.001
-0.019 -0.008 0.003 -0.047 -0.002 -0.004 0.009 -0.002
-0.009 -0.002 -0.007 -0.003 -0.038 0.001 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1104.43098 1809.08579 242.64746 254.45603 -446.52510 -219.46762
Hartree 1736.83383 2215.09841 1104.67802 159.57143 -342.78697 -186.95688
E(xc) -214.30515 -213.22608 -214.50833 0.51386 -0.11006 0.03732
Local -3402.61921 -4568.95052 -1939.00293 -408.81120 782.92384 410.61840
n-local -85.49781 -86.03889 -93.69090 -0.06959 -3.95800 -1.51241
augment 12.75467 12.56786 15.95373 0.07525 0.88665 -0.18184
Kinetic 844.95345 828.93673 879.87612 -5.69585 9.15502 -2.86852
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5050859 -1.5825666 -3.1026875 0.0399242 -0.4145995 -0.3315469
in kB -0.3344660 -0.2112960 -0.4142546 0.0053305 -0.0553552 -0.0442664
external PRESSURE = -0.3200055 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.147E+03 -.214E+02 -.541E+02 0.146E+03 0.238E+02 0.547E+02 0.620E+00 -.289E+01 -.480E-01 0.292E-04 -.197E-04 0.122E-04
-.973E+02 0.469E+02 0.996E+02 0.979E+02 -.506E+02 -.998E+02 -.952E+00 0.345E+01 -.207E+00 -.750E-05 -.203E-04 0.642E-04
-.128E+03 -.140E+03 -.385E+00 0.128E+03 0.142E+03 0.110E+01 -.783E+00 -.251E+00 -.565E-01 -.384E-04 -.757E-04 0.111E-04
0.104E+03 0.136E+03 -.999E+02 -.110E+03 -.139E+03 0.103E+03 0.623E+01 0.228E+01 -.280E+01 0.118E-03 0.709E-04 -.320E-04
-.597E+02 -.112E+03 0.832E+01 0.614E+02 0.117E+03 -.759E+01 -.157E+01 -.375E+01 -.506E+00 -.292E-04 0.423E-04 0.105E-04
0.125E+03 -.171E+03 -.197E+02 -.128E+03 0.177E+03 0.202E+02 0.283E+01 -.604E+01 -.448E+00 0.644E-04 0.112E-04 0.213E-04
0.125E+02 -.320E+01 0.748E+02 -.150E+02 0.308E+01 -.793E+02 0.285E+01 -.170E+00 0.459E+01 0.819E-05 -.791E-05 0.223E-04
-.311E+01 -.651E+02 0.350E+02 0.212E+01 0.696E+02 -.384E+02 0.151E+01 -.454E+01 0.305E+01 0.754E-06 -.201E-04 0.105E-04
-.422E+02 -.332E+02 -.487E+02 0.444E+02 0.341E+02 0.531E+02 -.226E+01 -.154E+01 -.475E+01 -.855E-05 -.161E-04 -.770E-05
0.350E+01 0.727E+02 -.381E+02 -.273E+01 -.778E+02 0.404E+02 -.576E+00 0.513E+01 -.246E+01 0.189E-04 0.148E-04 -.190E-05
0.302E+02 -.150E+02 -.684E+02 -.318E+02 0.187E+02 0.724E+02 0.159E+01 -.374E+01 -.392E+01 0.212E-04 0.449E-05 -.137E-04
0.629E+02 0.321E+02 0.330E+02 -.674E+02 -.323E+02 -.372E+02 0.419E+01 0.102E-02 0.413E+01 0.309E-04 0.164E-04 0.929E-05
-.598E+02 0.806E+01 0.361E+01 0.649E+02 -.958E+01 -.385E+01 -.495E+01 0.142E+01 0.265E+00 -.817E-05 -.356E-05 -.162E-05
0.489E+01 -.370E+02 0.538E+02 -.551E+01 0.393E+02 -.583E+02 0.575E+00 -.240E+01 0.450E+01 -.110E-04 0.769E-05 -.184E-04
0.358E+01 -.479E+02 -.431E+02 -.401E+01 0.510E+02 0.466E+02 0.493E+00 -.343E+01 -.382E+01 -.120E-04 0.678E-05 0.114E-04
0.811E+02 -.178E+02 0.155E+01 -.875E+02 0.176E+02 -.186E+01 0.588E+01 0.228E+00 0.240E+00 0.348E-04 -.496E-05 0.565E-05
0.281E+01 -.507E+02 -.630E+02 -.133E+01 0.532E+02 0.682E+02 -.145E+01 -.244E+01 -.489E+01 0.136E-04 -.131E-04 -.999E-05
0.372E+01 -.620E+02 0.464E+02 -.179E+01 0.657E+02 -.508E+02 -.199E+01 -.339E+01 0.412E+01 0.147E-04 -.126E-04 0.129E-04
-.199E+03 0.186E+03 0.289E+02 0.227E+03 -.208E+03 -.401E+02 -.275E+02 0.228E+02 0.111E+02 0.656E-04 0.484E-04 0.363E-04
0.137E+03 0.163E+03 -.172E+02 -.163E+03 -.198E+03 0.207E+02 0.252E+02 0.354E+02 -.345E+01 -.659E-04 -.669E-04 0.188E-04
0.139E+03 0.656E+02 0.538E+02 -.154E+03 -.962E+02 -.627E+02 0.158E+02 0.300E+02 0.919E+01 0.121E-03 0.383E-04 0.501E-04
-----------------------------------------------------------------------------------------------
-.257E+02 -.662E+02 -.139E+02 0.568E-13 0.995E-13 0.711E-14 0.257E+02 0.662E+02 0.139E+02 0.360E-03 0.393E-06 0.211E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.13577 9.87236 10.51664 -0.781640 -0.459926 0.551040
6.88833 11.01062 9.25704 -0.321034 -0.225583 -0.432787
7.37310 12.20018 9.62667 -0.147946 0.947982 0.660007
4.79850 7.82434 11.39350 0.285895 -0.073918 -0.172497
24.52087 10.15978 9.72887 0.145472 0.928549 0.227766
4.01696 11.54925 10.36015 -0.023110 0.548021 0.006521
6.30598 11.03889 8.31473 0.299427 -0.287899 0.056320
7.10358 13.07467 9.02509 0.523564 0.017208 -0.339558
7.83140 12.49093 10.59628 -0.121011 -0.619258 -0.366813
4.92067 6.83946 11.86266 0.198945 -0.001203 -0.114905
4.51023 8.56092 12.15871 0.058640 -0.063369 0.078671
4.01914 7.80945 10.63269 -0.342627 -0.207204 -0.039875
25.59247 9.85168 9.67476 0.144992 -0.105500 0.027913
24.39631 10.68442 8.74568 -0.050130 -0.076292 0.000170
24.42263 10.91504 10.55888 0.067391 -0.238024 -0.234423
2.93406 11.50499 10.31396 -0.489833 0.043324 -0.069734
4.30710 12.00909 11.31249 0.028579 0.034671 0.277508
4.39886 12.19594 9.56553 -0.059577 0.286504 -0.282921
6.04344 8.20206 10.72202 0.100099 0.681946 -0.068609
23.74127 9.07620 9.83811 -0.303318 -0.502014 -0.032467
4.51285 10.24583 10.21653 0.787222 -0.628016 0.268673
-----------------------------------------------------------------------------------
total drift: -0.015992 -0.003049 -0.027972
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.8191521631 eV
energy without entropy= -110.8037759162 energy(sigma->0) = -110.81402675
d Force = 0.4809800E-01[-0.337E-02, 0.996E-01] d Energy = 0.4861814E-01-0.520E-03
d Force = 0.4265613E+01[ 0.425E+01, 0.428E+01] d Ewald = 0.4266742E+01-0.113E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7465743E-01 (-0.7409720E+00)
number of electron 54.0000036 magnetization 1.7609751
augmentation part 2.3731986 magnetization 0.1082125
free energy = -0.110893803301E+03 energy without entropy= -0.110886358533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.2332361E-02 (-0.1436885E-01)
number of electron 54.0000035 magnetization 1.7573745
augmentation part 2.3869370 magnetization 0.2839109
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3324
0.3324
free energy = -0.110896135662E+03 energy without entropy= -0.110865571595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3301682E-03 (-0.1700062E-02)
number of electron 54.0000036 magnetization 1.7557969
augmentation part 2.3768005 magnetization 0.1862361
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7836
1.1615 0.4056
free energy = -0.110896465831E+03 energy without entropy= -0.110879463247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1704854E-02 (-0.6504243E-03)
number of electron 54.0000037 magnetization 1.7602756
augmentation part 2.3683321 magnetization 0.0643283
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8436
1.5202 0.5053 0.5053
free energy = -0.110898170684E+03 energy without entropy= -0.110897971034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1250782E-02 (-0.8478217E-03)
number of electron 54.0000035 magnetization 1.7578307
augmentation part 2.3866201 magnetization 0.2839885
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9627
2.1346 0.8901 0.4131 0.4131
free energy = -0.110896919903E+03 energy without entropy= -0.110867619729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4680605E-03 (-0.3080625E-03)
number of electron 54.0000036 magnetization 1.7584094
augmentation part 2.3758895 magnetization 0.1577965
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9881
2.2336 0.9451 0.9451 0.4084 0.4084
free energy = -0.110896451842E+03 energy without entropy= -0.110882267685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2052855E-02 (-0.5476318E-04)
number of electron 54.0000036 magnetization 1.7587691
augmentation part 2.3765190 magnetization 0.1653266
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
2.2781 1.5883 0.4085 0.4085 0.9178 0.7219
free energy = -0.110898504697E+03 energy without entropy= -0.110883171931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1434858E-03 (-0.1715769E-04)
number of electron 54.0000036 magnetization 1.7586004
augmentation part 2.3775451 magnetization 0.1799768
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9852
2.2860 1.1140 1.1140 0.4070 0.4070 0.9014 0.6668
free energy = -0.110898648183E+03 energy without entropy= -0.110881432472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8414615E-04 (-0.2896583E-04)
number of electron 54.0000036 magnetization 1.7586233
augmentation part 2.3768532 magnetization 0.1711271
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9837
2.2979 1.1234 1.1234 0.9464 0.9464 0.4072 0.4072 0.6182
free energy = -0.110898732329E+03 energy without entropy= -0.110882714867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4186976E-04 (-0.6391793E-05)
number of electron 54.0000036 magnetization 1.7586049
augmentation part 2.3769326 magnetization 0.1713671
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
2.3325 1.9330 1.9330 0.4071 0.4071 0.9199 0.9199 0.7443 0.6439
free energy = -0.110898774199E+03 energy without entropy= -0.110882676981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3395922E-04 (-0.1014796E-04)
number of electron 54.0000036 magnetization 1.7585900
augmentation part 2.3769353 magnetization 0.1715419
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2030
2.2489 2.2489 2.3374 1.0026 1.0026 0.4071 0.4071 0.9654 0.7923 0.6182
free energy = -0.110898808158E+03 energy without entropy= -0.110882685789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 12) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1089440E-04 (-0.2067505E-04)
number of electron 54.0000036 magnetization 1.7587203
augmentation part 2.3768424 magnetization 0.1706832
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
2.3265 2.3265 2.4299 1.7552 1.0577 0.9166 0.9166 0.4071 0.4071 0.6909
0.6224
free energy = -0.110898819052E+03 energy without entropy= -0.110882861561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8755473E-04 (-0.6667921E-05)
number of electron 54.0000036 magnetization 1.7588037
augmentation part 2.3768220 magnetization 0.1707291
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
2.3557 2.3557 2.5196 1.9120 1.0834 0.9471 0.9471 0.4071 0.4071 0.7208
0.7208 0.6198
free energy = -0.110898906607E+03 energy without entropy= -0.110882925598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5299132E-04 (-0.2430392E-05)
number of electron 54.0000036 magnetization 1.7588597
augmentation part 2.3768418 magnetization 0.1711524
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
2.3496 2.3496 2.5893 1.9199 1.1483 1.0061 1.0061 0.4071 0.4071 0.8105
0.8105 0.6793 0.6214
free energy = -0.110898959598E+03 energy without entropy= -0.110882930875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5668849E-04 (-0.3279754E-06)
number of electron 54.0000036 magnetization 1.7589349
augmentation part 2.3768156 magnetization 0.1709089
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
2.3474 2.3474 2.6202 1.8821 1.8821 1.1090 0.9596 0.9596 0.4071 0.4071
0.7569 0.7569 0.6296 0.6296
free energy = -0.110899016287E+03 energy without entropy= -0.110883038328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 16) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3804387E-04 (-0.1170440E-06)
number of electron 54.0000036 magnetization 1.7590204
augmentation part 2.3767628 magnetization 0.1704210
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
2.3543 2.3543 2.7578 2.3045 1.7752 1.2421 1.0088 1.0088 0.4071 0.4071
0.8475 0.8475 0.7303 0.6138 0.6138
free energy = -0.110899054331E+03 energy without entropy= -0.110883146472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3092371E-04 (-0.1442795E-06)
number of electron 54.0000036 magnetization 1.7590929
augmentation part 2.3767941 magnetization 0.1709752
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
3.2744 2.3525 2.3525 2.4568 1.8773 1.2556 1.0189 1.0189 0.4071 0.4071
0.9053 0.9053 0.7964 0.6839 0.6093 0.6093
free energy = -0.110899085255E+03 energy without entropy= -0.110883115594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2617921E-04 (-0.8305814E-07)
number of electron 54.0000036 magnetization 1.7591675
augmentation part 2.3767920 magnetization 0.1710617
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
3.7411 2.3538 2.3538 2.4736 2.0013 1.2467 1.2467 1.0210 1.0210 0.4071
0.4071 0.8917 0.8917 0.7699 0.6598 0.6196 0.5846
free energy = -0.110899111434E+03 energy without entropy= -0.110883142240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2267309E-04 (-0.9514964E-07)
number of electron 54.0000036 magnetization 1.7592152
augmentation part 2.3767849 magnetization 0.1710300
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
4.9838 2.3533 2.3533 2.5545 2.2768 1.6627 1.3350 1.0193 1.0193 0.4071
0.4071 0.8937 0.8937 0.8384 0.7405 0.6288 0.6288 0.5644
free energy = -0.110899134107E+03 energy without entropy= -0.110883175858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1147653E-04 (-0.4635331E-07)
number of electron 54.0000036 magnetization 1.7592513
augmentation part 2.3767833 magnetization 0.1710429
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4511
5.6103 2.3532 2.3532 2.5491 2.5491 1.8448 1.3036 1.0340 1.0340 0.4071
0.4071 1.0024 1.0024 0.8124 0.8124 0.6953 0.6275 0.6275 0.5463
free energy = -0.110899145583E+03 energy without entropy= -0.110883189935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 21) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7372266E-05 (-0.2244836E-07)
number of electron 54.0000036 magnetization 1.7592513
augmentation part 2.3767833 magnetization 0.1710429
free energy = -0.110899152956E+03 energy without entropy= -0.110883189505E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.5655 2 -59.3823 3 -59.6109 4 -59.9188 5 -59.3585
6 -59.9790 7 -42.6572 8 -42.6504 9 -42.6337 10 -42.2766
11 -42.2957 12 -42.1701 13 -42.1162 14 -41.7837 15 -41.3495
16 -42.3991 17 -42.4029 18 -42.3607 19 -81.0013 20 -79.7961
21 -80.9890
E-fermi : -4.6427 XC(G=0): -0.2865 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9382 1.00000
2 -25.3207 1.00000
3 -24.7009 1.00000
4 -19.6661 1.00000
5 -17.3388 1.00000
6 -17.1044 1.00000
7 -15.7616 1.00000
8 -14.8784 1.00000
9 -13.3765 1.00000
10 -12.0759 1.00000
11 -11.9899 1.00000
12 -11.5511 1.00000
13 -11.4249 1.00000
14 -10.9732 1.00000
15 -10.7873 1.00000
16 -10.7377 1.00000
17 -10.5523 1.00000
18 -10.4790 1.00000
19 -9.6951 1.00000
20 -9.2358 1.00000
21 -8.2334 1.00000
22 -7.8429 1.00000
23 -7.6076 1.00000
24 -7.4739 1.00000
25 -7.1458 1.00000
26 -6.4848 1.00000
27 -5.4500 1.00000
28 -4.7462 0.87970
29 -2.3117 -0.00000
30 -0.9193 -0.00000
31 -0.6413 -0.00000
32 -0.5284 -0.00000
33 -0.2753 -0.00000
34 -0.2339 -0.00000
35 -0.0710 -0.00000
36 0.0834 -0.00000
37 0.1419 -0.00000
38 0.1794 -0.00000
39 0.2605 -0.00000
40 0.3131 -0.00000
41 0.3347 -0.00000
42 0.3973 -0.00000
43 0.4347 -0.00000
44 0.4516 -0.00000
45 0.4617 -0.00000
46 0.5290 -0.00000
47 0.5616 -0.00000
48 0.5639 -0.00000
49 0.5682 -0.00000
50 0.6024 -0.00000
51 0.6458 -0.00000
52 0.6537 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8574 1.00000
2 -25.2284 1.00000
3 -23.8223 1.00000
4 -19.6182 1.00000
5 -17.3175 1.00000
6 -17.0796 1.00000
7 -15.4286 1.00000
8 -14.8046 1.00000
9 -13.2602 1.00000
10 -12.0118 1.00000
11 -11.9147 1.00000
12 -11.5243 1.00000
13 -11.3615 1.00000
14 -10.9385 1.00000
15 -10.7208 1.00000
16 -10.5000 1.00000
17 -10.3863 1.00000
18 -10.0798 1.00000
19 -9.2613 1.00000
20 -9.0847 1.00000
21 -8.1430 1.00000
22 -7.7406 1.00000
23 -7.4436 1.00000
24 -7.4084 1.00000
25 -7.0726 1.00000
26 -5.0491 1.00720
27 -4.5364 0.11310
28 -3.2140 -0.00000
29 -2.2558 -0.00000
30 -0.7890 -0.00000
31 -0.4910 -0.00000
32 -0.4481 -0.00000
33 -0.1844 -0.00000
34 -0.1128 -0.00000
35 -0.0325 -0.00000
36 0.1505 -0.00000
37 0.1937 -0.00000
38 0.2461 -0.00000
39 0.2893 -0.00000
40 0.3238 -0.00000
41 0.3605 -0.00000
42 0.4129 -0.00000
43 0.4491 -0.00000
44 0.4642 -0.00000
45 0.4923 -0.00000
46 0.5368 -0.00000
47 0.5658 -0.00000
48 0.5682 -0.00000
49 0.5758 -0.00000
50 0.6095 -0.00000
51 0.6382 -0.00000
52 0.6912 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.753 27.567 -0.004 0.005 0.004 -0.008 0.009 0.008
27.567 38.477 -0.006 0.007 0.006 -0.011 0.012 0.011
-0.004 -0.006 4.378 0.003 -0.001 8.167 0.006 -0.001
0.005 0.007 0.003 4.380 0.002 0.006 8.171 0.004
0.004 0.006 -0.001 0.002 4.377 -0.001 0.004 8.167
-0.008 -0.011 8.167 0.006 -0.001 15.248 0.011 -0.003
0.009 0.012 0.006 8.171 0.004 0.011 15.255 0.007
0.008 0.011 -0.001 0.004 8.167 -0.003 0.007 15.247
pseudopotential strength for first ion, spin component: 2
19.692 27.482 -0.012 -0.014 -0.002 -0.022 -0.027 -0.004
27.482 38.359 -0.016 -0.020 -0.003 -0.031 -0.037 -0.006
-0.012 -0.016 4.356 -0.002 -0.002 8.127 -0.004 -0.003
-0.014 -0.020 -0.002 4.348 -0.002 -0.004 8.113 -0.004
-0.002 -0.003 -0.002 -0.002 4.354 -0.003 -0.004 8.124
-0.022 -0.031 8.127 -0.004 -0.003 15.172 -0.008 -0.005
-0.027 -0.037 -0.004 8.113 -0.004 -0.008 15.146 -0.007
-0.004 -0.006 -0.003 -0.004 8.124 -0.005 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
8.497 -4.185 -1.104 -1.301 -1.912 0.434 0.388 0.754
-4.185 2.380 0.821 0.831 1.307 -0.289 -0.194 -0.466
-1.104 0.821 4.934 -1.115 0.017 -1.544 0.389 0.042
-1.301 0.831 -1.115 2.517 -0.108 0.390 -0.570 0.022
-1.912 1.307 0.017 -0.108 4.345 0.040 0.020 -1.323
0.434 -0.289 -1.544 0.390 0.040 0.510 -0.129 -0.023
0.388 -0.194 0.389 -0.570 0.020 -0.129 0.155 0.006
0.754 -0.466 0.042 0.022 -1.323 -0.023 0.006 0.430
total augmentation occupancy for first ion, spin component: 2
0.576 -0.370 0.019 -0.056 0.003 -0.016 -0.019 -0.008
-0.370 0.309 0.067 0.268 0.074 0.001 -0.008 -0.003
0.019 0.067 0.158 0.143 0.062 -0.046 0.003 -0.006
-0.056 0.268 0.143 0.537 0.151 -0.000 -0.048 -0.003
0.003 0.074 0.062 0.151 0.147 -0.007 -0.002 -0.038
-0.016 0.001 -0.046 -0.000 -0.007 0.016 -0.004 0.001
-0.019 -0.008 0.003 -0.048 -0.002 -0.004 0.009 -0.002
-0.008 -0.003 -0.006 -0.003 -0.038 0.001 -0.002 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1100.18302 1803.29335 246.96057 251.00324 -444.32352 -218.20828
Hartree 1735.08240 2211.48347 1104.71695 156.65833 -341.71609 -186.82494
E(xc) -214.30571 -213.23303 -214.46169 0.52491 -0.11693 0.03364
Local -3397.16177 -4559.91625 -1942.63176 -402.37324 779.81422 409.30790
n-local -85.37182 -85.85872 -93.78611 -0.26585 -3.86452 -1.43023
augment 12.77903 12.56610 15.97956 0.09042 0.86695 -0.18475
Kinetic 845.14041 828.90593 879.14986 -5.31604 9.14685 -2.99985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7102920 -1.8149980 -3.1284819 0.3217632 -0.1930342 -0.3065093
in kB -0.3618640 -0.2423291 -0.4176986 0.0429601 -0.0257729 -0.0409235
external PRESSURE = -0.3406306 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.146E+03 -.248E+02 -.567E+02 0.145E+03 0.269E+02 0.570E+02 0.944E+00 -.234E+01 0.506E-01 -.357E-04 0.675E-04 -.569E-04
-.957E+02 0.472E+02 0.100E+03 0.963E+02 -.509E+02 -.100E+03 -.817E+00 0.355E+01 -.586E-01 -.872E-04 0.552E-04 0.294E-04
-.127E+03 -.140E+03 -.185E+01 0.128E+03 0.141E+03 0.246E+01 -.819E+00 -.250E+00 -.198E+00 -.160E-03 -.145E-04 0.197E-04
0.103E+03 0.138E+03 -.993E+02 -.109E+03 -.140E+03 0.102E+03 0.614E+01 0.243E+01 -.282E+01 -.317E-04 0.483E-04 -.135E-05
-.592E+02 -.111E+03 0.879E+01 0.610E+02 0.116E+03 -.830E+01 -.138E+01 -.394E+01 -.712E+00 0.253E-04 -.157E-04 0.288E-04
0.124E+03 -.167E+03 -.185E+02 -.127E+03 0.174E+03 0.189E+02 0.280E+01 -.614E+01 -.412E+00 0.126E-04 -.271E-05 -.269E-04
0.115E+02 -.289E+01 0.752E+02 -.140E+02 0.276E+01 -.800E+02 0.274E+01 -.175E+00 0.473E+01 -.122E-04 0.516E-05 0.321E-04
-.384E+01 -.646E+02 0.358E+02 0.297E+01 0.691E+02 -.392E+02 0.144E+01 -.447E+01 0.315E+01 -.299E-04 -.234E-04 0.217E-04
-.423E+02 -.329E+02 -.488E+02 0.444E+02 0.338E+02 0.533E+02 -.228E+01 -.152E+01 -.478E+01 -.428E-04 -.107E-04 -.143E-04
0.276E+01 0.730E+02 -.376E+02 -.191E+01 -.782E+02 0.400E+02 -.620E+00 0.516E+01 -.244E+01 -.257E-05 -.241E-04 0.180E-04
0.306E+02 -.143E+02 -.684E+02 -.322E+02 0.179E+02 0.723E+02 0.164E+01 -.365E+01 -.394E+01 -.143E-04 0.108E-04 0.114E-04
0.627E+02 0.324E+02 0.329E+02 -.671E+02 -.327E+02 -.370E+02 0.418E+01 0.544E-01 0.408E+01 -.106E-04 0.918E-05 -.321E-05
-.593E+02 0.811E+01 0.366E+01 0.641E+02 -.954E+01 -.389E+01 -.482E+01 0.140E+01 0.269E+00 0.389E-05 0.170E-04 0.108E-04
0.476E+01 -.367E+02 0.537E+02 -.536E+01 0.390E+02 -.581E+02 0.554E+00 -.236E+01 0.447E+01 0.815E-05 0.125E-04 0.576E-05
0.346E+01 -.484E+02 -.436E+02 -.394E+01 0.520E+02 0.477E+02 0.493E+00 -.359E+01 -.400E+01 0.123E-04 0.112E-04 0.902E-05
0.806E+02 -.175E+02 0.137E+01 -.868E+02 0.172E+02 -.167E+01 0.583E+01 0.221E+00 0.214E+00 -.171E-04 0.347E-05 0.184E-05
0.299E+01 -.506E+02 -.629E+02 -.147E+01 0.531E+02 0.682E+02 -.144E+01 -.246E+01 -.495E+01 -.446E-05 0.496E-05 0.341E-05
0.372E+01 -.618E+02 0.466E+02 -.175E+01 0.654E+02 -.511E+02 -.198E+01 -.341E+01 0.418E+01 0.551E-05 0.482E-06 -.478E-05
-.199E+03 0.184E+03 0.295E+02 0.227E+03 -.206E+03 -.411E+02 -.278E+02 0.224E+02 0.116E+02 -.462E-04 -.935E-05 -.386E-04
0.136E+03 0.163E+03 -.168E+02 -.161E+03 -.198E+03 0.201E+02 0.249E+02 0.355E+02 -.328E+01 -.344E-05 0.213E-04 0.561E-04
0.141E+03 0.620E+02 0.525E+02 -.156E+03 -.915E+02 -.616E+02 0.158E+02 0.293E+02 0.938E+01 -.788E-04 0.839E-04 -.904E-04
-----------------------------------------------------------------------------------------------
-.256E+02 -.657E+02 -.146E+02 -.568E-13 0.568E-13 0.711E-14 0.256E+02 0.657E+02 0.146E+02 -.509E-03 0.250E-03 0.116E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.12174 9.88069 10.53070 -0.514029 -0.202421 0.317588
6.88768 11.00222 9.25148 -0.186085 -0.156671 -0.099227
7.37687 12.19023 9.63226 -0.220772 0.799453 0.408412
4.81057 7.81645 11.39220 0.144398 -0.021832 -0.177701
24.51719 10.16471 9.73289 0.379877 0.530750 -0.214957
4.00054 11.56983 10.36256 -0.019734 0.147112 -0.030666
6.33508 11.03146 8.29610 0.195182 -0.303730 0.014036
7.12077 13.05748 9.01246 0.573493 0.036865 -0.248106
7.83383 12.47515 10.60237 -0.162288 -0.573811 -0.332995
4.94213 6.83092 11.85378 0.232543 -0.045370 -0.095351
4.51135 8.54175 12.16658 0.073978 -0.078819 0.029595
4.02666 7.79283 10.63303 -0.289236 -0.185826 0.000753
25.59691 9.85106 9.67664 -0.087312 -0.031249 0.038606
24.39572 10.68782 8.74428 -0.038186 -0.115443 0.094998
24.42342 10.90792 10.55212 0.008543 0.036426 0.087727
2.91408 11.52376 10.31985 -0.354402 -0.030450 -0.085097
4.28602 12.02756 11.31354 0.084040 0.067428 0.337183
4.37677 12.21355 9.56564 -0.012413 0.282785 -0.310211
6.04474 8.21807 10.72111 0.081854 0.468511 -0.010016
23.74066 9.07570 9.83932 -0.259311 -0.415052 -0.019029
4.51078 10.25695 10.22207 0.369861 -0.208658 0.294460
-----------------------------------------------------------------------------------
total drift: -0.006340 -0.003143 -0.031636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.8991529556 eV
energy without entropy= -110.8831895046 energy(sigma->0) = -110.89383181
d Force = 0.7997756E-01[ 0.628E-01, 0.972E-01] d Energy = 0.8000079E-01-0.232E-04
d Force = 0.5727415E+01[ 0.582E+01, 0.563E+01] d Ewald = 0.5727297E+01 0.118E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.080001 1 .order -0.079978 -0.097160 -0.062796
(g-gl).g = 0.378E+00 g.g = 0.389E+00 gl.gl = 0.467E+00
g(Force) = 0.389E+00 g(Stress)= 0.000E+00 ortho =-0.100E-01
gamma = 0.80909
trial = 0.25511
opt step = 0.72127 (harmonic = 0.72127) maximal distance =0.08227957
next E = -110.956505 (d E = -0.13735)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3852589E-01 (-0.2470716E+01)
number of electron 54.0000037 magnetization 1.7677358
augmentation part 2.3686935 magnetization 0.0657263
free energy = -0.110937671470E+03 energy without entropy= -0.110935963855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1220367E-01 (-0.4838514E-01)
number of electron 54.0000036 magnetization 1.7611580
augmentation part 2.3930587 magnetization 0.3618882
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3544
0.3544
free energy = -0.110949875140E+03 energy without entropy= -0.110912358933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7592941E-03 (-0.5531924E-02)
number of electron 54.0000037 magnetization 1.7600181
augmentation part 2.3735433 magnetization 0.1696280
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7839
1.1751 0.3927
free energy = -0.110950634434E+03 energy without entropy= -0.110935798266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3119851E-02 (-0.1659746E-02)
number of electron 54.0000038 magnetization 1.7673389
augmentation part 2.3648777 magnetization 0.0366192
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
1.5911 0.5561 0.5561
free energy = -0.110953754285E+03 energy without entropy= -0.110957340157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8598187E-03 (-0.2364923E-02)
number of electron 54.0000036 magnetization 1.7619165
augmentation part 2.3967758 magnetization 0.4272673
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9791
2.1850 0.9101 0.4107 0.4107
free energy = -0.110954614104E+03 energy without entropy= -0.110912956423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.7624829E-02 (-0.1196844E-02)
number of electron 54.0000037 magnetization 1.7633660
augmentation part 2.3721208 magnetization 0.1268668
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
2.2889 0.9311 0.9311 0.3972 0.3972
free energy = -0.110946989275E+03 energy without entropy= -0.110936450678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7515939E-02 (-0.1535394E-03)
number of electron 54.0000037 magnetization 1.7638806
augmentation part 2.3748951 magnetization 0.1589965
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
2.3250 1.2717 0.9967 0.6767 0.3976 0.3976
free energy = -0.110954505214E+03 energy without entropy= -0.110939177484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2897297E-03 (-0.4490492E-04)
number of electron 54.0000037 magnetization 1.7636558
augmentation part 2.3767625 magnetization 0.1849146
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9263
2.3124 0.9257 0.9257 0.3960 0.3960 0.7643 0.7643
free energy = -0.110954794944E+03 energy without entropy= -0.110936281788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1560776E-03 (-0.4036365E-04)
number of electron 54.0000037 magnetization 1.7636986
augmentation part 2.3757549 magnetization 0.1727131
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9302
2.3065 0.8960 0.8960 0.9713 0.9713 0.3969 0.3969 0.6067
free energy = -0.110954951021E+03 energy without entropy= -0.110938012305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2795834E-05 (-0.4500176E-05)
number of electron 54.0000037 magnetization 1.7636986
augmentation part 2.3757549 magnetization 0.1727131
free energy = -0.110954953817E+03 energy without entropy= -0.110937925236E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4732 2 -59.2938 3 -59.5175 4 -59.9468 5 -59.3779
6 -60.0328 7 -42.6272 8 -42.5385 9 -42.6225 10 -42.3040
11 -42.2807 12 -42.1475 13 -42.0402 14 -41.7031 15 -41.6896
16 -42.4025 17 -42.5114 18 -42.4524 19 -81.0378 20 -79.8034
21 -80.9807
E-fermi : -4.6456 XC(G=0): -0.2906 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9110 1.00000
2 -25.3053 1.00000
3 -24.6697 1.00000
4 -19.5444 1.00000
5 -17.4210 1.00000
6 -17.1353 1.00000
7 -15.8050 1.00000
8 -14.7392 1.00000
9 -13.3646 1.00000
10 -12.0577 1.00000
11 -11.9599 1.00000
12 -11.5030 1.00000
13 -11.4071 1.00000
14 -11.0110 1.00000
15 -10.7622 1.00000
16 -10.7413 1.00000
17 -10.5585 1.00000
18 -10.4525 1.00000
19 -9.7006 1.00000
20 -9.2208 1.00000
21 -8.2537 1.00000
22 -7.9100 1.00000
23 -7.6296 1.00000
24 -7.3556 1.00000
25 -7.1847 1.00000
26 -6.4866 1.00000
27 -5.4870 1.00000
28 -4.7497 0.88112
29 -2.2057 -0.00000
30 -0.8417 -0.00000
31 -0.6238 -0.00000
32 -0.4803 -0.00000
33 -0.2571 -0.00000
34 -0.2359 -0.00000
35 -0.0863 -0.00000
36 0.0924 -0.00000
37 0.1375 -0.00000
38 0.2088 -0.00000
39 0.2535 -0.00000
40 0.3108 -0.00000
41 0.3230 -0.00000
42 0.4136 -0.00000
43 0.4288 -0.00000
44 0.4562 -0.00000
45 0.4688 -0.00000
46 0.5196 -0.00000
47 0.5376 -0.00000
48 0.5663 -0.00000
49 0.5830 -0.00000
50 0.6018 -0.00000
51 0.6416 -0.00000
52 0.6645 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8223 1.00000
2 -25.2174 1.00000
3 -23.7885 1.00000
4 -19.4978 1.00000
5 -17.4014 1.00000
6 -17.1109 1.00000
7 -15.4775 1.00000
8 -14.6671 1.00000
9 -13.2473 1.00000
10 -11.9976 1.00000
11 -11.8807 1.00000
12 -11.4781 1.00000
13 -11.3450 1.00000
14 -10.9759 1.00000
15 -10.7270 1.00000
16 -10.4928 1.00000
17 -10.4001 1.00000
18 -10.0221 1.00000
19 -9.2642 1.00000
20 -9.0709 1.00000
21 -8.1562 1.00000
22 -7.7974 1.00000
23 -7.4657 1.00000
24 -7.2866 1.00000
25 -7.1186 1.00000
26 -5.0777 1.00460
27 -4.5398 0.11428
28 -3.2040 -0.00000
29 -2.1546 -0.00000
30 -0.7709 -0.00000
31 -0.5043 -0.00000
32 -0.3776 -0.00000
33 -0.2282 -0.00000
34 -0.1123 -0.00000
35 -0.0630 -0.00000
36 0.1353 -0.00000
37 0.1537 -0.00000
38 0.2329 -0.00000
39 0.2755 -0.00000
40 0.3035 -0.00000
41 0.3334 -0.00000
42 0.3842 -0.00000
43 0.4375 -0.00000
44 0.4537 -0.00000
45 0.4863 -0.00000
46 0.5196 -0.00000
47 0.5384 -0.00000
48 0.5496 -0.00000
49 0.5663 -0.00000
50 0.6017 -0.00000
51 0.6234 -0.00000
52 0.6690 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.745 27.555 -0.004 0.007 0.003 -0.007 0.013 0.006
27.555 38.460 -0.005 0.010 0.004 -0.010 0.018 0.008
-0.004 -0.005 4.377 0.003 -0.001 8.167 0.006 -0.001
0.007 0.010 0.003 4.379 0.002 0.006 8.169 0.004
0.003 0.004 -0.001 0.002 4.377 -0.001 0.004 8.166
-0.007 -0.010 8.167 0.006 -0.001 15.247 0.011 -0.002
0.013 0.018 0.006 8.169 0.004 0.011 15.251 0.008
0.006 0.008 -0.001 0.004 8.166 -0.002 0.008 15.245
pseudopotential strength for first ion, spin component: 2
19.684 27.471 -0.012 -0.012 -0.003 -0.022 -0.022 -0.006
27.471 38.343 -0.016 -0.017 -0.005 -0.031 -0.031 -0.009
-0.012 -0.016 4.355 -0.003 -0.002 8.126 -0.005 -0.003
-0.012 -0.017 -0.003 4.347 -0.002 -0.005 8.111 -0.004
-0.003 -0.005 -0.002 -0.002 4.354 -0.003 -0.004 8.124
-0.022 -0.031 8.126 -0.005 -0.003 15.171 -0.009 -0.006
-0.022 -0.031 -0.005 8.111 -0.004 -0.009 15.143 -0.007
-0.006 -0.009 -0.003 -0.004 8.124 -0.006 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
8.816 -4.382 -1.337 -1.334 -2.061 0.523 0.409 0.810
-4.382 2.496 0.955 0.850 1.394 -0.337 -0.207 -0.499
-1.337 0.955 5.125 -1.067 -0.104 -1.620 0.376 0.085
-1.334 0.850 -1.067 2.557 -0.044 0.376 -0.585 -0.002
-2.061 1.394 -0.104 -0.044 4.506 0.083 -0.004 -1.385
0.523 -0.337 -1.620 0.376 0.083 0.540 -0.125 -0.039
0.409 -0.207 0.376 -0.585 -0.004 -0.125 0.159 0.015
0.810 -0.499 0.085 -0.002 -1.385 -0.039 0.015 0.453
total augmentation occupancy for first ion, spin component: 2
0.573 -0.367 0.015 -0.050 0.001 -0.014 -0.019 -0.007
-0.367 0.307 0.075 0.263 0.076 -0.001 -0.008 -0.004
0.015 0.075 0.166 0.153 0.065 -0.046 0.002 -0.006
-0.050 0.263 0.153 0.536 0.154 -0.001 -0.049 -0.005
0.001 0.076 0.065 0.154 0.149 -0.006 -0.003 -0.039
-0.014 -0.001 -0.046 -0.001 -0.006 0.016 -0.004 0.000
-0.019 -0.008 0.002 -0.049 -0.003 -0.004 0.009 -0.002
-0.007 -0.004 -0.006 -0.005 -0.039 0.000 -0.002 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1091.89925 1792.94919 254.61927 244.35999 -439.92448 -216.00623
Hartree 1731.55062 2204.71303 1104.70550 151.34449 -339.71703 -186.55624
E(xc) -214.29477 -213.23319 -214.35657 0.54823 -0.13193 0.02763
Local -3386.31307 -4543.30413 -1949.04883 -390.37896 773.85612 406.82432
n-local -85.08085 -85.46575 -93.98087 -0.67228 -3.66694 -1.28595
augment 12.81458 12.54208 16.04466 0.12908 0.81834 -0.17117
Kinetic 845.37545 828.79176 877.90642 -4.55132 9.01138 -3.03886
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1046364 -2.0628559 -3.1662837 0.7792296 0.2454570 -0.2065033
in kB -0.4145148 -0.2754217 -0.4227457 0.1040387 0.0327721 -0.0275712
external PRESSURE = -0.3708941 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.144E+03 -.309E+02 -.616E+02 0.142E+03 0.325E+02 0.613E+02 0.157E+01 -.131E+01 0.232E+00 -.376E-02 -.599E-02 0.171E-01
-.926E+02 0.478E+02 0.101E+03 0.932E+02 -.515E+02 -.100E+03 -.586E+00 0.373E+01 0.181E+00 -.328E-02 -.126E-01 0.112E-01
-.127E+03 -.139E+03 -.438E+01 0.127E+03 0.140E+03 0.475E+01 -.883E+00 -.234E+00 -.464E+00 -.455E-03 -.170E-01 0.515E-02
0.101E+03 0.140E+03 -.982E+02 -.107E+03 -.142E+03 0.101E+03 0.595E+01 0.270E+01 -.283E+01 0.892E-02 -.102E-01 0.624E-02
-.583E+02 -.110E+03 0.973E+01 0.602E+02 0.114E+03 -.974E+01 -.103E+01 -.431E+01 -.110E+01 -.185E-02 0.526E-01 -.960E-02
0.123E+03 -.161E+03 -.164E+02 -.126E+03 0.167E+03 0.166E+02 0.273E+01 -.631E+01 -.355E+00 -.122E-01 0.589E-02 0.109E-01
0.950E+01 -.237E+01 0.759E+02 -.120E+02 0.222E+01 -.809E+02 0.250E+01 -.184E+00 0.495E+01 -.148E-03 -.137E-02 0.122E-02
-.518E+01 -.636E+02 0.371E+02 0.454E+01 0.679E+02 -.405E+02 0.131E+01 -.432E+01 0.331E+01 -.502E-03 -.103E-02 -.722E-03
-.424E+02 -.324E+02 -.491E+02 0.445E+02 0.334E+02 0.537E+02 -.231E+01 -.146E+01 -.483E+01 -.115E-02 -.307E-02 0.197E-02
0.139E+01 0.735E+02 -.367E+02 -.386E+00 -.788E+02 0.390E+02 -.701E+00 0.521E+01 -.239E+01 0.871E-03 0.537E-03 -.881E-04
0.312E+02 -.129E+02 -.683E+02 -.328E+02 0.162E+02 0.722E+02 0.171E+01 -.347E+01 -.397E+01 0.240E-02 -.226E-03 0.101E-02
0.622E+02 0.331E+02 0.327E+02 -.666E+02 -.333E+02 -.367E+02 0.416E+01 0.151E+00 0.399E+01 0.158E-02 -.183E-02 0.122E-02
-.585E+02 0.819E+01 0.373E+01 0.626E+02 -.946E+01 -.394E+01 -.458E+01 0.136E+01 0.275E+00 0.608E-02 0.540E-02 0.741E-03
0.455E+01 -.363E+02 0.536E+02 -.508E+01 0.384E+02 -.577E+02 0.517E+00 -.228E+01 0.442E+01 -.103E-02 0.653E-02 -.325E-02
0.322E+01 -.494E+02 -.447E+02 -.381E+01 0.539E+02 0.498E+02 0.492E+00 -.391E+01 -.436E+01 0.133E-02 0.658E-02 0.256E-02
0.796E+02 -.169E+02 0.106E+01 -.855E+02 0.165E+02 -.134E+01 0.574E+01 0.209E+00 0.168E+00 0.324E-03 0.268E-02 0.181E-02
0.333E+01 -.504E+02 -.627E+02 -.172E+01 0.530E+02 0.682E+02 -.142E+01 -.249E+01 -.506E+01 -.307E-02 -.470E-03 0.188E-03
0.373E+01 -.612E+02 0.470E+02 -.170E+01 0.649E+02 -.516E+02 -.195E+01 -.344E+01 0.427E+01 -.481E-02 0.262E-03 0.343E-02
-.199E+03 0.182E+03 0.304E+02 0.227E+03 -.203E+03 -.428E+02 -.281E+02 0.216E+02 0.125E+02 0.563E-03 0.255E-01 0.201E-01
0.135E+03 0.163E+03 -.161E+02 -.160E+03 -.198E+03 0.191E+02 0.245E+02 0.356E+02 -.299E+01 -.825E-02 0.619E-02 0.837E-02
0.143E+03 0.556E+02 0.504E+02 -.159E+03 -.831E+02 -.598E+02 0.158E+02 0.280E+02 0.975E+01 0.136E-01 -.190E-02 0.277E-01
-----------------------------------------------------------------------------------------------
-.254E+02 -.648E+02 -.159E+02 -.853E-13 0.568E-13 0.426E-13 0.254E+02 0.647E+02 0.157E+02 -.481E-02 0.564E-01 0.107E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.09611 9.89592 10.55639 -0.006167 0.271058 -0.113180
6.88649 10.98685 9.24132 0.021411 -0.020687 0.482111
7.38376 12.17206 9.64247 -0.360963 0.557985 -0.083895
4.83263 7.80202 11.38983 -0.110500 0.074102 -0.172976
24.51046 10.17371 9.74023 0.773300 -0.273373 -1.129090
3.97055 11.60743 10.36697 -0.038018 -0.523378 -0.096001
6.38826 11.01790 8.26206 0.041371 -0.332502 -0.017092
7.15219 13.02607 8.98937 0.669038 0.049918 -0.053131
7.83826 12.44632 10.61349 -0.231064 -0.488662 -0.272366
4.98136 6.81531 11.83756 0.298574 -0.114070 -0.065301
4.51341 8.50672 12.18098 0.113941 -0.119742 -0.075056
4.04041 7.76247 10.63365 -0.183984 -0.143292 0.074488
25.60501 9.84994 9.68006 -0.482888 0.095085 0.063599
24.39465 10.69402 8.74174 -0.017203 -0.179077 0.268046
24.42487 10.89490 10.53977 -0.097466 0.612202 0.773464
2.87756 11.55807 10.33063 -0.115119 -0.158291 -0.113054
4.24749 12.06130 11.31547 0.186729 0.128784 0.454271
4.33640 12.24572 9.56586 0.072837 0.277399 -0.362577
6.04712 8.24732 10.71943 0.028081 0.042915 0.106433
23.73955 9.07480 9.84153 -0.168821 -0.250905 0.011402
4.50698 10.27727 10.23218 -0.393091 0.494531 0.319905
-----------------------------------------------------------------------------------
total drift: 0.000260 0.000355 -0.041821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9549538170 eV
energy without entropy= -110.9379252365 energy(sigma->0) = -110.94927762
d Force = 0.5620277E-01[-0.234E-02, 0.115E+00] d Energy = 0.5580086E-01 0.402E-03
d Force = 0.1096948E+02[ 0.113E+02, 0.106E+02] d Ewald = 0.1096929E+02 0.191E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7187636E-01 (-0.1134576E+01)
number of electron 54.0000019 magnetization 1.7654909
augmentation part 2.3715754 magnetization 0.1514353
free energy = -0.111026827378E+03 energy without entropy= -0.111015899303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.9031596E-02 (-0.2198019E-01)
number of electron 54.0000018 magnetization 1.7625816
augmentation part 2.3777335 magnetization 0.2273789
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5546
0.5546
free energy = -0.111035858973E+03 energy without entropy= -0.111012161852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.7348562E-03 (-0.1564630E-02)
number of electron 54.0000018 magnetization 1.7612988
augmentation part 2.3721473 magnetization 0.1845675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7957
1.0578 0.5336
free energy = -0.111035124117E+03 energy without entropy= -0.111020186509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1140087E-02 (-0.1114214E-02)
number of electron 54.0000018 magnetization 1.7636509
augmentation part 2.3646963 magnetization 0.0708467
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6406
1.0842 0.4188 0.4188
free energy = -0.111036264205E+03 energy without entropy= -0.111035282313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2856246E-02 (-0.3283812E-03)
number of electron 54.0000018 magnetization 1.7633644
augmentation part 2.3738357 magnetization 0.1757728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8042
1.1919 1.1919 0.4165 0.4165
free energy = -0.111033407959E+03 energy without entropy= -0.111016885064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2625736E-02 (-0.6472389E-03)
number of electron 54.0000018 magnetization 1.7628568
augmentation part 2.3727459 magnetization 0.1684777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
2.0635 2.0635 0.7949 0.4230 0.4230
free energy = -0.111036033694E+03 energy without entropy= -0.111020806566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1613029E-02 (-0.8478607E-03)
number of electron 54.0000018 magnetization 1.7641660
augmentation part 2.3701201 magnetization 0.1400368
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
2.5231 2.5231 1.0166 0.7245 0.4188 0.4188
free energy = -0.111034420665E+03 energy without entropy= -0.111023754340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1122487E-02 (-0.4769578E-03)
number of electron 54.0000018 magnetization 1.7637260
augmentation part 2.3755932 magnetization 0.2026293
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
1.9545 1.7700 1.7700 0.9132 0.4160 0.4160 0.6222
free energy = -0.111033298178E+03 energy without entropy= -0.111014157951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3564241E-02 (-0.9599287E-03)
number of electron 54.0000018 magnetization 1.7634349
augmentation part 2.3742432 magnetization 0.1852667
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
2.0455 2.0455 2.1906 0.4167 0.4167 0.9608 0.9608 0.6255
free energy = -0.111036862419E+03 energy without entropy= -0.111019742506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2243192E-03 (-0.7548100E-03)
number of electron 54.0000018 magnetization 1.7635165
augmentation part 2.3729960 magnetization 0.1690620
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
2.3650 2.3650 2.3258 1.0761 1.0761 0.4165 0.4165 0.7177 0.6048
free energy = -0.111036638099E+03 energy without entropy= -0.111021550019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4311557E-03 (-0.5801592E-03)
number of electron 54.0000018 magnetization 1.7635863
augmentation part 2.3729157 magnetization 0.1684316
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
2.5082 2.5082 2.3400 1.0607 1.0607 0.4167 0.4167 0.7564 0.7564 0.6402
free energy = -0.111036206944E+03 energy without entropy= -0.111021188357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1954336E-02 (-0.6519879E-04)
number of electron 54.0000018 magnetization 1.7635916
augmentation part 2.3731796 magnetization 0.1716759
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
2.5422 2.5422 2.3278 1.1361 1.1361 0.4166 0.4166 0.9474 0.9474 0.7022
0.6010
free energy = -0.111038161279E+03 energy without entropy= -0.111022719274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6490949E-03 (-0.4191113E-05)
number of electron 54.0000018 magnetization 1.7636106
augmentation part 2.3733199 magnetization 0.1733552
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
2.5554 2.5554 2.3750 1.4486 1.4486 1.0655 1.0655 0.4166 0.4166 0.6959
0.6959 0.6047
free energy = -0.111038810374E+03 energy without entropy= -0.111023214391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 14) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1781796E-03 (-0.8171070E-05)
number of electron 54.0000018 magnetization 1.7636425
augmentation part 2.3732980 magnetization 0.1734376
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
2.5610 2.5610 2.4427 1.6091 1.6091 1.1154 1.1154 0.4166 0.4166 0.8534
0.8534 0.6696 0.6199
free energy = -0.111038988554E+03 energy without entropy= -0.111023365992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1468560E-03 (-0.1702750E-05)
number of electron 54.0000018 magnetization 1.7636518
augmentation part 2.3733743 magnetization 0.1747970
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
2.5604 2.5604 2.4886 1.8156 1.4779 1.1411 1.1411 0.4166 0.4166 1.0058
0.8661 0.7060 0.6093 0.6183
free energy = -0.111039135410E+03 energy without entropy= -0.111023364376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 16) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4958742E-04 (-0.3393113E-06)
number of electron 54.0000018 magnetization 1.7636694
augmentation part 2.3733389 magnetization 0.1744062
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
2.5604 2.5604 2.5116 1.7111 1.7111 1.2872 1.2872 0.4166 0.4166 1.0531
0.8332 0.8332 0.6174 0.6478 0.6478
free energy = -0.111039184997E+03 energy without entropy= -0.111023454698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6519474E-04 (-0.1652359E-06)
number of electron 54.0000018 magnetization 1.7636852
augmentation part 2.3733070 magnetization 0.1741344
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2963
2.5585 2.5585 2.6927 2.0888 1.5951 1.3387 1.3387 1.1288 1.1288 0.4166
0.4166 0.8639 0.7227 0.6218 0.6354 0.6354
free energy = -0.111039250192E+03 energy without entropy= -0.111023554379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4817251E-04 (-0.2083010E-06)
number of electron 54.0000018 magnetization 1.7636910
augmentation part 2.3732843 magnetization 0.1739365
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
2.5594 2.5594 3.0201 2.3793 1.5198 1.5198 1.2227 1.2227 0.4166 0.4166
1.1317 0.8440 0.8440 0.7657 0.6512 0.6210 0.6052
free energy = -0.111039298365E+03 energy without entropy= -0.111023623699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2267767E-04 (-0.1388578E-06)
number of electron 54.0000018 magnetization 1.7636933
augmentation part 2.3733059 magnetization 0.1742060
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
2.5588 2.5588 3.1756 2.4446 1.4872 1.4872 1.3608 1.3608 0.4166 0.4166
1.0271 1.0271 0.8186 0.8186 0.6980 0.6332 0.6088 0.5515
free energy = -0.111039321042E+03 energy without entropy= -0.111023618721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 20) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1816490E-04 (-0.8566594E-07)
number of electron 54.0000018 magnetization 1.7637008
augmentation part 2.3732969 magnetization 0.1740567
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3435
3.7845 2.5589 2.5589 2.4820 1.7984 1.5284 1.5284 1.2925 1.1035 1.1035
0.4166 0.4166 0.8756 0.8756 0.7461 0.6816 0.6370 0.6150 0.5239
free energy = -0.111039339207E+03 energy without entropy= -0.111023653399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 21) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1812841E-04 (-0.8613527E-07)
number of electron 54.0000018 magnetization 1.7637045
augmentation part 2.3733115 magnetization 0.1742503
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
5.1098 2.5589 2.5589 2.5200 2.3261 1.5546 1.5546 1.1130 1.1130 1.1740
1.1740 0.4166 0.4166 0.8423 0.8423 0.6918 0.6918 0.6256 0.6170 0.4990
free energy = -0.111039357336E+03 energy without entropy= -0.111023651564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 22) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9597346E-05 (-0.3072462E-07)
number of electron 54.0000018 magnetization 1.7637045
augmentation part 2.3733115 magnetization 0.1742503
free energy = -0.111039366933E+03 energy without entropy= -0.111023665329E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4639 2 -59.2665 3 -59.4763 4 -59.9786 5 -59.3409
6 -60.0666 7 -42.5500 8 -42.5804 9 -42.6577 10 -42.2911
11 -42.2941 12 -42.1702 13 -42.1257 14 -41.7618 15 -41.5276
16 -42.3639 17 -42.4122 18 -42.3625 19 -81.0738 20 -79.7989
21 -81.0146
E-fermi : -4.6616 XC(G=0): -0.2884 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9570 1.00000
2 -25.3607 1.00000
3 -24.5496 1.00000
4 -19.4824 1.00000
5 -17.3996 1.00000
6 -17.1506 1.00000
7 -15.8256 1.00000
8 -14.7044 1.00000
9 -13.3780 1.00000
10 -12.0881 1.00000
11 -11.9780 1.00000
12 -11.4701 1.00000
13 -11.4162 1.00000
14 -11.0302 1.00000
15 -10.7613 1.00000
16 -10.7603 1.00000
17 -10.4781 1.00000
18 -10.3697 1.00000
19 -9.6523 1.00000
20 -9.2318 1.00000
21 -8.2708 1.00000
22 -7.9187 1.00000
23 -7.6453 1.00000
24 -7.3294 1.00000
25 -7.1771 1.00000
26 -6.5597 1.00000
27 -5.4808 1.00000
28 -4.7660 0.88185
29 -2.1908 -0.00000
30 -0.8185 -0.00000
31 -0.6248 -0.00000
32 -0.4625 -0.00000
33 -0.2624 -0.00000
34 -0.2270 -0.00000
35 -0.0686 -0.00000
36 0.0835 -0.00000
37 0.1309 -0.00000
38 0.1775 -0.00000
39 0.2583 -0.00000
40 0.3067 -0.00000
41 0.3301 -0.00000
42 0.3918 -0.00000
43 0.4376 -0.00000
44 0.4447 -0.00000
45 0.4605 -0.00000
46 0.5238 -0.00000
47 0.5529 -0.00000
48 0.5624 -0.00000
49 0.5691 -0.00000
50 0.5928 -0.00000
51 0.6312 -0.00000
52 0.6400 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8677 1.00000
2 -25.2729 1.00000
3 -23.6449 1.00000
4 -19.4374 1.00000
5 -17.3786 1.00000
6 -17.1274 1.00000
7 -15.4993 1.00000
8 -14.6324 1.00000
9 -13.2630 1.00000
10 -12.0281 1.00000
11 -11.9010 1.00000
12 -11.4455 1.00000
13 -11.3522 1.00000
14 -10.9946 1.00000
15 -10.7463 1.00000
16 -10.3943 1.00000
17 -10.3185 1.00000
18 -10.0738 1.00000
19 -9.2164 1.00000
20 -9.0809 1.00000
21 -8.1704 1.00000
22 -7.8024 1.00000
23 -7.4871 1.00000
24 -7.2508 1.00000
25 -7.1230 1.00000
26 -5.0712 1.00683
27 -4.5547 0.11132
28 -3.2165 -0.00000
29 -2.1425 -0.00000
30 -0.7218 -0.00000
31 -0.4947 -0.00000
32 -0.3500 -0.00000
33 -0.1931 -0.00000
34 -0.0840 -0.00000
35 -0.0076 -0.00000
36 0.1605 -0.00000
37 0.1931 -0.00000
38 0.2520 -0.00000
39 0.2941 -0.00000
40 0.3275 -0.00000
41 0.3644 -0.00000
42 0.4067 -0.00000
43 0.4476 -0.00000
44 0.4722 -0.00000
45 0.5107 -0.00000
46 0.5389 -0.00000
47 0.5643 -0.00000
48 0.5730 -0.00000
49 0.5857 -0.00000
50 0.6132 -0.00000
51 0.6444 -0.00000
52 0.6891 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.745 27.555 -0.004 0.008 0.002 -0.007 0.015 0.004
27.555 38.460 -0.005 0.011 0.003 -0.010 0.021 0.006
-0.004 -0.005 4.378 0.003 -0.000 8.168 0.006 -0.001
0.008 0.011 0.003 4.379 0.002 0.006 8.169 0.004
0.002 0.003 -0.000 0.002 4.377 -0.001 0.004 8.167
-0.007 -0.010 8.168 0.006 -0.001 15.248 0.011 -0.002
0.015 0.021 0.006 8.169 0.004 0.011 15.251 0.008
0.004 0.006 -0.001 0.004 8.167 -0.002 0.008 15.246
pseudopotential strength for first ion, spin component: 2
19.683 27.470 -0.012 -0.011 -0.004 -0.022 -0.020 -0.008
27.470 38.342 -0.017 -0.015 -0.006 -0.031 -0.028 -0.011
-0.012 -0.017 4.356 -0.003 -0.002 8.127 -0.005 -0.003
-0.011 -0.015 -0.003 4.347 -0.002 -0.005 8.111 -0.003
-0.004 -0.006 -0.002 -0.002 4.354 -0.003 -0.003 8.124
-0.022 -0.031 8.127 -0.005 -0.003 15.172 -0.009 -0.006
-0.020 -0.028 -0.005 8.111 -0.003 -0.009 15.143 -0.006
-0.008 -0.011 -0.003 -0.003 8.124 -0.006 -0.006 15.167
total augmentation occupancy for first ion, spin component: 1
8.932 -4.453 -1.413 -1.360 -2.070 0.552 0.420 0.813
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-1.413 0.999 5.201 -1.047 -0.159 -1.649 0.371 0.105
-1.360 0.864 -1.047 2.580 -0.040 0.370 -0.592 -0.005
-2.070 1.401 -0.159 -0.040 4.554 0.103 -0.006 -1.404
0.552 -0.354 -1.649 0.370 0.103 0.551 -0.123 -0.046
0.420 -0.213 0.371 -0.592 -0.006 -0.123 0.161 0.016
0.813 -0.501 0.105 -0.005 -1.404 -0.046 0.016 0.460
total augmentation occupancy for first ion, spin component: 2
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0.013 0.077 0.169 0.157 0.065 -0.047 0.001 -0.005
-0.049 0.263 0.157 0.539 0.154 -0.002 -0.050 -0.005
0.002 0.075 0.065 0.154 0.149 -0.006 -0.003 -0.040
-0.013 -0.002 -0.047 -0.002 -0.006 0.016 -0.004 0.000
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-0.007 -0.004 -0.005 -0.005 -0.040 0.000 -0.002 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1090.35890 1785.43682 255.62931 237.16343 -442.54399 -216.77011
Hartree 1730.15358 2199.68543 1103.28374 148.29441 -339.39278 -186.54715
E(xc) -214.23116 -213.17968 -214.24298 0.55297 -0.14959 0.02644
Local -3382.91440 -4531.21744 -1949.12332 -381.29044 775.29934 406.96770
n-local -84.81385 -85.09653 -94.05824 -0.82273 -3.54834 -1.44567
augment 12.76520 12.51325 16.14986 0.20182 0.81450 -0.09356
Kinetic 844.52830 828.24684 877.52868 -3.69598 9.47985 -2.30521
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2092924 -2.6671512 -3.8888159 0.4034890 -0.0410141 -0.1675621
in kB -0.4284880 -0.3561041 -0.5192144 0.0538717 -0.0054760 -0.0223720
external PRESSURE = -0.4346022 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.141E+03 -.332E+02 -.639E+02 0.140E+03 0.346E+02 0.633E+02 0.154E+01 -.994E+00 0.377E+00 0.554E-05 -.532E-04 -.295E-04
-.915E+02 0.478E+02 0.101E+03 0.922E+02 -.513E+02 -.100E+03 -.602E+00 0.389E+01 0.104E+00 -.949E-04 -.565E-04 0.397E-04
-.124E+03 -.139E+03 -.474E+01 0.124E+03 0.139E+03 0.499E+01 -.818E+00 -.553E+00 -.574E+00 -.151E-03 -.988E-04 0.198E-04
0.101E+03 0.141E+03 -.966E+02 -.107E+03 -.144E+03 0.993E+02 0.589E+01 0.276E+01 -.277E+01 0.680E-04 -.106E-03 0.107E-04
-.571E+02 -.108E+03 0.108E+02 0.586E+02 0.112E+03 -.106E+02 -.130E+01 -.419E+01 -.484E+00 0.159E-03 0.784E-04 -.319E-04
0.123E+03 -.161E+03 -.149E+02 -.126E+03 0.167E+03 0.152E+02 0.280E+01 -.623E+01 -.259E+00 -.108E-03 0.754E-04 -.594E-05
0.788E+01 -.177E+01 0.760E+02 -.101E+02 0.157E+01 -.808E+02 0.227E+01 -.164E+00 0.497E+01 -.260E-04 -.145E-04 0.272E-04
-.660E+01 -.631E+02 0.384E+02 0.605E+01 0.677E+02 -.421E+02 0.118E+01 -.434E+01 0.352E+01 -.357E-04 -.350E-04 0.157E-04
-.430E+02 -.316E+02 -.496E+02 0.451E+02 0.326E+02 0.545E+02 -.240E+01 -.135E+01 -.496E+01 -.434E-04 -.319E-04 -.233E-04
0.258E+00 0.736E+02 -.360E+02 0.811E+00 -.788E+02 0.382E+02 -.782E+00 0.517E+01 -.233E+01 0.636E-05 -.968E-04 0.416E-04
0.314E+02 -.119E+02 -.683E+02 -.330E+02 0.152E+02 0.722E+02 0.175E+01 -.338E+01 -.402E+01 -.233E-04 0.639E-05 0.542E-04
0.620E+02 0.335E+02 0.326E+02 -.663E+02 -.338E+02 -.364E+02 0.418E+01 0.232E+00 0.394E+01 -.450E-04 -.346E-04 -.270E-04
-.589E+02 0.844E+01 0.313E+01 0.634E+02 -.986E+01 -.329E+01 -.476E+01 0.142E+01 0.204E+00 0.245E-04 0.236E-04 -.143E-05
0.505E+01 -.368E+02 0.539E+02 -.569E+01 0.391E+02 -.585E+02 0.597E+00 -.242E+01 0.459E+01 0.249E-04 0.850E-05 0.104E-04
0.358E+01 -.484E+02 -.445E+02 -.411E+01 0.524E+02 0.490E+02 0.529E+00 -.367E+01 -.421E+01 0.325E-04 0.248E-04 -.227E-05
0.791E+02 -.168E+02 0.954E+00 -.848E+02 0.164E+02 -.122E+01 0.567E+01 0.166E+00 0.144E+00 0.858E-05 -.126E-05 0.338E-05
0.358E+01 -.503E+02 -.620E+02 -.211E+01 0.527E+02 0.671E+02 -.136E+01 -.245E+01 -.493E+01 -.284E-04 -.239E-04 -.308E-04
0.396E+01 -.608E+02 0.468E+02 -.210E+01 0.643E+02 -.511E+02 -.186E+01 -.338E+01 0.416E+01 -.191E-04 -.266E-04 0.201E-04
-.199E+03 0.179E+03 0.306E+02 0.227E+03 -.200E+03 -.433E+02 -.285E+02 0.210E+02 0.128E+02 0.212E-03 0.976E-04 -.103E-03
0.134E+03 0.160E+03 -.173E+02 -.158E+03 -.195E+03 0.208E+02 0.243E+02 0.347E+02 -.358E+01 0.758E-04 0.933E-04 -.534E-04
0.143E+03 0.550E+02 0.479E+02 -.159E+03 -.825E+02 -.573E+02 0.154E+02 0.279E+02 0.968E+01 -.155E-03 0.313E-03 0.304E-04
-----------------------------------------------------------------------------------------------
-.237E+02 -.641E+02 -.164E+02 0.568E-13 -.853E-13 -.355E-13 0.237E+02 0.641E+02 0.164E+02 -.114E-03 0.142E-03 -.354E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08059 9.90962 10.56993 0.139496 0.430469 -0.226306
6.88613 10.97727 9.24332 0.068986 0.312981 0.453105
7.38183 12.17051 9.64720 -0.413914 -0.112784 -0.323183
4.84403 7.79459 11.38549 -0.137369 -0.049951 -0.052625
24.51941 10.17453 9.72567 0.240122 -0.185889 -0.313269
3.95188 11.62124 10.36800 0.009880 -0.140623 0.027255
6.42092 11.00416 8.24131 0.056805 -0.359734 0.186109
7.18233 13.00802 8.97460 0.631520 0.245551 -0.097163
7.83704 12.42077 10.61560 -0.209311 -0.307867 -0.082015
5.00996 6.80401 11.82671 0.287768 -0.022044 -0.110009
4.51656 8.48364 12.18837 0.111285 -0.116530 -0.112715
4.04558 7.74181 10.63527 -0.134412 -0.106138 0.062727
25.60177 9.85086 9.68319 -0.262478 -0.005266 0.045176
24.39372 10.69473 8.74471 -0.045710 -0.070304 -0.015094
24.42410 10.89737 10.54534 -0.001028 0.270426 0.344964
2.85368 11.57603 10.33520 0.039573 -0.213863 -0.119204
4.22747 12.08376 11.32426 0.110188 0.021054 0.160246
4.31336 12.26972 9.55989 0.004220 0.065837 -0.137537
6.04902 8.26562 10.72021 -0.037613 -0.084080 0.115066
23.73604 9.07004 9.84305 0.073337 -0.009621 -0.079837
4.49809 10.29780 10.24364 -0.531343 0.438376 0.274311
-----------------------------------------------------------------------------------
total drift: -0.000360 0.019248 -0.019553
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0393669330 eV
energy without entropy= -111.0236653293 energy(sigma->0) = -111.03413307
d Force = 0.8363297E-01[ 0.571E-01, 0.110E+00] d Energy = 0.8441312E-01-0.780E-03
d Force = 0.8042575E+01[ 0.824E+01, 0.784E+01] d Ewald = 0.8042599E+01-0.237E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.084413 1 .order -0.083633 -0.110206 -0.057060
(g-gl).g = 0.313E+00 g.g = 0.320E+00 gl.gl = 0.389E+00
g(Force) = 0.320E+00 g(Stress)= 0.000E+00 ortho =-0.503E-02
gamma = 0.80454
trial = 0.34834
opt step = 0.66828 (harmonic = 0.72234) maximal distance =0.06266747
next E = -111.066176 (d E = -0.11122)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2048289E-01 (-0.9542892E+00)
number of electron 53.9999982 magnetization 1.7660250
augmentation part 2.3684945 magnetization 0.1469832
free energy = -0.111059840224E+03 energy without entropy= -0.111051161321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6170354E-02 (-0.1924634E-01)
number of electron 53.9999981 magnetization 1.7635789
augmentation part 2.3756458 magnetization 0.2285144
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4882
0.4882
free energy = -0.111066010578E+03 energy without entropy= -0.111042665086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1442681E-02 (-0.1766480E-02)
number of electron 53.9999981 magnetization 1.7620401
augmentation part 2.3717617 magnetization 0.2087555
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5485
0.5485 0.5485
free energy = -0.111067453259E+03 energy without entropy= -0.111050064502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4303602E-05 (-0.1134714E-02)
number of electron 53.9999981 magnetization 1.7626878
augmentation part 2.3638250 magnetization 0.1016243
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3657
0.5159 0.5159 0.0652
free energy = -0.111067457562E+03 energy without entropy= -0.111063572807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4810154E-02 (-0.7159155E-04)
number of electron 53.9999981 magnetization 1.7625757
augmentation part 2.3663059 magnetization 0.1277220
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5565
0.7094 0.7201 0.3984 0.3984
free energy = -0.111062647409E+03 energy without entropy= -0.111054566071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1679931E-02 (-0.2561665E-04)
number of electron 53.9999981 magnetization 1.7637202
augmentation part 2.3657703 magnetization 0.1216915
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5791
1.0718 0.7021 0.4549 0.3334 0.3334
free energy = -0.111060967477E+03 energy without entropy= -0.111053880667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5351610E-02 (-0.1486851E-02)
number of electron 53.9999982 magnetization 1.7631081
augmentation part 2.3666304 magnetization 0.1268771
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2279
2.4992 2.4992 0.8645 0.6590 0.4227 0.4227
free energy = -0.111055615867E+03 energy without entropy= -0.111046625526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9307652E-02 (-0.2335733E-02)
number of electron 53.9999981 magnetization 1.7640335
augmentation part 2.3673482 magnetization 0.1367436
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
2.4483 2.4483 1.8826 0.8676 0.4251 0.4251 0.5938
free energy = -0.111064923519E+03 energy without entropy= -0.111054838083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7384966E-03 (-0.1838417E-02)
number of electron 53.9999981 magnetization 1.7644696
augmentation part 2.3707414 magnetization 0.1702855
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
2.3821 2.3821 2.2029 0.4256 0.4256 0.9569 0.6965 0.6557
free energy = -0.111064185022E+03 energy without entropy= -0.111049524693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3790216E-02 (-0.6503194E-03)
number of electron 53.9999981 magnetization 1.7636353
augmentation part 2.3735977 magnetization 0.2057065
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
2.3516 2.3516 2.2540 0.4260 0.4260 0.9762 0.9762 0.7283 0.6197
free energy = -0.111067975238E+03 energy without entropy= -0.111049239078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6123944E-03 (-0.8501410E-04)
number of electron 53.9999981 magnetization 1.7637488
augmentation part 2.3704913 magnetization 0.1713055
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
2.4004 2.4004 2.3286 1.1797 1.1797 0.4260 0.4260 0.7056 0.7056 0.6065
free energy = -0.111068587633E+03 energy without entropy= -0.111054605998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2965571E-03 (-0.2137071E-03)
number of electron 53.9999981 magnetization 1.7637934
augmentation part 2.3704061 magnetization 0.1709482
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
2.4307 2.4307 2.4038 1.3885 1.3885 0.4261 0.4261 0.7659 0.7659 0.6057
0.6991
free energy = -0.111068291076E+03 energy without entropy= -0.111054238088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7809863E-03 (-0.3333990E-04)
number of electron 53.9999981 magnetization 1.7638001
augmentation part 2.3707403 magnetization 0.1748197
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
2.4491 2.4491 2.4109 1.6211 1.3184 0.4261 0.4261 0.8976 0.8976 0.7802
0.6270 0.6270
free energy = -0.111069072062E+03 energy without entropy= -0.111054524878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 14) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1613597E-03 (-0.2473143E-04)
number of electron 53.9999981 magnetization 1.7637937
augmentation part 2.3707736 magnetization 0.1747830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
2.4536 2.4536 2.4480 1.8756 1.5234 0.4261 0.4261 1.0527 1.0527 0.7622
0.7622 0.6195 0.6195
free energy = -0.111069233422E+03 energy without entropy= -0.111054677480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2365354E-03 (-0.4161236E-05)
number of electron 53.9999981 magnetization 1.7637889
augmentation part 2.3708594 magnetization 0.1756025
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
2.4543 2.4543 2.5122 2.0159 2.0159 0.4261 0.4261 1.0442 1.0442 0.8062
0.8062 0.7048 0.6092 0.6092
free energy = -0.111069469957E+03 energy without entropy= -0.111054813067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7458476E-04 (-0.1754314E-05)
number of electron 53.9999982 magnetization 1.7637592
augmentation part 2.3709134 magnetization 0.1763336
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
2.4538 2.4538 2.6339 2.6339 2.1819 1.1855 1.1855 0.4261 0.4261 0.8223
0.8223 0.8195 0.6780 0.6040 0.6040
free energy = -0.111069544542E+03 energy without entropy= -0.111054781488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5801494E-04 (-0.3371626E-06)
number of electron 53.9999982 magnetization 1.7637510
augmentation part 2.3709225 magnetization 0.1765112
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
2.4540 2.4540 2.6816 2.6816 2.1442 1.2227 1.2227 0.4261 0.4261 0.8774
0.8774 0.7727 0.7727 0.6562 0.6005 0.6005
free energy = -0.111069602557E+03 energy without entropy= -0.111054820007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 18) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1291102E-04 (-0.1418931E-06)
number of electron 53.9999982 magnetization 1.7637404
augmentation part 2.3709284 magnetization 0.1765191
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
2.4539 2.4539 2.6311 2.6311 2.2929 0.4261 0.4261 1.2067 1.2067 1.0015
1.0015 0.7805 0.7805 0.7924 0.6205 0.6205 0.5968
free energy = -0.111069615468E+03 energy without entropy= -0.111054827675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 19) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1687209E-04 (-0.6788030E-07)
number of electron 53.9999982 magnetization 1.7637069
augmentation part 2.3709339 magnetization 0.1765167
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
2.4539 2.4539 2.9101 2.9101 2.4242 1.5385 0.4261 0.4261 1.1178 1.1178
1.1472 0.9986 0.7856 0.7856 0.7049 0.6139 0.6117 0.6117
free energy = -0.111069632340E+03 energy without entropy= -0.111054834648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 20) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2068199E-04 (-0.7364149E-07)
number of electron 53.9999982 magnetization 1.7637010
augmentation part 2.3709202 magnetization 0.1763366
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
2.4539 2.4539 3.1027 2.7797 2.4340 1.8067 0.4261 0.4261 1.1122 1.1122
1.0023 1.0023 0.8578 0.7561 0.7561 0.6479 0.6479 0.5979 0.5979
free energy = -0.111069653022E+03 energy without entropy= -0.111054883931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 21) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3855650E-05 (-0.1275252E-07)
number of electron 53.9999982 magnetization 1.7637010
augmentation part 2.3709202 magnetization 0.1763366
free energy = -0.111069656877E+03 energy without entropy= -0.111054886137E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4556 2 -59.2469 3 -59.4436 4 -60.0062 5 -59.3172
6 -60.0990 7 -42.4764 8 -42.6161 9 -42.6969 10 -42.2724
11 -42.3016 12 -42.1873 13 -42.2299 14 -41.7738 15 -41.4318
16 -42.3305 17 -42.3259 18 -42.2851 19 -81.1060 20 -79.8049
21 -81.0461
E-fermi : -4.6784 XC(G=0): -0.2865 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9969 1.00000
2 -25.4094 1.00000
3 -24.4500 1.00000
4 -19.4292 1.00000
5 -17.3849 1.00000
6 -17.1580 1.00000
7 -15.8546 1.00000
8 -14.6715 1.00000
9 -13.3891 1.00000
10 -12.1183 1.00000
11 -11.9949 1.00000
12 -11.4475 1.00000
13 -11.4192 1.00000
14 -11.0429 1.00000
15 -10.7794 1.00000
16 -10.7762 1.00000
17 -10.4028 1.00000
18 -10.2896 1.00000
19 -9.6150 1.00000
20 -9.2388 1.00000
21 -8.2859 1.00000
22 -7.9287 1.00000
23 -7.6563 1.00000
24 -7.3236 1.00000
25 -7.1546 1.00000
26 -6.6326 1.00000
27 -5.4843 1.00000
28 -4.7828 0.88182
29 -2.1833 -0.00000
30 -0.8005 -0.00000
31 -0.6307 -0.00000
32 -0.4430 -0.00000
33 -0.2590 -0.00000
34 -0.2185 -0.00000
35 -0.0690 -0.00000
36 0.0849 -0.00000
37 0.1273 -0.00000
38 0.1788 -0.00000
39 0.2656 -0.00000
40 0.2998 -0.00000
41 0.3310 -0.00000
42 0.3948 -0.00000
43 0.4333 -0.00000
44 0.4427 -0.00000
45 0.4628 -0.00000
46 0.5250 -0.00000
47 0.5526 -0.00000
48 0.5662 -0.00000
49 0.5739 -0.00000
50 0.5899 -0.00000
51 0.6250 -0.00000
52 0.6387 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9071 1.00000
2 -25.3213 1.00000
3 -23.5224 1.00000
4 -19.3856 1.00000
5 -17.3625 1.00000
6 -17.1358 1.00000
7 -15.5298 1.00000
8 -14.5994 1.00000
9 -13.2761 1.00000
10 -12.0586 1.00000
11 -11.9200 1.00000
12 -11.4188 1.00000
13 -11.3574 1.00000
14 -11.0062 1.00000
15 -10.7620 1.00000
16 -10.3131 1.00000
17 -10.2398 1.00000
18 -10.1269 1.00000
19 -9.1790 1.00000
20 -9.0869 1.00000
21 -8.1827 1.00000
22 -7.8084 1.00000
23 -7.5043 1.00000
24 -7.2356 1.00000
25 -7.1107 1.00000
26 -5.0734 1.00867
27 -4.5707 0.10951
28 -3.2293 -0.00000
29 -2.1369 -0.00000
30 -0.7088 -0.00000
31 -0.5029 -0.00000
32 -0.3278 -0.00000
33 -0.1885 -0.00000
34 -0.0804 -0.00000
35 -0.0004 -0.00000
36 0.1694 -0.00000
37 0.1978 -0.00000
38 0.2569 -0.00000
39 0.2945 -0.00000
40 0.3336 -0.00000
41 0.3668 -0.00000
42 0.4135 -0.00000
43 0.4531 -0.00000
44 0.4724 -0.00000
45 0.5181 -0.00000
46 0.5481 -0.00000
47 0.5584 -0.00000
48 0.5753 -0.00000
49 0.5949 -0.00000
50 0.6195 -0.00000
51 0.6494 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
19.745 27.555 -0.004 0.009 0.002 -0.007 0.017 0.003
27.555 38.459 -0.005 0.012 0.002 -0.010 0.023 0.004
-0.004 -0.005 4.378 0.003 -0.000 8.168 0.006 -0.001
0.009 0.012 0.003 4.379 0.002 0.006 8.169 0.005
0.002 0.002 -0.000 0.002 4.378 -0.001 0.005 8.167
-0.007 -0.010 8.168 0.006 -0.001 15.249 0.010 -0.001
0.017 0.023 0.006 8.169 0.005 0.010 15.251 0.008
0.003 0.004 -0.001 0.005 8.167 -0.001 0.008 15.247
pseudopotential strength for first ion, spin component: 2
19.683 27.470 -0.012 -0.010 -0.005 -0.022 -0.019 -0.009
27.470 38.342 -0.017 -0.014 -0.007 -0.031 -0.026 -0.012
-0.012 -0.017 4.356 -0.003 -0.002 8.127 -0.005 -0.003
-0.010 -0.014 -0.003 4.347 -0.002 -0.005 8.111 -0.003
-0.005 -0.007 -0.002 -0.002 4.355 -0.003 -0.003 8.125
-0.022 -0.031 8.127 -0.005 -0.003 15.173 -0.009 -0.006
-0.019 -0.026 -0.005 8.111 -0.003 -0.009 15.143 -0.006
-0.009 -0.012 -0.003 -0.003 8.125 -0.006 -0.006 15.168
total augmentation occupancy for first ion, spin component: 1
9.038 -4.517 -1.484 -1.384 -2.076 0.579 0.431 0.815
-4.517 2.573 1.039 0.878 1.406 -0.369 -0.219 -0.503
-1.484 1.039 5.270 -1.027 -0.212 -1.676 0.365 0.125
-1.384 0.878 -1.027 2.597 -0.034 0.364 -0.597 -0.008
-2.076 1.406 -0.212 -0.034 4.596 0.123 -0.009 -1.421
0.579 -0.369 -1.676 0.364 0.123 0.562 -0.122 -0.053
0.431 -0.219 0.365 -0.597 -0.009 -0.122 0.163 0.017
0.815 -0.503 0.125 -0.008 -1.421 -0.053 0.017 0.467
total augmentation occupancy for first ion, spin component: 2
0.573 -0.366 0.012 -0.048 0.002 -0.013 -0.019 -0.007
-0.366 0.306 0.080 0.262 0.075 -0.002 -0.008 -0.005
0.012 0.080 0.172 0.160 0.065 -0.047 0.001 -0.005
-0.048 0.262 0.160 0.540 0.153 -0.002 -0.050 -0.005
0.002 0.075 0.065 0.153 0.149 -0.005 -0.003 -0.040
-0.013 -0.002 -0.047 -0.002 -0.005 0.016 -0.004 0.000
-0.019 -0.008 0.001 -0.050 -0.003 -0.004 0.009 -0.002
-0.007 -0.005 -0.005 -0.005 -0.040 0.000 -0.002 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1088.89783 1778.44619 256.34198 230.36841 -444.69376 -217.52184
Hartree 1728.68717 2194.78888 1102.08600 145.54610 -339.38602 -186.15246
E(xc) -214.16307 -213.12235 -214.11953 0.56136 -0.17411 0.03744
Local -3379.44121 -4519.49687 -1949.38653 -372.98110 777.20079 406.03905
n-local -84.52552 -84.69300 -94.21702 -1.01595 -3.30274 -1.79620
augment 12.70803 12.46758 16.29346 0.29400 0.74431 0.08090
Kinetic 843.57282 827.47017 877.53530 -2.68485 9.27112 -0.76226
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3198025 -3.1952416 -4.5221971 0.0879664 -0.3404180 -0.0753802
in kB -0.4432427 -0.4266120 -0.6037801 0.0117448 -0.0454508 -0.0100644
external PRESSURE = -0.4912116 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.139E+03 -.353E+02 -.661E+02 0.138E+03 0.365E+02 0.652E+02 0.152E+01 -.697E+00 0.504E+00 0.126E-03 -.561E-03 0.599E-04
-.904E+02 0.478E+02 0.101E+03 0.911E+02 -.512E+02 -.100E+03 -.618E+00 0.404E+01 0.127E-01 0.970E-05 -.177E-03 -.142E-03
-.121E+03 -.139E+03 -.504E+01 0.122E+03 0.139E+03 0.517E+01 -.758E+00 -.831E+00 -.684E+00 0.485E-04 -.159E-03 -.179E-03
0.998E+02 0.142E+03 -.950E+02 -.106E+03 -.145E+03 0.978E+02 0.584E+01 0.282E+01 -.271E+01 0.561E-04 -.486E-03 0.314E-04
-.559E+02 -.105E+03 0.115E+02 0.572E+02 0.109E+03 -.113E+02 -.154E+01 -.410E+01 0.126E+00 0.176E-05 -.281E-03 -.130E-04
0.124E+03 -.161E+03 -.136E+02 -.127E+03 0.168E+03 0.139E+02 0.287E+01 -.616E+01 -.172E+00 -.204E-03 0.869E-05 0.319E-05
0.638E+01 -.124E+01 0.759E+02 -.837E+01 0.999E+00 -.805E+02 0.206E+01 -.146E+00 0.495E+01 0.114E-04 -.465E-04 -.374E-04
-.795E+01 -.626E+02 0.396E+02 0.751E+01 0.673E+02 -.434E+02 0.105E+01 -.433E+01 0.370E+01 0.322E-04 -.366E-04 -.562E-04
-.434E+02 -.308E+02 -.501E+02 0.457E+02 0.319E+02 0.553E+02 -.247E+01 -.124E+01 -.507E+01 0.392E-04 -.474E-04 -.158E-04
-.771E+00 0.736E+02 -.354E+02 0.190E+01 -.787E+02 0.375E+02 -.852E+00 0.513E+01 -.227E+01 0.648E-05 -.102E-03 0.133E-04
0.316E+02 -.110E+02 -.684E+02 -.332E+02 0.142E+02 0.723E+02 0.177E+01 -.328E+01 -.406E+01 -.645E-05 -.149E-03 0.241E-04
0.617E+02 0.339E+02 0.324E+02 -.660E+02 -.343E+02 -.362E+02 0.420E+01 0.307E+00 0.389E+01 -.684E-05 -.134E-03 0.247E-04
-.593E+02 0.866E+01 0.258E+01 0.642E+02 -.102E+02 -.265E+01 -.492E+01 0.147E+01 0.137E+00 0.229E-04 -.457E-04 -.247E-04
0.553E+01 -.372E+02 0.541E+02 -.628E+01 0.399E+02 -.591E+02 0.680E+00 -.255E+01 0.476E+01 0.312E-04 -.389E-04 0.133E-04
0.389E+01 -.475E+02 -.442E+02 -.435E+01 0.510E+02 0.482E+02 0.557E+00 -.346E+01 -.406E+01 0.105E-04 -.410E-04 -.375E-04
0.787E+02 -.168E+02 0.858E+00 -.841E+02 0.164E+02 -.111E+01 0.560E+01 0.128E+00 0.121E+00 -.545E-04 -.614E-04 -.661E-06
0.380E+01 -.501E+02 -.614E+02 -.245E+01 0.525E+02 0.661E+02 -.131E+01 -.240E+01 -.480E+01 -.384E-04 -.676E-04 -.674E-05
0.417E+01 -.604E+02 0.466E+02 -.245E+01 0.636E+02 -.506E+02 -.177E+01 -.333E+01 0.406E+01 -.245E-04 -.592E-04 -.495E-05
-.198E+03 0.177E+03 0.308E+02 0.227E+03 -.197E+03 -.437E+02 -.289E+02 0.205E+02 0.130E+02 -.104E-03 -.119E-02 0.109E-03
0.133E+03 0.157E+03 -.184E+02 -.157E+03 -.191E+03 0.223E+02 0.240E+02 0.339E+02 -.409E+01 0.169E-03 0.100E-04 -.178E-03
0.142E+03 0.545E+02 0.456E+02 -.158E+03 -.818E+02 -.550E+02 0.150E+02 0.278E+02 0.960E+01 -.127E-03 -.486E-03 -.372E-04
-----------------------------------------------------------------------------------------------
-.221E+02 -.635E+02 -.170E+02 0.284E-13 0.426E-13 -.497E-13 0.221E+02 0.636E+02 0.170E+02 -.224E-05 -.415E-02 -.454E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.06634 9.92221 10.58237 0.273470 0.565754 -0.344072
6.88580 10.96846 9.24515 0.101106 0.611605 0.394261
7.38007 12.16909 9.65155 -0.474715 -0.681561 -0.554093
4.85450 7.78777 11.38151 -0.161548 -0.157739 0.059919
24.52763 10.17528 9.71230 -0.267350 -0.141305 0.353055
3.93473 11.63393 10.36895 0.043429 0.195982 0.138371
6.45093 10.99153 8.22224 0.072835 -0.383099 0.401528
7.21000 12.99144 8.96104 0.608214 0.400237 -0.122178
7.83592 12.39731 10.61754 -0.184279 -0.146182 0.093913
5.03623 6.79363 11.81675 0.276093 0.069789 -0.152270
4.51945 8.46245 12.19516 0.114514 -0.118274 -0.153615
4.05033 7.72284 10.63676 -0.083740 -0.069990 0.055715
25.59879 9.85171 9.68607 -0.044519 -0.099716 0.061169
24.39286 10.69539 8.74744 -0.075872 0.062277 -0.291831
24.42340 10.89963 10.55045 0.096545 -0.026652 -0.004708
2.83174 11.59253 10.33941 0.178089 -0.265638 -0.125417
4.20908 12.10438 11.33234 0.046425 -0.073479 -0.094535
4.29219 12.29176 9.55441 -0.050571 -0.121432 0.059429
6.05077 8.28244 10.72093 -0.104972 -0.212333 0.127111
23.73282 9.06567 9.84444 0.295661 0.203981 -0.134396
4.48993 10.31665 10.25417 -0.658815 0.387776 0.232645
-----------------------------------------------------------------------------------
total drift: -0.004167 0.019197 -0.019658
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0696568774 eV
energy without entropy= -111.0548861367 energy(sigma->0) = -111.06473330
d Force = 0.3044622E-01[ 0.848E-02, 0.524E-01] d Energy = 0.3028994E-01 0.156E-03
d Force = 0.7739062E+01[ 0.791E+01, 0.757E+01] d Ewald = 0.7739182E+01-0.120E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4914469E-01 (-0.1054808E+01)
number of electron 53.9999940 magnetization 1.7656435
augmentation part 2.3745458 magnetization 0.1520245
free energy = -0.111118797707E+03 energy without entropy= -0.111108347053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1402437E-01 (-0.2356266E-01)
number of electron 53.9999940 magnetization 1.7641363
augmentation part 2.3749928 magnetization 0.2015129
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6499
0.6499
free energy = -0.111132822076E+03 energy without entropy= -0.111113823035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1644740E-02 (-0.1271868E-02)
number of electron 53.9999940 magnetization 1.7635487
augmentation part 2.3724946 magnetization 0.1819789
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8363
1.0498 0.6227
free energy = -0.111131177336E+03 energy without entropy= -0.111118102779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6199259E-03 (-0.1011922E-02)
number of electron 53.9999940 magnetization 1.7649961
augmentation part 2.3670968 magnetization 0.0872426
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6503
1.0812 0.4349 0.4349
free energy = -0.111131797262E+03 energy without entropy= -0.111129553337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1911290E-02 (-0.1639259E-03)
number of electron 53.9999940 magnetization 1.7651363
augmentation part 2.3724321 magnetization 0.1480777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7333
1.0531 1.0531 0.4135 0.4135
free energy = -0.111129885972E+03 energy without entropy= -0.111118293260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1168233E-02 (-0.5075243E-03)
number of electron 53.9999940 magnetization 1.7653472
augmentation part 2.3729622 magnetization 0.1669298
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6087
1.0363 1.0363 0.4139 0.4139 0.1430
free energy = -0.111131054205E+03 energy without entropy= -0.111117744073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1671713E-02 (-0.5271834E-04)
number of electron 53.9999940 magnetization 1.7661132
augmentation part 2.3738168 magnetization 0.1785525
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
2.2579 2.2579 0.9873 0.8472 0.4263 0.4263
free energy = -0.111129382491E+03 energy without entropy= -0.111114563076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1265177E-02 (-0.6089431E-03)
number of electron 53.9999939 magnetization 1.7653776
augmentation part 2.3756827 magnetization 0.2055828
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
2.0361 2.0361 1.9824 0.9439 0.4189 0.4189 0.6736
free energy = -0.111130647669E+03 energy without entropy= -0.111112093316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2379998E-03 (-0.4275000E-03)
number of electron 53.9999940 magnetization 1.7657393
augmentation part 2.3724436 magnetization 0.1610301
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1959
2.0108 2.0108 2.2345 0.9297 0.9297 0.4183 0.4183 0.6145
free energy = -0.111130885668E+03 energy without entropy= -0.111119055724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5399019E-03 (-0.4234314E-03)
number of electron 53.9999940 magnetization 1.7656099
augmentation part 2.3740360 magnetization 0.1791512
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
2.1214 2.1214 2.3174 1.1214 1.1214 0.4183 0.4183 0.7089 0.6233
free energy = -0.111131425570E+03 energy without entropy= -0.111116745606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1290768E-03 (-0.2576406E-03)
number of electron 53.9999940 magnetization 1.7657111
augmentation part 2.3732789 magnetization 0.1737103
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
2.2840 2.2840 2.3455 1.1596 1.1596 0.4183 0.4183 0.7327 0.6666 0.6179
free energy = -0.111131554647E+03 energy without entropy= -0.111117773064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3622057E-03 (-0.1113914E-03)
number of electron 53.9999940 magnetization 1.7657931
augmentation part 2.3733552 magnetization 0.1739846
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
2.4042 2.4042 2.3514 0.4183 0.4183 1.0623 1.0623 0.8839 0.8839 0.7181
0.6064
free energy = -0.111131916853E+03 energy without entropy= -0.111118023283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 13) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3192649E-03 (-0.4670374E-04)
number of electron 53.9999940 magnetization 1.7658146
augmentation part 2.3735680 magnetization 0.1752834
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.4701 2.4701 2.3551 1.1788 1.1788 1.0172 1.0172 0.4183 0.4183 0.7073
0.6240 0.6240
free energy = -0.111132236118E+03 energy without entropy= -0.111118165529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 14) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3217337E-03 (-0.8726435E-05)
number of electron 53.9999940 magnetization 1.7660446
augmentation part 2.3734563 magnetization 0.1743087
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3010
2.5317 2.5317 2.3580 1.8084 1.8084 1.1411 1.1411 0.4183 0.4183 0.7621
0.7621 0.6156 0.6156
free energy = -0.111132557851E+03 energy without entropy= -0.111118681178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 15) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1461904E-03 (-0.4552791E-04)
number of electron 53.9999940 magnetization 1.7661217
augmentation part 2.3735056 magnetization 0.1758025
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
2.5298 2.5298 2.3285 1.8418 1.8418 1.2473 1.1130 0.4183 0.4183 0.8040
0.8040 0.6726 0.6004 0.5780
free energy = -0.111132411661E+03 energy without entropy= -0.111118326097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 16) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3430787E-03 (-0.2750398E-05)
number of electron 53.9999940 magnetization 1.7661742
augmentation part 2.3736679 magnetization 0.1776631
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
2.5236 2.5236 2.2860 1.9277 1.9277 1.1641 1.0282 1.0282 0.4183 0.4183
0.9398 0.7891 0.6289 0.6289 0.5649
free energy = -0.111132754740E+03 energy without entropy= -0.111118445564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 17) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2986797E-05 (-0.2857226E-05)
number of electron 53.9999940 magnetization 1.7661742
augmentation part 2.3736679 magnetization 0.1776631
free energy = -0.111132757726E+03 energy without entropy= -0.111118630378E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4794 2 -59.2328 3 -59.4461 4 -59.9760 5 -59.3341
6 -60.0692 7 -42.4421 8 -42.5913 9 -42.5882 10 -42.2600
11 -42.2992 12 -42.1782 13 -42.2906 14 -41.7202 15 -41.3970
16 -42.2750 17 -42.2800 18 -42.2214 19 -81.0682 20 -79.8276
21 -81.0319
E-fermi : -4.6912 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 -25.9581 1.00000
2 -25.4069 1.00000
3 -24.5022 1.00000
4 -19.5940 1.00000
5 -17.3350 1.00000
6 -17.1186 1.00000
7 -15.8427 1.00000
8 -14.6229 1.00000
9 -13.3736 1.00000
10 -12.1074 1.00000
11 -12.0378 1.00000
12 -11.4400 1.00000
13 -11.4068 1.00000
14 -11.0398 1.00000
15 -10.8210 1.00000
16 -10.7661 1.00000
17 -10.3901 1.00000
18 -10.3336 1.00000
19 -9.6382 1.00000
20 -9.2113 1.00000
21 -8.2579 1.00000
22 -7.8724 1.00000
23 -7.6157 1.00000
24 -7.3500 1.00000
25 -7.1838 1.00000
26 -6.6471 1.00000
27 -5.4910 1.00000
28 -4.7962 0.88343
29 -2.0897 -0.00000
30 -0.7705 -0.00000
31 -0.6203 -0.00000
32 -0.4388 -0.00000
33 -0.2514 -0.00000
34 -0.2130 -0.00000
35 -0.0566 -0.00000
36 0.1067 -0.00000
37 0.1542 -0.00000
38 0.1993 -0.00000
39 0.2689 -0.00000
40 0.3205 -0.00000
41 0.3478 -0.00000
42 0.4101 -0.00000
43 0.4488 -0.00000
44 0.4545 -0.00000
45 0.4799 -0.00000
46 0.5466 -0.00000
47 0.5690 -0.00000
48 0.5777 -0.00000
49 0.5810 -0.00000
50 0.6033 -0.00000
51 0.6433 0.00000
52 0.6636 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8689 1.00000
2 -25.3160 1.00000
3 -23.5745 1.00000
4 -19.5508 1.00000
5 -17.3105 1.00000
6 -17.0969 1.00000
7 -15.5147 1.00000
8 -14.5493 1.00000
9 -13.2593 1.00000
10 -12.0439 1.00000
11 -11.9678 1.00000
12 -11.4141 1.00000
13 -11.3426 1.00000
14 -11.0027 1.00000
15 -10.7518 1.00000
16 -10.2960 1.00000
17 -10.2786 1.00000
18 -10.1670 1.00000
19 -9.2008 1.00000
20 -9.0659 1.00000
21 -8.1493 1.00000
22 -7.7507 1.00000
23 -7.4664 1.00000
24 -7.2821 1.00000
25 -7.1185 1.00000
26 -5.0819 1.00927
27 -4.5826 0.10730
28 -3.2451 -0.00000
29 -2.0428 -0.00000
30 -0.6900 -0.00000
31 -0.4887 -0.00000
32 -0.3289 -0.00000
33 -0.1876 -0.00000
34 -0.0898 -0.00000
35 -0.0037 -0.00000
36 0.1308 -0.00000
37 0.1886 -0.00000
38 0.2450 -0.00000
39 0.2985 -0.00000
40 0.3281 -0.00000
41 0.3672 -0.00000
42 0.3953 -0.00000
43 0.4263 -0.00000
44 0.4616 -0.00000
45 0.5009 -0.00000
46 0.5304 -0.00000
47 0.5501 -0.00000
48 0.5568 -0.00000
49 0.5761 -0.00000
50 0.6079 -0.00000
51 0.6226 -0.00000
52 0.6695 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.745 27.556 -0.003 0.009 0.002 -0.006 0.016 0.003
27.556 38.461 -0.004 0.012 0.002 -0.009 0.022 0.004
-0.003 -0.004 4.378 0.003 -0.000 8.167 0.006 -0.000
0.009 0.012 0.003 4.378 0.002 0.006 8.169 0.004
0.002 0.002 -0.000 0.002 4.377 -0.000 0.004 8.166
-0.006 -0.009 8.167 0.006 -0.000 15.247 0.010 -0.001
0.016 0.022 0.006 8.169 0.004 0.010 15.251 0.008
0.003 0.004 -0.000 0.004 8.166 -0.001 0.008 15.245
pseudopotential strength for first ion, spin component: 2
19.684 27.471 -0.011 -0.011 -0.005 -0.021 -0.020 -0.009
27.471 38.343 -0.016 -0.015 -0.007 -0.030 -0.027 -0.012
-0.011 -0.016 4.355 -0.003 -0.002 8.126 -0.005 -0.003
-0.011 -0.015 -0.003 4.347 -0.002 -0.005 8.110 -0.003
-0.005 -0.007 -0.002 -0.002 4.354 -0.003 -0.003 8.123
-0.021 -0.030 8.126 -0.005 -0.003 15.170 -0.009 -0.005
-0.020 -0.027 -0.005 8.110 -0.003 -0.009 15.142 -0.006
-0.009 -0.012 -0.003 -0.003 8.123 -0.005 -0.006 15.166
total augmentation occupancy for first ion, spin component: 1
8.803 -4.373 -1.358 -1.392 -1.923 0.530 0.431 0.755
-4.373 2.488 0.966 0.880 1.317 -0.340 -0.218 -0.470
-1.358 0.966 5.107 -1.016 -0.178 -1.615 0.360 0.112
-1.392 0.880 -1.016 2.588 -0.095 0.359 -0.591 0.013
-1.923 1.317 -0.178 -0.095 4.490 0.110 0.012 -1.381
0.530 -0.340 -1.615 0.359 0.110 0.539 -0.119 -0.048
0.431 -0.218 0.360 -0.591 0.012 -0.119 0.160 0.010
0.755 -0.470 0.112 0.013 -1.381 -0.048 0.010 0.451
total augmentation occupancy for first ion, spin component: 2
0.574 -0.366 0.014 -0.051 0.005 -0.014 -0.018 -0.008
-0.366 0.305 0.078 0.266 0.072 -0.001 -0.009 -0.004
0.014 0.078 0.170 0.160 0.065 -0.046 0.001 -0.006
-0.051 0.266 0.160 0.548 0.151 -0.002 -0.051 -0.005
0.005 0.072 0.065 0.151 0.147 -0.006 -0.003 -0.040
-0.014 -0.001 -0.046 -0.002 -0.006 0.016 -0.004 0.000
-0.018 -0.009 0.001 -0.051 -0.003 -0.004 0.009 -0.002
-0.008 -0.004 -0.006 -0.005 -0.040 0.000 -0.002 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1088.27853 1780.09384 253.20925 231.79106 -442.52668 -220.45222
Hartree 1729.82639 2192.99555 1100.73230 143.76054 -338.41361 -186.37418
E(xc) -214.22805 -213.15586 -214.17004 0.57430 -0.18299 0.04785
Local -3380.29968 -4517.70027 -1945.89265 -371.96682 774.66077 408.39704
n-local -84.70020 -85.02897 -94.20587 -1.00874 -3.26074 -2.04641
augment 12.67550 12.41272 16.31475 0.30452 0.70182 0.16846
Kinetic 844.14866 827.46407 878.20251 -2.77544 9.29831 -0.04056
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3547079 -1.9747621 -4.8655953 0.6794164 0.2768843 -0.3000241
in kB -0.4479031 -0.2636599 -0.6496289 0.0907121 0.0369681 -0.0400577
external PRESSURE = -0.4537306 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.135E+03 -.334E+02 -.664E+02 0.134E+03 0.348E+02 0.656E+02 0.784E+00 -.127E+01 0.604E+00 0.324E-02 -.699E-03 -.128E-02
-.877E+02 0.514E+02 0.101E+03 0.880E+02 -.555E+02 -.101E+03 -.856E+00 0.364E+01 -.286E+00 0.361E-02 -.811E-03 -.182E-02
-.121E+03 -.144E+03 -.529E+01 0.122E+03 0.145E+03 0.581E+01 -.355E+00 -.448E+00 -.400E+00 0.363E-02 -.941E-03 -.198E-02
0.994E+02 0.143E+03 -.932E+02 -.105E+03 -.146E+03 0.959E+02 0.580E+01 0.288E+01 -.270E+01 0.224E-02 -.615E-03 -.933E-03
-.561E+02 -.106E+03 0.119E+02 0.573E+02 0.111E+03 -.118E+02 -.162E+01 -.403E+01 0.280E+00 -.252E-03 -.589E-04 -.129E-02
0.124E+03 -.164E+03 -.128E+02 -.127E+03 0.171E+03 0.131E+02 0.282E+01 -.613E+01 -.189E+00 0.244E-02 -.107E-02 -.923E-03
0.527E+01 0.117E+00 0.760E+02 -.708E+01 -.464E+00 -.804E+02 0.189E+01 -.393E-01 0.492E+01 0.939E-03 -.206E-03 -.487E-03
-.100E+02 -.624E+02 0.397E+02 0.983E+01 0.670E+02 -.434E+02 0.786E+00 -.432E+01 0.366E+01 0.944E-03 -.253E-03 -.528E-03
-.436E+02 -.305E+02 -.499E+02 0.456E+02 0.315E+02 0.547E+02 -.242E+01 -.114E+01 -.491E+01 0.759E-03 -.278E-03 -.484E-03
-.201E+01 0.739E+02 -.349E+02 0.322E+01 -.790E+02 0.370E+02 -.978E+00 0.515E+01 -.223E+01 0.436E-03 -.200E-03 -.158E-03
0.315E+02 -.106E+02 -.684E+02 -.333E+02 0.138E+02 0.725E+02 0.178E+01 -.327E+01 -.413E+01 0.513E-03 -.163E-03 -.760E-04
0.615E+02 0.341E+02 0.323E+02 -.658E+02 -.345E+02 -.361E+02 0.422E+01 0.351E+00 0.386E+01 0.401E-03 -.253E-03 -.307E-03
-.596E+02 0.869E+01 0.230E+01 0.647E+02 -.103E+02 -.235E+01 -.498E+01 0.149E+01 0.104E+00 -.136E-03 -.112E-03 -.117E-03
0.568E+01 -.373E+02 0.539E+02 -.642E+01 0.399E+02 -.589E+02 0.698E+00 -.255E+01 0.472E+01 -.724E-04 -.191E-03 -.114E-05
0.386E+01 -.472E+02 -.440E+02 -.428E+01 0.505E+02 0.478E+02 0.541E+00 -.338E+01 -.398E+01 -.118E-03 0.628E-05 0.815E-04
0.788E+02 -.165E+02 0.106E+01 -.841E+02 0.161E+02 -.130E+01 0.558E+01 0.170E+00 0.138E+00 0.446E-03 -.217E-03 -.191E-03
0.380E+01 -.503E+02 -.614E+02 -.248E+01 0.526E+02 0.661E+02 -.130E+01 -.239E+01 -.479E+01 0.561E-03 -.287E-03 -.263E-03
0.431E+01 -.602E+02 0.468E+02 -.266E+01 0.633E+02 -.507E+02 -.171E+01 -.328E+01 0.403E+01 0.667E-03 -.318E-03 -.222E-03
-.197E+03 0.172E+03 0.311E+02 0.226E+03 -.192E+03 -.441E+02 -.291E+02 0.199E+02 0.130E+02 0.385E-02 -.345E-03 -.187E-02
0.133E+03 0.158E+03 -.186E+02 -.157E+03 -.192E+03 0.227E+02 0.241E+02 0.341E+02 -.418E+01 -.989E-03 -.136E-02 -.113E-02
0.140E+03 0.578E+02 0.424E+02 -.155E+03 -.862E+02 -.512E+02 0.149E+02 0.283E+02 0.905E+01 0.397E-02 -.110E-02 -.105E-02
-----------------------------------------------------------------------------------------------
-.206E+02 -.637E+02 -.165E+02 -.568E-13 -.995E-13 -.142E-13 0.206E+02 0.637E+02 0.165E+02 0.271E-01 -.948E-02 -.150E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.06063 9.94332 10.58526 -0.069262 0.167659 -0.207747
6.88755 10.97374 9.25443 -0.470636 -0.489251 -0.377609
7.36924 12.15442 9.64393 0.324849 0.676831 0.117303
4.85948 7.77929 11.37959 -0.067578 -0.134610 0.027317
24.52874 10.17306 9.70886 -0.391461 0.127437 0.412493
3.92217 11.64775 10.37245 -0.093154 0.441684 0.122174
6.47585 10.97403 8.21531 0.085047 -0.386052 0.564689
7.24376 12.98643 8.94799 0.579156 0.238953 -0.031441
7.83138 12.37604 10.62092 -0.370782 -0.134057 -0.175971
5.06229 6.78690 11.80592 0.234872 0.029414 -0.125149
4.52400 8.44351 12.19742 0.058799 -0.072909 -0.088427
4.05238 7.70660 10.63903 -0.076249 -0.057686 0.033810
25.59558 9.85039 9.68953 0.080482 -0.126747 0.054122
24.39068 10.69715 8.74377 -0.042953 0.036897 -0.223053
24.42477 10.90087 10.55436 0.121079 -0.154038 -0.150609
2.81811 11.60016 10.34020 0.201082 -0.203068 -0.101901
4.19561 12.11906 11.33678 0.014172 -0.025754 -0.130373
4.27462 12.30660 9.55131 -0.062185 -0.165319 0.145771
6.05005 8.29137 10.72402 -0.106946 0.140962 0.031700
23.73618 9.06631 9.84286 0.237387 0.114337 -0.110498
4.47044 10.33912 10.26703 -0.185721 -0.024681 0.213400
-----------------------------------------------------------------------------------
total drift: -0.000240 0.007772 -0.016054
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1327577264 eV
energy without entropy= -111.1186303777 energy(sigma->0) = -111.12804861
d Force = 0.6266517E-01[ 0.271E-01, 0.983E-01] d Energy = 0.6310085E-01-0.436E-03
d Force = 0.2103163E+01[ 0.213E+01, 0.208E+01] d Ewald = 0.2104338E+01-0.118E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.063101 1 .order -0.062665 -0.098265 -0.027066
(g-gl).g = 0.195E+00 g.g = 0.222E+00 gl.gl = 0.320E+00
g(Force) = 0.222E+00 g(Stress)= 0.000E+00 ortho = 0.265E-01
gamma = 0.60725
trial = 0.41233
opt step = 0.56160 (harmonic = 0.56907) maximal distance =0.04598033
next E = -111.137678 (d E = -0.06802)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3026515E-02 (-0.1384106E+00)
number of electron 53.9999932 magnetization 1.7670859
augmentation part 2.3749232 magnetization 0.1662167
free energy = -0.111135781255E+03 energy without entropy= -0.111123374542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1782607E-02 (-0.3200552E-02)
number of electron 53.9999932 magnetization 1.7664178
augmentation part 2.3750901 magnetization 0.1892712
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5694
0.5694
free energy = -0.111137563862E+03 energy without entropy= -0.111121224933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2412541E-03 (-0.1784681E-03)
number of electron 53.9999932 magnetization 1.7662951
augmentation part 2.3738987 magnetization 0.1779441
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7646
0.9588 0.5705
free energy = -0.111137322608E+03 energy without entropy= -0.111123932118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1143785E-03 (-0.1266778E-03)
number of electron 53.9999932 magnetization 1.7671448
augmentation part 2.3720868 magnetization 0.1434130
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6494
1.0169 0.4656 0.4656
free energy = -0.111137436986E+03 energy without entropy= -0.111127788057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4456811E-03 (-0.3968289E-04)
number of electron 53.9999932 magnetization 1.7669408
augmentation part 2.3755007 magnetization 0.1832907
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7035
1.0123 1.0123 0.3948 0.3948
free energy = -0.111136991305E+03 energy without entropy= -0.111121755695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3898269E-03 (-0.7559559E-04)
number of electron 53.9999932 magnetization 1.7669616
augmentation part 2.3744846 magnetization 0.1749906
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5744
0.9999 0.9999 0.3933 0.3933 0.0857
free energy = -0.111137381132E+03 energy without entropy= -0.111123568568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4480725E-03 (-0.5456236E-05)
number of electron 53.9999932 magnetization 1.7672531
augmentation part 2.3746139 magnetization 0.1770642
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1021
1.9782 1.9782 0.9262 0.9262 0.4018 0.4018
free energy = -0.111136933059E+03 energy without entropy= -0.111122868363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4079855E-03 (-0.5116457E-04)
number of electron 53.9999932 magnetization 1.7676683
augmentation part 2.3743942 magnetization 0.1768141
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
1.9707 1.9707 1.6832 0.8856 0.7363 0.4004 0.4004
free energy = -0.111137341045E+03 energy without entropy= -0.111123305449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.3562424E-03 (-0.7003713E-04)
number of electron 53.9999932 magnetization 1.7672197
augmentation part 2.3751141 magnetization 0.1839647
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
2.2253 1.8820 1.8820 0.8803 0.8803 0.4018 0.4018 0.6262
free energy = -0.111136984802E+03 energy without entropy= -0.111121947386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3845098E-03 (-0.7715269E-04)
number of electron 53.9999932 magnetization 1.7671939
augmentation part 2.3744819 magnetization 0.1752018
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
1.9980 1.9980 2.2873 1.0145 1.0145 0.4019 0.4019 0.6847 0.6847
free energy = -0.111137369312E+03 energy without entropy= -0.111123701975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9406437E-04 (-0.2838675E-04)
number of electron 53.9999932 magnetization 1.7672572
augmentation part 2.3743111 magnetization 0.1735987
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
2.2073 2.2073 2.3411 1.0794 1.0794 0.4020 0.4020 0.7942 0.7942 0.5868
free energy = -0.111137463377E+03 energy without entropy= -0.111123944617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1430384E-04 (-0.2511506E-04)
number of electron 53.9999932 magnetization 1.7672874
augmentation part 2.3745141 magnetization 0.1761491
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
2.3352 2.3352 2.3573 1.1182 1.1182 1.0095 0.4020 0.4020 0.7805 0.6055
0.6055
free energy = -0.111137449073E+03 energy without entropy= -0.111123564616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 13) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1164269E-03 (-0.6441872E-05)
number of electron 53.9999932 magnetization 1.7673441
augmentation part 2.3745137 magnetization 0.1760320
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
2.4354 2.4354 2.3472 1.3013 1.3013 0.4020 0.4020 1.0046 0.8656 0.7267
0.7267 0.5916
free energy = -0.111137565500E+03 energy without entropy= -0.111123719974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 14) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2529534E-04 (-0.4490381E-05)
number of electron 53.9999932 magnetization 1.7674517
augmentation part 2.3745182 magnetization 0.1762022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
2.4874 2.4874 2.3553 1.6511 1.6511 0.4020 0.4020 1.0719 1.0719 0.7906
0.7906 0.6256 0.6256
free energy = -0.111137590795E+03 energy without entropy= -0.111123732805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 15) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3600199E-04 (-0.2303718E-05)
number of electron 53.9999932 magnetization 1.7675508
augmentation part 2.3745091 magnetization 0.1765215
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
2.4857 2.4857 2.3025 1.8715 1.8715 0.4020 0.4020 1.2060 1.0248 1.0248
0.7252 0.7252 0.6948 0.6110
free energy = -0.111137626797E+03 energy without entropy= -0.111123742027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1971190E-04 (-0.1390017E-05)
number of electron 53.9999932 magnetization 1.7676068
augmentation part 2.3745135 magnetization 0.1766939
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
2.4855 2.4855 2.3555 1.8059 1.8059 1.5610 0.4020 0.4020 1.1145 1.1145
0.7786 0.7786 0.7119 0.6490 0.5989
free energy = -0.111137646509E+03 energy without entropy= -0.111123744668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2407801E-04 (-0.1060383E-06)
number of electron 53.9999932 magnetization 1.7676583
augmentation part 2.3745147 magnetization 0.1767194
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
2.4848 2.4848 2.4686 1.9375 1.9375 1.4042 1.4042 0.4020 0.4020 0.8967
0.8967 0.8491 0.7068 0.7068 0.6193 0.5609
free energy = -0.111137670587E+03 energy without entropy= -0.111123771715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8937011E-05 (-0.2799892E-07)
number of electron 53.9999932 magnetization 1.7676583
augmentation part 2.3745147 magnetization 0.1767194
free energy = -0.111137679524E+03 energy without entropy= -0.111123791416E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4882 2 -59.2292 3 -59.4482 4 -59.9650 5 -59.3406
6 -60.0578 7 -42.4289 8 -42.5791 9 -42.5505 10 -42.2544
11 -42.2980 12 -42.1744 13 -42.3125 14 -41.6994 15 -41.3877
16 -42.2534 17 -42.2618 18 -42.1969 19 -81.0545 20 -79.8358
21 -81.0262
E-fermi : -4.6960 XC(G=0): -0.2814 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9465 1.00000
2 -25.4038 1.00000
3 -24.5212 1.00000
4 -19.6553 1.00000
5 -17.3166 1.00000
6 -17.1029 1.00000
7 -15.8387 1.00000
8 -14.6046 1.00000
9 -13.3675 1.00000
10 -12.1083 1.00000
11 -12.0492 1.00000
12 -11.4369 1.00000
13 -11.4009 1.00000
14 -11.0379 1.00000
15 -10.8356 1.00000
16 -10.7616 1.00000
17 -10.3864 1.00000
18 -10.3498 1.00000
19 -9.6468 1.00000
20 -9.2001 1.00000
21 -8.2486 1.00000
22 -7.8513 1.00000
23 -7.6004 1.00000
24 -7.3705 1.00000
25 -7.1808 1.00000
26 -6.6519 1.00000
27 -5.4938 1.00000
28 -4.8012 0.88405
29 -2.0562 -0.00000
30 -0.7729 -0.00000
31 -0.6187 -0.00000
32 -0.4370 -0.00000
33 -0.2585 -0.00000
34 -0.2182 -0.00000
35 -0.0601 -0.00000
36 0.1082 -0.00000
37 0.1581 -0.00000
38 0.2030 -0.00000
39 0.2730 -0.00000
40 0.3214 -0.00000
41 0.3511 -0.00000
42 0.4133 -0.00000
43 0.4489 -0.00000
44 0.4562 -0.00000
45 0.4809 -0.00000
46 0.5523 -0.00000
47 0.5714 -0.00000
48 0.5818 -0.00000
49 0.5828 -0.00000
50 0.6082 -0.00000
51 0.6500 0.00000
52 0.6671 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8575 1.00000
2 -25.3118 1.00000
3 -23.5936 1.00000
4 -19.6121 1.00000
5 -17.2913 1.00000
6 -17.0813 1.00000
7 -15.5096 1.00000
8 -14.5303 1.00000
9 -13.2527 1.00000
10 -12.0415 1.00000
11 -11.9830 1.00000
12 -11.4106 1.00000
13 -11.3369 1.00000
14 -11.0008 1.00000
15 -10.7472 1.00000
16 -10.2930 1.00000
17 -10.2906 1.00000
18 -10.1812 1.00000
19 -9.2089 1.00000
20 -9.0575 1.00000
21 -8.1378 1.00000
22 -7.7289 1.00000
23 -7.4524 1.00000
24 -7.3078 1.00000
25 -7.1093 1.00000
26 -5.0852 1.00948
27 -4.5871 0.10647
28 -3.2514 -0.00000
29 -2.0088 -0.00000
30 -0.6920 -0.00000
31 -0.4883 -0.00000
32 -0.3276 -0.00000
33 -0.1857 -0.00000
34 -0.0933 -0.00000
35 -0.0093 -0.00000
36 0.1403 -0.00000
37 0.1956 -0.00000
38 0.2497 -0.00000
39 0.2994 -0.00000
40 0.3288 -0.00000
41 0.3666 -0.00000
42 0.4040 -0.00000
43 0.4354 -0.00000
44 0.4613 -0.00000
45 0.5064 -0.00000
46 0.5355 -0.00000
47 0.5542 -0.00000
48 0.5639 -0.00000
49 0.5778 -0.00000
50 0.6107 -0.00000
51 0.6251 -0.00000
52 0.6753 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.746 27.557 -0.003 0.008 0.002 -0.006 0.016 0.003
27.557 38.462 -0.004 0.012 0.002 -0.008 0.021 0.004
-0.003 -0.004 4.377 0.003 -0.000 8.167 0.006 -0.000
0.008 0.012 0.003 4.378 0.002 0.006 8.169 0.004
0.002 0.002 -0.000 0.002 4.377 -0.000 0.004 8.166
-0.006 -0.008 8.167 0.006 -0.000 15.247 0.010 -0.001
0.016 0.021 0.006 8.169 0.004 0.010 15.250 0.008
0.003 0.004 -0.000 0.004 8.166 -0.001 0.008 15.245
pseudopotential strength for first ion, spin component: 2
19.684 27.471 -0.011 -0.011 -0.005 -0.021 -0.020 -0.009
27.471 38.343 -0.015 -0.015 -0.006 -0.029 -0.028 -0.012
-0.011 -0.015 4.355 -0.003 -0.001 8.125 -0.005 -0.003
-0.011 -0.015 -0.003 4.347 -0.002 -0.005 8.110 -0.003
-0.005 -0.006 -0.001 -0.002 4.354 -0.003 -0.003 8.123
-0.021 -0.029 8.125 -0.005 -0.003 15.169 -0.009 -0.005
-0.020 -0.028 -0.005 8.110 -0.003 -0.009 15.141 -0.006
-0.009 -0.012 -0.003 -0.003 8.123 -0.005 -0.006 15.165
total augmentation occupancy for first ion, spin component: 1
8.721 -4.323 -1.314 -1.396 -1.870 0.513 0.432 0.734
-4.323 2.459 0.939 0.882 1.287 -0.330 -0.217 -0.458
-1.314 0.939 5.049 -1.013 -0.166 -1.594 0.358 0.107
-1.396 0.882 -1.013 2.586 -0.116 0.358 -0.589 0.020
-1.870 1.287 -0.166 -0.116 4.452 0.106 0.020 -1.366
0.513 -0.330 -1.594 0.358 0.106 0.531 -0.118 -0.047
0.432 -0.217 0.358 -0.589 0.020 -0.118 0.159 0.007
0.734 -0.458 0.107 0.020 -1.366 -0.047 0.007 0.445
total augmentation occupancy for first ion, spin component: 2
0.574 -0.366 0.015 -0.053 0.006 -0.014 -0.018 -0.008
-0.366 0.305 0.077 0.268 0.071 -0.001 -0.010 -0.004
0.015 0.077 0.169 0.160 0.064 -0.046 0.001 -0.006
-0.053 0.268 0.160 0.551 0.150 -0.002 -0.051 -0.005
0.006 0.071 0.064 0.150 0.147 -0.006 -0.003 -0.040
-0.014 -0.001 -0.046 -0.002 -0.006 0.016 -0.004 0.000
-0.018 -0.010 0.001 -0.051 -0.003 -0.004 0.009 -0.002
-0.008 -0.004 -0.006 -0.005 -0.040 0.000 -0.002 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1088.08624 1780.68800 252.03481 232.29548 -441.71714 -221.53848
Hartree 1730.22155 2192.31346 1100.25296 143.10487 -338.07551 -186.44857
E(xc) -214.25066 -213.16774 -214.18803 0.57894 -0.18661 0.05187
Local -3380.62263 -4516.98393 -1944.61238 -371.56586 773.77067 409.23744
n-local -84.76080 -85.14677 -94.18524 -1.00283 -3.23866 -2.14157
augment 12.66413 12.39066 16.32057 0.30827 0.68321 0.20440
Kinetic 844.35802 827.47366 878.43954 -2.80975 9.28129 0.26502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3600005 -1.4885131 -4.9936222 0.9091170 0.5172502 -0.3698890
in kB -0.4486097 -0.1987385 -0.6667224 0.1213806 0.0690605 -0.0493856
external PRESSURE = -0.4380235 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.133E+03 -.327E+02 -.665E+02 0.132E+03 0.342E+02 0.657E+02 0.527E+00 -.148E+01 0.641E+00 0.103E-02 -.238E-03 -.417E-03
-.866E+02 0.527E+02 0.101E+03 0.869E+02 -.572E+02 -.101E+03 -.947E+00 0.348E+01 -.402E+00 0.116E-02 -.216E-03 -.638E-03
-.121E+03 -.146E+03 -.534E+01 0.122E+03 0.147E+03 0.599E+01 -.209E+00 -.296E+00 -.300E+00 0.119E-02 -.254E-03 -.653E-03
0.993E+02 0.143E+03 -.926E+02 -.105E+03 -.146E+03 0.953E+02 0.579E+01 0.291E+01 -.270E+01 0.649E-03 -.250E-03 -.262E-03
-.561E+02 -.107E+03 0.121E+02 0.573E+02 0.111E+03 -.120E+02 -.165E+01 -.400E+01 0.336E+00 -.253E-03 -.377E-03 0.119E-03
0.124E+03 -.165E+03 -.126E+02 -.127E+03 0.172E+03 0.129E+02 0.281E+01 -.612E+01 -.196E+00 0.756E-03 -.300E-03 -.294E-03
0.486E+01 0.600E+00 0.760E+02 -.661E+01 -.983E+00 -.803E+02 0.183E+01 -.219E-02 0.490E+01 0.304E-03 -.650E-04 -.177E-03
-.108E+02 -.623E+02 0.397E+02 0.107E+02 0.668E+02 -.433E+02 0.692E+00 -.431E+01 0.364E+01 0.315E-03 -.799E-04 -.176E-03
-.436E+02 -.303E+02 -.499E+02 0.456E+02 0.313E+02 0.545E+02 -.240E+01 -.111E+01 -.486E+01 0.262E-03 -.820E-04 -.159E-03
-.245E+01 0.739E+02 -.347E+02 0.370E+01 -.791E+02 0.368E+02 -.102E+01 0.515E+01 -.222E+01 0.136E-03 -.597E-04 -.549E-04
0.315E+02 -.104E+02 -.684E+02 -.333E+02 0.136E+02 0.725E+02 0.179E+01 -.327E+01 -.415E+01 0.156E-03 -.766E-04 -.332E-04
0.614E+02 0.341E+02 0.323E+02 -.657E+02 -.345E+02 -.361E+02 0.422E+01 0.367E+00 0.385E+01 0.131E-03 -.911E-04 -.810E-04
-.597E+02 0.869E+01 0.220E+01 0.648E+02 -.103E+02 -.224E+01 -.500E+01 0.149E+01 0.927E-01 -.133E-03 -.673E-04 0.883E-05
0.574E+01 -.373E+02 0.539E+02 -.647E+01 0.399E+02 -.588E+02 0.704E+00 -.255E+01 0.471E+01 -.551E-04 -.715E-04 0.130E-04
0.385E+01 -.471E+02 -.439E+02 -.426E+01 0.503E+02 0.477E+02 0.536E+00 -.335E+01 -.395E+01 -.589E-04 -.106E-03 -.206E-04
0.788E+02 -.164E+02 0.113E+01 -.841E+02 0.160E+02 -.137E+01 0.557E+01 0.185E+00 0.144E+00 0.163E-03 -.747E-04 -.593E-04
0.380E+01 -.503E+02 -.614E+02 -.250E+01 0.527E+02 0.660E+02 -.130E+01 -.238E+01 -.479E+01 0.172E-03 -.103E-03 -.103E-03
0.436E+01 -.601E+02 0.469E+02 -.273E+01 0.632E+02 -.507E+02 -.169E+01 -.326E+01 0.402E+01 0.209E-03 -.111E-03 -.644E-04
-.197E+03 0.171E+03 0.312E+02 0.226E+03 -.190E+03 -.441E+02 -.291E+02 0.197E+02 0.129E+02 0.118E-02 -.225E-03 -.596E-03
0.133E+03 0.158E+03 -.187E+02 -.157E+03 -.192E+03 0.228E+02 0.241E+02 0.341E+02 -.422E+01 -.120E-03 -.298E-03 0.152E-03
0.139E+03 0.590E+02 0.413E+02 -.154E+03 -.877E+02 -.499E+02 0.148E+02 0.286E+02 0.884E+01 0.111E-02 -.926E-04 -.366E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.638E+02 -.163E+02 0.284E-13 -.426E-13 -.142E-13 0.201E+02 0.638E+02 0.163E+02 0.830E-02 -.324E-02 -.386E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05856 9.95096 10.58631 -0.186845 0.024707 -0.156355
6.88819 10.97565 9.25779 -0.694722 -0.940238 -0.677661
7.36532 12.14910 9.64117 0.630009 1.226354 0.356303
4.86129 7.77622 11.37889 -0.034395 -0.127795 0.015400
24.52915 10.17225 9.70761 -0.435000 0.222252 0.425583
3.91762 11.65276 10.37372 -0.143944 0.532813 0.115955
6.48488 10.96770 8.21280 0.089024 -0.385635 0.629717
7.25598 12.98462 8.94327 0.565928 0.170838 0.010718
7.82973 12.36834 10.62215 -0.436111 -0.125627 -0.267622
5.07172 6.78446 11.80200 0.219548 0.018021 -0.116244
4.52564 8.43666 12.19824 0.039073 -0.057001 -0.064091
4.05313 7.70072 10.63986 -0.073155 -0.052964 0.026559
25.59441 9.84991 9.69079 0.126524 -0.135956 0.053951
24.38989 10.69778 8.74245 -0.031500 0.028600 -0.196931
24.42527 10.90132 10.55578 0.129589 -0.198666 -0.200160
2.81318 11.60292 10.34049 0.209195 -0.179848 -0.092988
4.19073 12.12437 11.33839 0.002339 -0.007924 -0.142590
4.26826 12.31197 9.55018 -0.066154 -0.180814 0.177274
6.04979 8.29461 10.72514 -0.109219 0.262363 -0.000930
23.73740 9.06654 9.84229 0.214932 0.082297 -0.100099
4.46338 10.34726 10.27169 -0.015114 -0.175775 0.204211
-----------------------------------------------------------------------------------
total drift: 0.003109 -0.000802 -0.024457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1376795240 eV
energy without entropy= -111.1237914158 energy(sigma->0) = -111.13305015
d Force = 0.4806460E-02[-0.186E-03, 0.980E-02] d Energy = 0.4921798E-02-0.115E-03
d Force = 0.7723124E+00[ 0.775E+00, 0.770E+00] d Ewald = 0.7723738E+00-0.614E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3954654E-01 (-0.4131141E+00)
number of electron 53.9999941 magnetization 1.7693061
augmentation part 2.3766631 magnetization 0.1574133
free energy = -0.111177217122E+03 energy without entropy= -0.111165406641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4442031E-02 (-0.8401661E-02)
number of electron 53.9999941 magnetization 1.7679049
augmentation part 2.3763456 magnetization 0.2026562
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5663
0.5663
free energy = -0.111181659154E+03 energy without entropy= -0.111163163089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2825542E-03 (-0.4726261E-03)
number of electron 53.9999941 magnetization 1.7682297
augmentation part 2.3728769 magnetization 0.1677896
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7830
1.1044 0.4616
free energy = -0.111181376599E+03 energy without entropy= -0.111169822142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6548846E-03 (-0.1922146E-03)
number of electron 53.9999941 magnetization 1.7710359
augmentation part 2.3723322 magnetization 0.1355782
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
1.3597 0.6142 0.6142
free energy = -0.111182031484E+03 energy without entropy= -0.111173196103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2113249E-03 (-0.2872949E-03)
number of electron 53.9999940 magnetization 1.7689175
augmentation part 2.3848238 magnetization 0.2860029
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9677
2.2724 0.8389 0.3799 0.3799
free energy = -0.111182242809E+03 energy without entropy= -0.111154807198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2454384E-02 (-0.2288703E-03)
number of electron 53.9999941 magnetization 1.7690124
augmentation part 2.3753891 magnetization 0.1741678
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9386
2.3548 0.7867 0.7867 0.3824 0.3824
free energy = -0.111179788425E+03 energy without entropy= -0.111166010792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2467723E-02 (-0.2384251E-04)
number of electron 53.9999941 magnetization 1.7691652
augmentation part 2.3747760 magnetization 0.1686536
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9126
2.3571 0.8824 0.8824 0.3759 0.3759 0.6017
free energy = -0.111182256148E+03 energy without entropy= -0.111169145330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1624153E-03 (-0.2988689E-05)
number of electron 53.9999941 magnetization 1.7691637
augmentation part 2.3751721 magnetization 0.1751552
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8375
2.3537 0.8188 0.8188 0.3762 0.3762 0.5594 0.5594
free energy = -0.111182418564E+03 energy without entropy= -0.111168393382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1092022E-04 (-0.5219351E-06)
number of electron 53.9999941 magnetization 1.7691698
augmentation part 2.3751680 magnetization 0.1750921
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7420
2.3539 0.8215 0.8215 0.3762 0.3762 0.5723 0.5723 0.0425
free energy = -0.111182429484E+03 energy without entropy= -0.111168435255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1635390E-05 (-0.9438981E-07)
number of electron 53.9999941 magnetization 1.7691698
augmentation part 2.3751680 magnetization 0.1750921
free energy = -0.111182431119E+03 energy without entropy= -0.111168440574E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4832 2 -59.2255 3 -59.4648 4 -59.9449 5 -59.3580
6 -60.0372 7 -42.4901 8 -42.6024 9 -42.5790 10 -42.2536
11 -42.2982 12 -42.1684 13 -42.3087 14 -41.6642 15 -41.4096
16 -42.2515 17 -42.2762 18 -42.2007 19 -81.0249 20 -79.8440
21 -81.0058
E-fermi : -4.6949 XC(G=0): -0.2757 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 -25.3743 1.00000
3 -24.5713 1.00000
4 -19.6531 1.00000
5 -17.3047 1.00000
6 -17.0864 1.00000
7 -15.8227 1.00000
8 -14.6405 1.00000
9 -13.3587 1.00000
10 -12.1080 1.00000
11 -12.0498 1.00000
12 -11.4252 1.00000
13 -11.3869 1.00000
14 -11.0388 1.00000
15 -10.8506 1.00000
16 -10.7537 1.00000
17 -10.4065 1.00000
18 -10.3455 1.00000
19 -9.6658 1.00000
20 -9.2267 1.00000
21 -8.2331 1.00000
22 -7.8355 1.00000
23 -7.5793 1.00000
24 -7.3823 1.00000
25 -7.1622 1.00000
26 -6.6367 1.00000
27 -5.4983 1.00000
28 -4.8007 0.88558
29 -2.0944 -0.00000
30 -0.7474 -0.00000
31 -0.6091 -0.00000
32 -0.4326 -0.00000
33 -0.2449 -0.00000
34 -0.2062 -0.00000
35 -0.0550 -0.00000
36 0.1147 -0.00000
37 0.1630 -0.00000
38 0.2143 -0.00000
39 0.2728 -0.00000
40 0.3354 -0.00000
41 0.3458 -0.00000
42 0.4344 -0.00000
43 0.4532 -0.00000
44 0.4690 -0.00000
45 0.4887 -0.00000
46 0.5448 -0.00000
47 0.5731 -0.00000
48 0.5876 -0.00000
49 0.5895 -0.00000
50 0.6084 -0.00000
51 0.6380 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 -25.8194 1.00000
2 -25.2809 1.00000
3 -23.6500 1.00000
4 -19.6100 1.00000
5 -17.2789 1.00000
6 -17.0647 1.00000
7 -15.4912 1.00000
8 -14.5675 1.00000
9 -13.2403 1.00000
10 -12.0365 1.00000
11 -11.9907 1.00000
12 -11.3925 1.00000
13 -11.3303 1.00000
14 -11.0018 1.00000
15 -10.7393 1.00000
16 -10.3099 1.00000
17 -10.2902 1.00000
18 -10.1869 1.00000
19 -9.2272 1.00000
20 -9.0862 1.00000
21 -8.1148 1.00000
22 -7.7136 1.00000
23 -7.4294 1.00000
24 -7.3239 1.00000
25 -7.0887 1.00000
26 -5.0902 1.00862
27 -4.5858 0.10579
28 -3.2490 -0.00000
29 -2.0481 -0.00000
30 -0.6931 -0.00000
31 -0.4850 -0.00000
32 -0.3225 -0.00000
33 -0.1967 -0.00000
34 -0.0898 -0.00000
35 -0.0197 -0.00000
36 0.1383 -0.00000
37 0.1870 -0.00000
38 0.2513 -0.00000
39 0.3079 -0.00000
40 0.3335 -0.00000
41 0.3620 -0.00000
42 0.3913 -0.00000
43 0.4359 -0.00000
44 0.4753 -0.00000
45 0.4956 -0.00000
46 0.5382 -0.00000
47 0.5603 -0.00000
48 0.5635 -0.00000
49 0.5927 -0.00000
50 0.6210 -0.00000
51 0.6385 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
19.745 27.555 -0.003 0.008 0.002 -0.005 0.016 0.003
27.555 38.460 -0.004 0.012 0.003 -0.007 0.021 0.004
-0.003 -0.004 4.377 0.003 -0.000 8.166 0.006 -0.000
0.008 0.012 0.003 4.378 0.002 0.006 8.168 0.004
0.002 0.003 -0.000 0.002 4.376 -0.000 0.004 8.165
-0.005 -0.007 8.166 0.006 -0.000 15.246 0.010 -0.000
0.016 0.021 0.006 8.168 0.004 0.010 15.250 0.008
0.003 0.004 -0.000 0.004 8.165 -0.000 0.008 15.244
pseudopotential strength for first ion, spin component: 2
19.683 27.469 -0.011 -0.011 -0.005 -0.020 -0.020 -0.009
27.469 38.341 -0.015 -0.015 -0.006 -0.028 -0.028 -0.012
-0.011 -0.015 4.354 -0.003 -0.001 8.124 -0.005 -0.003
-0.011 -0.015 -0.003 4.346 -0.002 -0.005 8.109 -0.004
-0.005 -0.006 -0.001 -0.002 4.353 -0.003 -0.004 8.122
-0.020 -0.028 8.124 -0.005 -0.003 15.168 -0.009 -0.005
-0.020 -0.028 -0.005 8.109 -0.004 -0.009 15.140 -0.006
-0.009 -0.012 -0.003 -0.004 8.122 -0.005 -0.006 15.163
total augmentation occupancy for first ion, spin component: 1
8.648 -4.275 -1.249 -1.414 -1.794 0.488 0.437 0.706
-4.275 2.427 0.902 0.890 1.242 -0.316 -0.219 -0.441
-1.249 0.902 4.980 -1.017 -0.151 -1.568 0.359 0.101
-1.414 0.890 -1.017 2.607 -0.160 0.359 -0.594 0.035
-1.794 1.242 -0.151 -0.160 4.419 0.100 0.035 -1.353
0.488 -0.316 -1.568 0.359 0.100 0.521 -0.118 -0.045
0.437 -0.219 0.359 -0.594 0.035 -0.118 0.161 0.002
0.706 -0.441 0.101 0.035 -1.353 -0.045 0.002 0.440
total augmentation occupancy for first ion, spin component: 2
0.576 -0.367 0.017 -0.056 0.007 -0.015 -0.017 -0.009
-0.367 0.305 0.076 0.270 0.070 -0.001 -0.010 -0.003
0.017 0.076 0.169 0.161 0.065 -0.046 0.001 -0.006
-0.056 0.270 0.161 0.556 0.150 -0.002 -0.051 -0.005
0.007 0.070 0.065 0.150 0.147 -0.006 -0.002 -0.040
-0.015 -0.001 -0.046 -0.002 -0.006 0.016 -0.004 0.000
-0.017 -0.010 0.001 -0.051 -0.002 -0.004 0.009 -0.002
-0.009 -0.003 -0.006 -0.005 -0.040 0.000 -0.002 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1085.69958 1779.61276 252.73015 232.50834 -440.85964 -223.26897
Hartree 1729.41340 2191.72392 1099.17979 141.70982 -336.98370 -186.95770
E(xc) -214.28227 -213.18476 -214.21289 0.58615 -0.18928 0.05092
Local -3377.68496 -4515.33283 -1943.88698 -370.09209 771.74993 411.38248
n-local -84.84753 -85.32767 -94.18221 -1.00249 -3.26082 -2.23203
augment 12.67560 12.39105 16.31633 0.29735 0.68156 0.20964
Kinetic 844.70572 827.44694 878.52986 -3.08532 9.45059 0.31691
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3763095 -1.7264225 -4.5818083 0.9217568 0.5886353 -0.4987443
in kB -0.4507872 -0.2305029 -0.6117391 0.1230682 0.0785915 -0.0665897
external PRESSURE = -0.4310097 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.131E+03 -.321E+02 -.669E+02 0.130E+03 0.337E+02 0.660E+02 0.199E+00 -.177E+01 0.828E+00 0.782E-02 0.776E-03 -.388E-02
-.861E+02 0.520E+02 0.101E+03 0.865E+02 -.562E+02 -.101E+03 -.863E+00 0.358E+01 -.384E+00 0.832E-02 0.113E-03 -.964E-02
-.120E+03 -.146E+03 -.445E+01 0.121E+03 0.147E+03 0.500E+01 -.180E+00 -.464E+00 -.316E+00 0.128E-01 0.370E-02 -.439E-02
0.990E+02 0.144E+03 -.913E+02 -.105E+03 -.147E+03 0.940E+02 0.577E+01 0.298E+01 -.271E+01 0.274E-02 -.108E-01 0.154E-02
-.562E+02 -.108E+03 0.122E+02 0.575E+02 0.113E+03 -.123E+02 -.157E+01 -.404E+01 0.268E+00 -.775E-02 -.105E-01 0.120E-01
0.123E+03 -.166E+03 -.120E+02 -.126E+03 0.173E+03 0.123E+02 0.279E+01 -.617E+01 -.212E+00 -.550E-02 0.459E-02 -.743E-03
0.417E+01 0.125E+01 0.764E+02 -.597E+01 -.167E+01 -.810E+02 0.178E+01 0.440E-01 0.504E+01 0.196E-02 -.307E-04 -.166E-02
-.121E+02 -.619E+02 0.400E+02 0.120E+02 0.664E+02 -.437E+02 0.544E+00 -.431E+01 0.368E+01 0.247E-02 0.194E-03 -.115E-02
-.437E+02 -.298E+02 -.502E+02 0.457E+02 0.308E+02 0.550E+02 -.241E+01 -.103E+01 -.493E+01 0.187E-02 0.636E-03 -.155E-02
-.335E+01 0.741E+02 -.344E+02 0.466E+01 -.793E+02 0.365E+02 -.112E+01 0.517E+01 -.220E+01 0.385E-03 -.710E-03 -.268E-03
0.315E+02 -.102E+02 -.685E+02 -.333E+02 0.134E+02 0.727E+02 0.179E+01 -.327E+01 -.419E+01 0.420E-03 -.136E-02 0.818E-03
0.612E+02 0.342E+02 0.322E+02 -.655E+02 -.346E+02 -.360E+02 0.424E+01 0.390E+00 0.383E+01 0.430E-04 -.186E-02 -.601E-03
-.597E+02 0.870E+01 0.212E+01 0.647E+02 -.103E+02 -.216E+01 -.496E+01 0.149E+01 0.835E-01 -.152E-02 -.124E-02 0.696E-03
0.569E+01 -.372E+02 0.537E+02 -.638E+01 0.397E+02 -.585E+02 0.689E+00 -.251E+01 0.465E+01 -.534E-03 -.104E-02 0.122E-02
0.369E+01 -.472E+02 -.440E+02 -.409E+01 0.504E+02 0.478E+02 0.512E+00 -.336E+01 -.396E+01 -.134E-02 -.145E-02 0.577E-03
0.790E+02 -.160E+02 0.136E+01 -.844E+02 0.157E+02 -.160E+01 0.559E+01 0.249E+00 0.167E+00 0.740E-03 0.915E-03 -.288E-03
0.367E+01 -.504E+02 -.615E+02 -.235E+01 0.528E+02 0.663E+02 -.132E+01 -.237E+01 -.484E+01 -.940E-03 0.692E-03 -.961E-03
0.431E+01 -.599E+02 0.472E+02 -.267E+01 0.630E+02 -.511E+02 -.168E+01 -.325E+01 0.406E+01 -.812E-03 0.537E-03 0.577E-04
-.196E+03 0.168E+03 0.311E+02 0.225E+03 -.187E+03 -.439E+02 -.292E+02 0.192E+02 0.128E+02 0.549E-02 -.854E-02 0.201E-03
0.134E+03 0.159E+03 -.185E+02 -.158E+03 -.194E+03 0.225E+02 0.241E+02 0.344E+02 -.412E+01 0.625E-02 -.168E-02 0.325E-02
0.139E+03 0.600E+02 0.389E+02 -.154E+03 -.890E+02 -.471E+02 0.149E+02 0.287E+02 0.842E+01 -.232E-01 0.192E-01 0.524E-02
-----------------------------------------------------------------------------------------------
-.197E+02 -.637E+02 -.160E+02 -.142E-12 -.128E-12 -.355E-13 0.196E+02 0.637E+02 0.160E+02 0.964E-02 -.786E-02 0.475E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05354 9.96420 10.58684 -0.362438 -0.180354 -0.060056
6.88370 10.97137 9.25809 -0.482334 -0.613871 -0.547507
7.36368 12.14987 9.63932 0.571225 0.886797 0.233208
4.86409 7.76996 11.37782 0.038140 -0.070034 -0.028801
24.52635 10.17266 9.70889 -0.311134 0.294782 0.254341
3.90871 11.66557 10.37681 -0.164966 0.444872 0.080689
6.50099 10.95380 8.21357 -0.008237 -0.375171 0.438697
7.28137 12.98289 8.93529 0.530341 0.152245 0.021999
7.82343 12.35419 10.62209 -0.413560 -0.034170 -0.186351
5.08957 6.78044 11.79438 0.196332 -0.026262 -0.091944
4.52876 8.42450 12.19912 -0.001599 -0.034493 -0.012209
4.05381 7.69026 10.64148 -0.061393 -0.050367 0.016393
25.59344 9.84800 9.69336 0.089287 -0.103250 0.039225
24.38829 10.69910 8.73860 -0.001385 -0.014813 -0.077319
24.42715 10.90049 10.55659 0.104936 -0.164844 -0.165719
2.80643 11.60619 10.34024 0.155258 -0.122148 -0.072363
4.18243 12.13337 11.33999 -0.003498 0.067437 -0.089594
4.25687 12.31969 9.54969 -0.043458 -0.148477 0.166846
6.04846 8.30223 10.72704 -0.124110 0.403524 -0.046729
23.74120 9.06759 9.84051 0.120551 -0.012570 -0.067029
4.45122 10.35973 10.28127 0.172042 -0.298832 0.194224
-----------------------------------------------------------------------------------
total drift: -0.006056 0.000596 -0.020077
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1824311192 eV
energy without entropy= -111.1684405740 energy(sigma->0) = -111.17776760
d Force = 0.4494537E-01[ 0.382E-01, 0.517E-01] d Energy = 0.4475160E-01 0.194E-03
d Force = 0.2766744E+01[ 0.283E+01, 0.270E+01] d Ewald = 0.2766675E+01 0.696E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.044752 1 .order -0.044945 -0.051708 -0.038183
(g-gl).g = 0.341E+00 g.g = 0.313E+00 gl.gl = 0.222E+00
g(Force) = 0.313E+00 g(Stress)= 0.000E+00 ortho =-0.124E-02
gamma = 1.53383
trial = 0.16606
opt step = 0.63486 (harmonic = 0.63486) maximal distance =0.09705883
next E = -111.236520 (d E = -0.09884)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1110925E-01 (-0.3289224E+01)
number of electron 53.9999991 magnetization 1.7740020
augmentation part 2.3780633 magnetization 0.1161921
free energy = -0.111193538731E+03 energy without entropy= -0.111186453990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3982542E-01 (-0.6634693E-01)
number of electron 53.9999990 magnetization 1.7700622
augmentation part 2.3821437 magnetization 0.2478095
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5656
0.5656
free energy = -0.111233364155E+03 energy without entropy= -0.111208068118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1789590E-02 (-0.3824654E-02)
number of electron 53.9999991 magnetization 1.7711742
augmentation part 2.3705360 magnetization 0.1460664
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8112
1.1639 0.4586
free energy = -0.111231574564E+03 energy without entropy= -0.111224493047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3492580E-02 (-0.1320895E-02)
number of electron 53.9999991 magnetization 1.7787001
augmentation part 2.3692241 magnetization 0.0774679
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9281
1.5070 0.6386 0.6386
free energy = -0.111235067144E+03 energy without entropy= -0.111234007034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5764574E-02 (-0.2036889E-02)
number of electron 53.9999988 magnetization 1.7723940
augmentation part 2.4051747 magnetization 0.5233352
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
2.2922 0.8593 0.3727 0.3727
free energy = -0.111240831718E+03 energy without entropy= -0.111194345067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1787129E-01 (-0.1678460E-02)
number of electron 53.9999991 magnetization 1.7729933
augmentation part 2.3751422 magnetization 0.1509401
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9359
2.3698 0.7860 0.7860 0.3689 0.3689
free energy = -0.111222960430E+03 energy without entropy= -0.111211774476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1364345E-01 (-0.1459148E-03)
number of electron 53.9999991 magnetization 1.7736617
augmentation part 2.3748616 magnetization 0.1506224
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9565
2.3850 0.9980 0.9980 0.3637 0.3637 0.6305
free energy = -0.111236603881E+03 energy without entropy= -0.111225129148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7111893E-03 (-0.2573491E-04)
number of electron 53.9999991 magnetization 1.7738248
augmentation part 2.3763546 magnetization 0.1758795
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0053
2.4031 1.2435 1.2435 0.3628 0.3628 0.7502 0.6712
free energy = -0.111237315070E+03 energy without entropy= -0.111222340667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2511088E-03 (-0.6942326E-05)
number of electron 53.9999990 magnetization 1.7739653
augmentation part 2.3766249 magnetization 0.1788858
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0024
2.4026 1.2858 1.2858 0.3631 0.3631 0.8408 0.8408 0.6373
free energy = -0.111237566179E+03 energy without entropy= -0.111222377565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1645572E-03 (-0.6201922E-05)
number of electron 53.9999991 magnetization 1.7739654
augmentation part 2.3764617 magnetization 0.1764516
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8971
2.4030 1.2672 1.2672 0.8289 0.8289 0.3631 0.3631 0.6332 0.1198
free energy = -0.111237730736E+03 energy without entropy= -0.111222811446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 11) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.6435271E-05 (-0.2474728E-06)
number of electron 53.9999991 magnetization 1.7739654
augmentation part 2.3764617 magnetization 0.1764516
free energy = -0.111237724301E+03 energy without entropy= -0.111222812313E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4655 2 -59.2204 3 -59.5182 4 -59.8910 5 -59.4086
6 -59.9803 7 -42.6569 8 -42.6405 9 -42.6580 10 -42.2425
11 -42.2961 12 -42.1483 13 -42.3016 14 -41.5577 15 -41.4830
16 -42.2403 17 -42.3140 18 -42.2048 19 -80.9348 20 -79.8742
21 -80.9430
E-fermi : -4.6931 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 -25.8029 1.00000
2 -25.2785 1.00000
3 -24.7188 1.00000
4 -19.6476 1.00000
5 -17.2644 1.00000
6 -17.0352 1.00000
7 -15.7802 1.00000
8 -14.7303 1.00000
9 -13.3327 1.00000
10 -12.1433 1.00000
11 -12.0034 1.00000
12 -11.4091 1.00000
13 -11.3240 1.00000
14 -11.0297 1.00000
15 -10.8972 1.00000
16 -10.7241 1.00000
17 -10.4651 1.00000
18 -10.3214 1.00000
19 -9.7213 1.00000
20 -9.3004 1.00000
21 -8.1861 1.00000
22 -7.7827 1.00000
23 -7.5284 1.00000
24 -7.3934 1.00000
25 -7.1037 1.00000
26 -6.5952 1.00000
27 -5.5148 1.00000
28 -4.7995 0.88695
29 -2.2062 -0.00000
30 -0.7017 -0.00000
31 -0.5908 -0.00000
32 -0.4179 -0.00000
33 -0.2346 -0.00000
34 -0.2066 -0.00000
35 -0.0478 -0.00000
36 0.1222 -0.00000
37 0.1676 -0.00000
38 0.2245 -0.00000
39 0.2758 -0.00000
40 0.3449 -0.00000
41 0.3474 -0.00000
42 0.4294 -0.00000
43 0.4421 -0.00000
44 0.4620 -0.00000
45 0.4816 -0.00000
46 0.5324 -0.00000
47 0.5600 -0.00000
48 0.5817 -0.00000
49 0.5919 -0.00000
50 0.6089 -0.00000
51 0.6378 0.00000
52 0.6784 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7126 1.00000
2 -25.1811 1.00000
3 -23.8151 1.00000
4 -19.6042 1.00000
5 -17.2373 1.00000
6 -17.0131 1.00000
7 -15.4421 1.00000
8 -14.6605 1.00000
9 -13.2040 1.00000
10 -12.0761 1.00000
11 -11.9464 1.00000
12 -11.3554 1.00000
13 -11.2915 1.00000
14 -10.9924 1.00000
15 -10.7092 1.00000
16 -10.3670 1.00000
17 -10.2703 1.00000
18 -10.2056 1.00000
19 -9.2814 1.00000
20 -9.1666 1.00000
21 -8.0454 1.00000
22 -7.6651 1.00000
23 -7.3902 1.00000
24 -7.3275 1.00000
25 -7.0244 1.00000
26 -5.1079 1.00625
27 -4.5844 0.10679
28 -3.2448 -0.00000
29 -2.1610 -0.00000
30 -0.6592 -0.00000
31 -0.4677 -0.00000
32 -0.3065 -0.00000
33 -0.1981 -0.00000
34 -0.0847 -0.00000
35 -0.0083 -0.00000
36 0.1177 -0.00000
37 0.1733 -0.00000
38 0.2495 -0.00000
39 0.3128 -0.00000
40 0.3254 -0.00000
41 0.3597 -0.00000
42 0.3868 -0.00000
43 0.4188 -0.00000
44 0.4714 -0.00000
45 0.4790 -0.00000
46 0.5212 -0.00000
47 0.5400 -0.00000
48 0.5583 -0.00000
49 0.5863 -0.00000
50 0.6099 -0.00000
51 0.6270 -0.00000
52 0.6563 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.742 27.551 -0.001 0.008 0.002 -0.003 0.015 0.004
27.551 38.455 -0.002 0.012 0.003 -0.004 0.021 0.006
-0.001 -0.002 4.376 0.003 0.000 8.165 0.005 0.000
0.008 0.012 0.003 4.378 0.002 0.005 8.168 0.004
0.002 0.003 0.000 0.002 4.376 0.000 0.004 8.164
-0.003 -0.004 8.165 0.005 0.000 15.243 0.010 0.001
0.015 0.021 0.005 8.168 0.004 0.010 15.248 0.008
0.004 0.006 0.000 0.004 8.164 0.001 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.679 27.464 -0.010 -0.011 -0.004 -0.019 -0.020 -0.008
27.464 38.334 -0.014 -0.015 -0.006 -0.026 -0.027 -0.012
-0.010 -0.014 4.353 -0.003 -0.001 8.122 -0.005 -0.002
-0.011 -0.015 -0.003 4.346 -0.002 -0.005 8.108 -0.004
-0.004 -0.006 -0.001 -0.002 4.352 -0.002 -0.004 8.120
-0.019 -0.026 8.122 -0.005 -0.002 15.163 -0.010 -0.004
-0.020 -0.027 -0.005 8.108 -0.004 -0.010 15.138 -0.007
-0.008 -0.012 -0.002 -0.004 8.120 -0.004 -0.007 15.160
total augmentation occupancy for first ion, spin component: 1
8.450 -4.144 -1.070 -1.472 -1.577 0.419 0.454 0.624
-4.144 2.341 0.796 0.914 1.113 -0.276 -0.225 -0.395
-1.070 0.796 4.769 -1.023 -0.110 -1.490 0.359 0.085
-1.472 0.914 -1.023 2.674 -0.284 0.359 -0.610 0.078
-1.577 1.113 -0.110 -0.284 4.327 0.084 0.077 -1.318
0.419 -0.276 -1.490 0.359 0.084 0.492 -0.118 -0.039
0.454 -0.225 0.359 -0.610 0.077 -0.118 0.165 -0.013
0.624 -0.395 0.085 0.078 -1.318 -0.039 -0.013 0.426
total augmentation occupancy for first ion, spin component: 2
0.581 -0.368 0.021 -0.061 0.012 -0.017 -0.014 -0.011
-0.368 0.305 0.073 0.275 0.068 0.001 -0.013 -0.002
0.021 0.073 0.168 0.162 0.066 -0.045 0.001 -0.006
-0.061 0.275 0.162 0.568 0.150 -0.002 -0.054 -0.004
0.012 0.068 0.066 0.150 0.149 -0.006 -0.002 -0.040
-0.017 0.001 -0.045 -0.002 -0.006 0.015 -0.004 0.001
-0.014 -0.013 0.001 -0.054 -0.002 -0.004 0.009 -0.003
-0.011 -0.002 -0.006 -0.004 -0.040 0.001 -0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1078.89582 1776.18465 254.44017 232.79527 -437.84141 -228.47737
Hartree 1726.90469 2189.66019 1095.86693 137.62967 -333.67822 -188.51445
E(xc) -214.34147 -213.20561 -214.25693 0.60589 -0.19677 0.04872
Local -3369.08987 -4509.91047 -1941.26323 -365.44704 765.27320 417.90434
n-local -85.04582 -85.77184 -94.08468 -0.99029 -3.35430 -2.45333
augment 12.71005 12.38508 16.29959 0.26111 0.67448 0.22271
Kinetic 845.56044 827.30004 878.66746 -3.87017 9.92578 0.44460
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4620085 -2.4138106 -3.3865362 0.9844439 0.8027554 -0.8247689
in kB -0.4622293 -0.3222794 -0.4521526 0.1314378 0.1071797 -0.1101188
external PRESSURE = -0.4122204 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.124E+03 -.304E+02 -.679E+02 0.124E+03 0.322E+02 0.667E+02 -.724E+00 -.255E+01 0.145E+01 0.133E-01 0.110E-02 -.902E-03
-.845E+02 0.498E+02 0.994E+02 0.852E+02 -.534E+02 -.993E+02 -.609E+00 0.387E+01 -.355E+00 0.945E-02 -.424E-02 -.207E-02
-.116E+03 -.146E+03 -.178E+01 0.117E+03 0.147E+03 0.202E+01 -.108E+00 -.893E+00 -.382E+00 0.113E-01 -.581E-02 -.423E-02
0.978E+02 0.145E+03 -.879E+02 -.103E+03 -.148E+03 0.905E+02 0.569E+01 0.317E+01 -.273E+01 0.127E-01 -.186E-03 -.399E-02
-.563E+02 -.113E+03 0.126E+02 0.577E+02 0.117E+03 -.129E+02 -.135E+01 -.416E+01 0.862E-01 0.370E-02 0.145E-01 -.602E-02
0.122E+03 -.169E+03 -.105E+02 -.125E+03 0.175E+03 0.107E+02 0.272E+01 -.633E+01 -.265E+00 0.991E-02 -.379E-02 -.168E-02
0.206E+01 0.312E+01 0.775E+02 -.391E+01 -.367E+01 -.829E+02 0.160E+01 0.187E+00 0.539E+01 0.335E-02 -.452E-03 -.189E-03
-.156E+02 -.605E+02 0.406E+02 0.159E+02 0.648E+02 -.442E+02 0.125E+00 -.425E+01 0.375E+01 0.316E-02 -.131E-02 -.139E-02
-.438E+02 -.284E+02 -.512E+02 0.459E+02 0.294E+02 0.563E+02 -.242E+01 -.793E+00 -.511E+01 0.145E-02 -.146E-02 -.163E-02
-.590E+01 0.745E+02 -.333E+02 0.740E+01 -.798E+02 0.354E+02 -.138E+01 0.519E+01 -.212E+01 0.182E-02 0.652E-04 -.918E-03
0.314E+02 -.943E+01 -.687E+02 -.333E+02 0.127E+02 0.731E+02 0.180E+01 -.327E+01 -.431E+01 0.287E-02 0.124E-03 -.643E-03
0.608E+02 0.344E+02 0.320E+02 -.651E+02 -.349E+02 -.358E+02 0.426E+01 0.453E+00 0.378E+01 0.221E-02 -.638E-03 -.101E-02
-.596E+02 0.870E+01 0.187E+01 0.644E+02 -.102E+02 -.194E+01 -.485E+01 0.150E+01 0.576E-01 0.230E-02 0.888E-03 0.566E-03
0.555E+01 -.367E+02 0.533E+02 -.612E+01 0.390E+02 -.576E+02 0.649E+00 -.238E+01 0.450E+01 -.675E-03 0.185E-02 -.195E-02
0.321E+01 -.473E+02 -.443E+02 -.362E+01 0.506E+02 0.482E+02 0.441E+00 -.340E+01 -.402E+01 0.465E-03 0.227E-02 0.191E-02
0.795E+02 -.150E+02 0.202E+01 -.851E+02 0.146E+02 -.226E+01 0.563E+01 0.435E+00 0.231E+00 0.842E-03 -.133E-03 -.637E-03
0.330E+01 -.505E+02 -.619E+02 -.194E+01 0.531E+02 0.669E+02 -.138E+01 -.236E+01 -.497E+01 0.261E-02 -.470E-03 0.173E-03
0.419E+01 -.594E+02 0.481E+02 -.252E+01 0.625E+02 -.521E+02 -.166E+01 -.320E+01 0.416E+01 0.241E-02 -.265E-03 -.116E-02
-.193E+03 0.160E+03 0.304E+02 0.222E+03 -.178E+03 -.432E+02 -.294E+02 0.180E+02 0.126E+02 0.136E-01 0.999E-02 -.125E-02
0.134E+03 0.162E+03 -.178E+02 -.158E+03 -.198E+03 0.217E+02 0.241E+02 0.354E+02 -.383E+01 -.477E-02 -.257E-02 0.329E-02
0.137E+03 0.629E+02 0.323E+02 -.152E+03 -.926E+02 -.393E+02 0.152E+02 0.291E+02 0.723E+01 0.213E-01 -.301E-03 0.181E-02
-----------------------------------------------------------------------------------------------
-.185E+02 -.636E+02 -.151E+02 -.853E-13 0.156E-12 -.213E-13 0.184E+02 0.636E+02 0.152E+02 0.113E+00 0.919E-02 -.219E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.03935 10.00156 10.58835 -0.865639 -0.761042 0.241073
6.87105 10.95931 9.25894 0.098432 0.293165 -0.236268
7.35905 12.15202 9.63408 0.420492 0.068708 -0.150130
4.87200 7.75228 11.37482 0.246851 0.067341 -0.148979
24.51846 10.17381 9.71252 0.049278 0.495334 -0.206953
3.88356 11.70173 10.38553 -0.236612 0.208116 -0.033570
6.54648 10.91456 8.21572 -0.248112 -0.369352 -0.095533
7.35304 12.97801 8.91278 0.429336 0.020170 0.128374
7.80565 12.31426 10.62194 -0.356909 0.216682 0.026710
5.13996 6.76910 11.77287 0.127877 -0.116373 -0.042070
4.53756 8.39019 12.20161 -0.113097 0.021751 0.136205
4.05573 7.66074 10.64604 -0.023818 -0.044257 -0.010599
25.59069 9.84263 9.70063 -0.008743 -0.011524 -0.005411
24.38378 10.70280 8.72775 0.076356 -0.124844 0.239649
24.43247 10.89816 10.55888 0.034195 -0.071096 -0.070662
2.78740 11.61543 10.33952 0.012791 0.040585 -0.015468
4.15899 12.15879 11.34450 -0.023278 0.282678 0.062874
4.22473 12.34147 9.54828 0.015407 -0.060762 0.141375
6.04474 8.32374 10.73241 -0.176934 0.763669 -0.160687
23.75192 9.07057 9.83549 -0.145976 -0.288444 0.023826
4.41689 10.39494 10.30832 0.688104 -0.630506 0.176244
-----------------------------------------------------------------------------------
total drift: -0.001408 0.013260 0.003838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.2377243006 eV
energy without entropy= -111.2228123127 energy(sigma->0) = -111.23275364
d Force = 0.5618348E-01[ 0.458E-02, 0.108E+00] d Energy = 0.5529318E-01 0.890E-03
d Force = 0.8522490E+01[ 0.905E+01, 0.800E+01] d Ewald = 0.8521837E+01 0.653E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4233091E-01 (-0.4269257E+00)
number of electron 53.9999993 magnetization 1.7721833
augmentation part 2.3795143 magnetization 0.1990918
free energy = -0.111280061650E+03 energy without entropy= -0.111261040583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5170092E-02 (-0.9817794E-02)
number of electron 53.9999994 magnetization 1.7716339
augmentation part 2.3758456 magnetization 0.1830127
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8606
0.8606
free energy = -0.111285231741E+03 energy without entropy= -0.111269241228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2207877E-03 (-0.4034954E-03)
number of electron 53.9999994 magnetization 1.7735055
augmentation part 2.3746524 magnetization 0.1613692
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
1.0720 1.0720
free energy = -0.111285452529E+03 energy without entropy= -0.111271296433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1595198E-02 (-0.5104753E-03)
number of electron 53.9999993 magnetization 1.7720443
augmentation part 2.3866904 magnetization 0.2946987
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8289
1.4916 0.8221 0.1730
free energy = -0.111287047727E+03 energy without entropy= -0.111257390709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2575460E-02 (-0.1546122E-03)
number of electron 53.9999993 magnetization 1.7700869
augmentation part 2.3825633 magnetization 0.2483611
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9711
2.1321 0.8890 0.4317 0.4317
free energy = -0.111284472266E+03 energy without entropy= -0.111259930919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.2224156E-04 (-0.1358041E-03)
number of electron 53.9999994 magnetization 1.7704719
augmentation part 2.3746673 magnetization 0.1514154
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0063
2.2501 0.9816 0.9816 0.4091 0.4091
free energy = -0.111284450025E+03 energy without entropy= -0.111271646012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2259750E-02 (-0.4000564E-04)
number of electron 53.9999993 magnetization 1.7699168
augmentation part 2.3774469 magnetization 0.1860796
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0552
2.2981 1.4583 1.1013 0.6803 0.3968 0.3968
free energy = -0.111286709775E+03 energy without entropy= -0.111269178323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1988562E-03 (-0.1997781E-04)
number of electron 53.9999994 magnetization 1.7698964
augmentation part 2.3769090 magnetization 0.1803590
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9595
2.2622 1.0814 1.0814 0.8103 0.6862 0.3975 0.3975
free energy = -0.111286908631E+03 energy without entropy= -0.111270229585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5449756E-04 (-0.1247680E-04)
number of electron 53.9999994 magnetization 1.7699538
augmentation part 2.3767651 magnetization 0.1775276
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0019
2.2688 1.2187 1.2187 0.9340 0.9340 0.6449 0.3980 0.3980
free energy = -0.111286963129E+03 energy without entropy= -0.111270609714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7408889E-06 (-0.3508050E-05)
number of electron 53.9999994 magnetization 1.7699538
augmentation part 2.3767651 magnetization 0.1775276
free energy = -0.111286963870E+03 energy without entropy= -0.111270510209E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4295 2 -59.1978 3 -59.4880 4 -59.9280 5 -59.3753
6 -60.0140 7 -42.6829 8 -42.6376 9 -42.6647 10 -42.2531
11 -42.2979 12 -42.1647 13 -42.2414 14 -41.5504 15 -41.5342
16 -42.3172 17 -42.3595 18 -42.2818 19 -80.9773 20 -79.8189
21 -80.9584
E-fermi : -4.6508 XC(G=0): -0.2791 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8148 1.00000
2 -25.2993 1.00000
3 -24.6195 1.00000
4 -19.5936 1.00000
5 -17.3303 1.00000
6 -17.0818 1.00000
7 -15.7683 1.00000
8 -14.7229 1.00000
9 -13.3348 1.00000
10 -12.1261 1.00000
11 -12.0335 1.00000
12 -11.4269 1.00000
13 -11.3411 1.00000
14 -11.0608 1.00000
15 -10.8395 1.00000
16 -10.7460 1.00000
17 -10.4609 1.00000
18 -10.3091 1.00000
19 -9.6597 1.00000
20 -9.2944 1.00000
21 -8.2121 1.00000
22 -7.8421 1.00000
23 -7.5707 1.00000
24 -7.3840 1.00000
25 -7.1511 1.00000
26 -6.5504 1.00000
27 -5.4920 1.00000
28 -4.7559 0.88381
29 -2.1909 -0.00000
30 -0.7378 -0.00000
31 -0.5988 -0.00000
32 -0.4276 -0.00000
33 -0.2556 -0.00000
34 -0.2115 -0.00000
35 -0.0944 -0.00000
36 0.0908 -0.00000
37 0.1470 -0.00000
38 0.1923 -0.00000
39 0.2585 -0.00000
40 0.2931 -0.00000
41 0.3053 -0.00000
42 0.3672 -0.00000
43 0.4075 -0.00000
44 0.4110 -0.00000
45 0.4408 -0.00000
46 0.5013 -0.00000
47 0.5085 -0.00000
48 0.5365 -0.00000
49 0.5614 -0.00000
50 0.5714 -0.00000
51 0.6344 -0.00000
52 0.6498 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7237 1.00000
2 -25.2056 1.00000
3 -23.7178 1.00000
4 -19.5504 1.00000
5 -17.3045 1.00000
6 -17.0599 1.00000
7 -15.4341 1.00000
8 -14.6543 1.00000
9 -13.2085 1.00000
10 -12.0588 1.00000
11 -11.9783 1.00000
12 -11.3712 1.00000
13 -11.3127 1.00000
14 -11.0231 1.00000
15 -10.7316 1.00000
16 -10.3644 1.00000
17 -10.2589 1.00000
18 -10.1620 1.00000
19 -9.2232 1.00000
20 -9.1594 1.00000
21 -8.0712 1.00000
22 -7.7258 1.00000
23 -7.4257 1.00000
24 -7.3247 1.00000
25 -7.0775 1.00000
26 -5.0827 1.00461
27 -4.5439 0.11157
28 -3.1983 -0.00000
29 -2.1462 -0.00000
30 -0.6619 -0.00000
31 -0.4714 -0.00000
32 -0.2977 -0.00000
33 -0.1654 -0.00000
34 -0.0513 -0.00000
35 -0.0025 -0.00000
36 0.1644 -0.00000
37 0.2202 -0.00000
38 0.2925 -0.00000
39 0.3405 -0.00000
40 0.3602 -0.00000
41 0.4014 -0.00000
42 0.4254 -0.00000
43 0.4769 -0.00000
44 0.4975 -0.00000
45 0.5217 -0.00000
46 0.5821 -0.00000
47 0.5926 -0.00000
48 0.6071 -0.00000
49 0.6244 -0.00000
50 0.6539 -0.00000
51 0.6763 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
19.740 27.548 -0.002 0.009 0.002 -0.004 0.016 0.003
27.548 38.450 -0.003 0.012 0.003 -0.006 0.022 0.005
-0.002 -0.003 4.377 0.003 0.000 8.166 0.005 0.000
0.009 0.012 0.003 4.378 0.002 0.005 8.168 0.004
0.002 0.003 0.000 0.002 4.376 0.000 0.004 8.164
-0.004 -0.006 8.166 0.005 0.000 15.244 0.010 0.000
0.016 0.022 0.005 8.168 0.004 0.010 15.248 0.008
0.003 0.005 0.000 0.004 8.164 0.000 0.008 15.242
pseudopotential strength for first ion, spin component: 2
19.678 27.462 -0.010 -0.010 -0.005 -0.019 -0.019 -0.009
27.462 38.331 -0.014 -0.014 -0.007 -0.027 -0.026 -0.013
-0.010 -0.014 4.354 -0.003 -0.001 8.123 -0.005 -0.003
-0.010 -0.014 -0.003 4.346 -0.002 -0.005 8.109 -0.004
-0.005 -0.007 -0.001 -0.002 4.353 -0.003 -0.004 8.121
-0.019 -0.027 8.123 -0.005 -0.003 15.166 -0.010 -0.005
-0.019 -0.026 -0.005 8.109 -0.004 -0.010 15.139 -0.007
-0.009 -0.013 -0.003 -0.004 8.121 -0.005 -0.007 15.162
total augmentation occupancy for first ion, spin component: 1
8.711 -4.302 -1.215 -1.438 -1.705 0.475 0.444 0.673
-4.302 2.432 0.883 0.894 1.188 -0.309 -0.220 -0.423
-1.215 0.883 4.939 -1.015 -0.177 -1.554 0.358 0.110
-1.438 0.894 -1.015 2.677 -0.257 0.358 -0.613 0.069
-1.705 1.188 -0.177 -0.257 4.475 0.109 0.068 -1.373
0.475 -0.309 -1.554 0.358 0.109 0.516 -0.118 -0.048
0.444 -0.220 0.358 -0.613 0.068 -0.118 0.165 -0.010
0.673 -0.423 0.110 0.069 -1.373 -0.048 -0.010 0.447
total augmentation occupancy for first ion, spin component: 2
0.578 -0.367 0.019 -0.057 0.010 -0.016 -0.016 -0.010
-0.367 0.304 0.075 0.268 0.070 0.000 -0.011 -0.003
0.019 0.075 0.170 0.163 0.067 -0.046 0.001 -0.006
-0.057 0.268 0.163 0.557 0.151 -0.002 -0.052 -0.004
0.010 0.070 0.067 0.151 0.150 -0.006 -0.002 -0.040
-0.016 0.000 -0.046 -0.002 -0.006 0.015 -0.004 0.000
-0.016 -0.011 0.001 -0.052 -0.002 -0.004 0.009 -0.003
-0.010 -0.003 -0.006 -0.004 -0.040 0.000 -0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1075.67025 1777.19219 254.93129 231.24044 -438.58595 -228.89867
Hartree 1724.85852 2190.48812 1095.25055 136.77776 -333.96015 -189.04522
E(xc) -214.38213 -213.24535 -214.26093 0.61841 -0.20432 0.04484
Local -3364.05004 -4512.05015 -1940.74692 -362.99049 766.31405 418.64971
n-local -84.92705 -85.41455 -94.36323 -1.11990 -3.27672 -2.44174
augment 12.73407 12.37721 16.33768 0.25946 0.65199 0.25876
Kinetic 845.90300 826.93996 878.73594 -3.93590 9.80955 0.79388
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2492216 -2.7684302 -3.1714618 0.8497892 0.7484548 -0.6384454
in kB -0.4338191 -0.3696263 -0.4234370 0.1134594 0.0999298 -0.0852419
external PRESSURE = -0.4089608 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.125E+03 -.332E+02 -.673E+02 0.125E+03 0.349E+02 0.661E+02 -.175E+00 -.200E+01 0.136E+01 -.620E-02 -.811E-02 -.274E-02
-.834E+02 0.489E+02 0.986E+02 0.841E+02 -.523E+02 -.982E+02 -.545E+00 0.382E+01 -.328E+00 -.101E-02 -.434E-02 -.746E-02
-.116E+03 -.145E+03 -.900E+00 0.116E+03 0.146E+03 0.105E+01 -.117E+00 -.101E+01 -.417E+00 0.350E-02 0.451E-03 -.532E-02
0.967E+02 0.147E+03 -.871E+02 -.102E+03 -.150E+03 0.898E+02 0.566E+01 0.331E+01 -.273E+01 -.246E-02 -.900E-02 -.107E-02
-.548E+02 -.112E+03 0.126E+02 0.561E+02 0.117E+03 -.130E+02 -.122E+01 -.431E+01 0.144E+00 -.516E-02 0.289E-03 -.116E-01
0.121E+03 -.167E+03 -.972E+01 -.124E+03 0.173E+03 0.997E+01 0.285E+01 -.646E+01 -.209E+00 -.110E-01 0.318E-02 -.122E-02
0.154E+01 0.398E+01 0.776E+02 -.339E+01 -.460E+01 -.833E+02 0.156E+01 0.287E+00 0.548E+01 -.381E-03 -.113E-02 -.166E-02
-.167E+02 -.602E+02 0.406E+02 0.171E+02 0.645E+02 -.443E+02 -.162E-02 -.425E+01 0.377E+01 0.587E-03 0.467E-03 -.141E-02
-.435E+02 -.280E+02 -.517E+02 0.455E+02 0.290E+02 0.570E+02 -.238E+01 -.732E+00 -.520E+01 0.698E-03 0.579E-03 -.782E-03
-.669E+01 0.744E+02 -.329E+02 0.824E+01 -.797E+02 0.349E+02 -.143E+01 0.516E+01 -.209E+01 -.256E-03 -.107E-02 -.518E-03
0.315E+02 -.884E+01 -.687E+02 -.334E+02 0.120E+02 0.731E+02 0.181E+01 -.322E+01 -.431E+01 -.485E-03 -.143E-02 -.285E-03
0.607E+02 0.347E+02 0.318E+02 -.649E+02 -.352E+02 -.355E+02 0.427E+01 0.479E+00 0.373E+01 -.174E-03 -.121E-02 -.695E-03
-.594E+02 0.892E+01 0.171E+01 0.641E+02 -.104E+02 -.176E+01 -.479E+01 0.153E+01 0.402E-01 -.175E-03 0.604E-03 0.442E-03
0.555E+01 -.366E+02 0.536E+02 -.615E+01 0.390E+02 -.580E+02 0.652E+00 -.238E+01 0.458E+01 -.111E-02 0.124E-03 0.191E-03
0.309E+01 -.472E+02 -.446E+02 -.351E+01 0.506E+02 0.487E+02 0.423E+00 -.342E+01 -.410E+01 0.398E-03 0.494E-03 -.420E-03
0.796E+02 -.145E+02 0.225E+01 -.853E+02 0.140E+02 -.251E+01 0.570E+01 0.502E+00 0.252E+00 -.633E-03 0.682E-03 -.352E-03
0.314E+01 -.504E+02 -.617E+02 -.177E+01 0.531E+02 0.668E+02 -.141E+01 -.234E+01 -.498E+01 -.244E-02 0.548E-03 -.566E-03
0.401E+01 -.591E+02 0.484E+02 -.226E+01 0.623E+02 -.525E+02 -.169E+01 -.321E+01 0.423E+01 -.269E-02 0.364E-03 0.336E-04
-.193E+03 0.160E+03 0.300E+02 0.222E+03 -.178E+03 -.426E+02 -.294E+02 0.177E+02 0.125E+02 -.538E-02 -.993E-03 -.468E-02
0.133E+03 0.162E+03 -.176E+02 -.157E+03 -.197E+03 0.214E+02 0.237E+02 0.353E+02 -.377E+01 -.546E-03 -.232E-02 0.154E-02
0.140E+03 0.594E+02 0.303E+02 -.155E+03 -.880E+02 -.371E+02 0.156E+02 0.283E+02 0.689E+01 -.664E-02 -.963E-02 0.390E-02
-----------------------------------------------------------------------------------------------
-.190E+02 -.630E+02 -.148E+02 0.284E-13 0.995E-13 0.213E-13 0.190E+02 0.631E+02 0.149E+02 -.416E-01 -.315E-01 -.347E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.02411 10.00360 10.59184 -0.523992 -0.395314 0.150885
6.86836 10.95925 9.25624 0.155225 0.389045 0.075521
7.36288 12.15354 9.63058 0.303527 -0.200212 -0.276264
4.87755 7.74765 11.37202 0.198833 0.080859 -0.084101
24.51663 10.18038 9.71105 0.107994 0.129038 -0.226740
3.87280 11.71554 10.38781 -0.011974 -0.154767 0.034369
6.55746 10.89777 8.21519 -0.288695 -0.337796 -0.259870
7.38063 12.97676 8.90742 0.409071 0.020174 0.116905
7.79566 12.30460 10.62223 -0.301346 0.281073 0.123529
5.15718 6.76413 11.76568 0.123907 -0.061402 -0.071218
4.53888 8.37983 12.20408 -0.099203 -0.026103 0.097682
4.05603 7.65103 10.64733 0.036181 -0.036903 0.001424
25.58973 9.84081 9.70281 -0.080455 0.039658 -0.004767
24.38333 10.70239 8.72740 0.054988 -0.048494 0.182195
24.43455 10.89655 10.55871 -0.000095 0.008837 -0.001477
2.78166 11.61880 10.33910 -0.088544 0.041353 -0.005198
4.15144 12.17021 11.34669 -0.045844 0.287093 0.046052
4.21497 12.34746 9.54962 0.051706 -0.030117 0.080530
6.04136 8.33998 10.73205 -0.215844 0.406136 -0.136571
23.75341 9.06787 9.83423 -0.079123 -0.130658 0.029095
4.41487 10.39795 10.31891 0.293683 -0.261500 0.128021
-----------------------------------------------------------------------------------
total drift: 0.000964 0.012320 0.023205
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.2869638699 eV
energy without entropy= -111.2705102093 energy(sigma->0) = -111.28147932
d Force = 0.4901441E-01[ 0.375E-01, 0.606E-01] d Energy = 0.4923957E-01-0.225E-03
d Force = 0.1726961E+01[ 0.178E+01, 0.168E+01] d Ewald = 0.1726946E+01 0.148E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.049240 1 .order -0.049014 -0.060563 -0.037466
(g-gl).g = 0.175E+00 g.g = 0.228E+00 gl.gl = 0.313E+00
g(Force) = 0.228E+00 g(Stress)= 0.000E+00 ortho = 0.976E-02
gamma = 0.55909
trial = 0.25982
opt step = 0.62902 (harmonic = 0.68129) maximal distance =0.06679293
next E = -111.314228 (d E = -0.07650)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1618296E-01 (-0.8614250E+00)
number of electron 53.9999994 magnetization 1.7671389
augmentation part 2.3807892 magnetization 0.2113543
free energy = -0.111303146091E+03 energy without entropy= -0.111281356098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1051934E-01 (-0.1986356E-01)
number of electron 53.9999994 magnetization 1.7663665
augmentation part 2.3760351 magnetization 0.1854500
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8716
0.8716
free energy = -0.111313665432E+03 energy without entropy= -0.111295778142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1374634E-03 (-0.8258834E-03)
number of electron 53.9999994 magnetization 1.7667460
augmentation part 2.3757614 magnetization 0.1736614
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
0.8917 1.4545
free energy = -0.111313802895E+03 energy without entropy= -0.111296303848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2174118E-02 (-0.6323258E-03)
number of electron 53.9999993 magnetization 1.7657256
augmentation part 2.3885980 magnetization 0.3188027
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8005
1.4729 0.8083 0.1203
free energy = -0.111315977013E+03 energy without entropy= -0.111283263856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3127220E-02 (-0.1211418E-03)
number of electron 53.9999993 magnetization 1.7629559
augmentation part 2.3844523 magnetization 0.2694473
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
2.1882 0.8310 0.5548 0.3165
free energy = -0.111312849794E+03 energy without entropy= -0.111284762000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5282717E-03 (-0.1708938E-03)
number of electron 53.9999995 magnetization 1.7629317
augmentation part 2.3743128 magnetization 0.1448707
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0223
2.2628 1.2234 0.8270 0.3991 0.3991
free energy = -0.111312321522E+03 energy without entropy= -0.111298441746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3159172E-02 (-0.6124887E-04)
number of electron 53.9999994 magnetization 1.7621607
augmentation part 2.3777661 magnetization 0.1859478
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
2.2848 1.1229 1.1229 0.6923 0.3916 0.3916
free energy = -0.111315480694E+03 energy without entropy= -0.111296238761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3658876E-03 (-0.4887655E-04)
number of electron 53.9999994 magnetization 1.7621793
augmentation part 2.3772856 magnetization 0.1806750
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
2.2644 0.9307 0.9307 0.7937 0.6714 0.3875 0.3875
free energy = -0.111315846581E+03 energy without entropy= -0.111297315157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4824258E-04 (-0.9331610E-05)
number of electron 53.9999994 magnetization 1.7622130
augmentation part 2.3772408 magnetization 0.1795400
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
2.2563 1.2504 1.2504 0.9216 0.9216 0.3906 0.3906 0.6390
free energy = -0.111315894824E+03 energy without entropy= -0.111297484183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9426202E-05 (-0.4050671E-05)
number of electron 53.9999994 magnetization 1.7622130
augmentation part 2.3772408 magnetization 0.1795400
free energy = -0.111315885398E+03 energy without entropy= -0.111297454745E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3783 2 -59.1644 3 -59.4451 4 -59.9862 5 -59.3291
6 -60.0713 7 -42.7123 8 -42.6214 9 -42.6668 10 -42.2732
11 -42.3058 12 -42.1937 13 -42.1546 14 -41.5571 15 -41.5961
16 -42.4334 17 -42.4314 18 -42.3973 19 -81.0405 20 -79.7422
21 -80.9856
E-fermi : -4.5898 XC(G=0): -0.2849 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8575 1.00000
2 -25.3161 1.00000
3 -24.4802 1.00000
4 -19.5134 1.00000
5 -17.4301 1.00000
6 -17.1508 1.00000
7 -15.7527 1.00000
8 -14.7067 1.00000
9 -13.3396 1.00000
10 -12.0999 1.00000
11 -12.0784 1.00000
12 -11.4599 1.00000
13 -11.3701 1.00000
14 -11.1068 1.00000
15 -10.7824 1.00000
16 -10.7575 1.00000
17 -10.4582 1.00000
18 -10.2847 1.00000
19 -9.5726 1.00000
20 -9.2858 1.00000
21 -8.2573 1.00000
22 -7.9308 1.00000
23 -7.6340 1.00000
24 -7.3836 1.00000
25 -7.1974 1.00000
26 -6.4879 1.00000
27 -5.4585 1.00000
28 -4.6930 0.87888
29 -2.1672 -0.00000
30 -0.7597 -0.00000
31 -0.6073 -0.00000
32 -0.4247 -0.00000
33 -0.2599 -0.00000
34 -0.1977 -0.00000
35 -0.1159 -0.00000
36 0.0595 -0.00000
37 0.1182 -0.00000
38 0.1681 -0.00000
39 0.2349 -0.00000
40 0.2621 -0.00000
41 0.2815 -0.00000
42 0.3359 -0.00000
43 0.3738 -0.00000
44 0.3906 -0.00000
45 0.4188 -0.00000
46 0.4654 -0.00000
47 0.4751 -0.00000
48 0.5043 -0.00000
49 0.5296 -0.00000
50 0.5461 -0.00000
51 0.6015 -0.00000
52 0.6151 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7664 1.00000
2 -25.2261 1.00000
3 -23.5805 1.00000
4 -19.4706 1.00000
5 -17.4062 1.00000
6 -17.1291 1.00000
7 -15.4238 1.00000
8 -14.6395 1.00000
9 -13.2172 1.00000
10 -12.0322 1.00000
11 -12.0258 1.00000
12 -11.4015 1.00000
13 -11.3469 1.00000
14 -11.0685 1.00000
15 -10.7686 1.00000
16 -10.3652 1.00000
17 -10.2355 1.00000
18 -10.0972 1.00000
19 -9.1498 1.00000
20 -9.1404 1.00000
21 -8.1150 1.00000
22 -7.8189 1.00000
23 -7.4909 1.00000
24 -7.3099 1.00000
25 -7.1414 1.00000
26 -5.0462 1.00290
27 -4.4855 0.11822
28 -3.1321 -0.00000
29 -2.1230 -0.00000
30 -0.6670 -0.00000
31 -0.4863 -0.00000
32 -0.2834 -0.00000
33 -0.1479 -0.00000
34 -0.0349 -0.00000
35 0.0134 -0.00000
36 0.1943 -0.00000
37 0.2175 -0.00000
38 0.3093 -0.00000
39 0.3468 -0.00000
40 0.3701 -0.00000
41 0.4209 -0.00000
42 0.4583 -0.00000
43 0.5074 -0.00000
44 0.5142 -0.00000
45 0.5533 -0.00000
46 0.6001 -0.00000
47 0.6172 -0.00000
48 0.6284 -0.00000
49 0.6432 -0.00000
50 0.6640 -0.00000
51 0.6921 -0.00000
52 0.7176 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.544 -0.003 0.009 0.001 -0.005 0.017 0.002
27.544 38.444 -0.004 0.012 0.002 -0.008 0.023 0.003
-0.003 -0.004 4.378 0.003 -0.000 8.167 0.005 -0.000
0.009 0.012 0.003 4.378 0.003 0.005 8.168 0.005
0.001 0.002 -0.000 0.003 4.377 -0.000 0.005 8.165
-0.005 -0.008 8.167 0.005 -0.000 15.247 0.010 -0.000
0.017 0.023 0.005 8.168 0.005 0.010 15.248 0.009
0.002 0.003 -0.000 0.005 8.165 -0.000 0.009 15.244
pseudopotential strength for first ion, spin component: 2
19.676 27.460 -0.011 -0.010 -0.005 -0.021 -0.018 -0.010
27.460 38.328 -0.015 -0.013 -0.008 -0.029 -0.025 -0.015
-0.011 -0.015 4.355 -0.003 -0.002 8.126 -0.005 -0.003
-0.010 -0.013 -0.003 4.347 -0.002 -0.005 8.110 -0.003
-0.005 -0.008 -0.002 -0.002 4.354 -0.003 -0.003 8.124
-0.021 -0.029 8.126 -0.005 -0.003 15.170 -0.009 -0.005
-0.018 -0.025 -0.005 8.110 -0.003 -0.009 15.142 -0.006
-0.010 -0.015 -0.003 -0.003 8.124 -0.005 -0.006 15.166
total augmentation occupancy for first ion, spin component: 1
9.111 -4.546 -1.429 -1.392 -1.894 0.558 0.431 0.747
-4.546 2.572 1.011 0.866 1.299 -0.357 -0.214 -0.466
-1.429 1.011 5.196 -1.004 -0.281 -1.650 0.356 0.150
-1.392 0.866 -1.004 2.684 -0.218 0.356 -0.618 0.055
-1.894 1.299 -0.281 -0.218 4.699 0.149 0.055 -1.457
0.558 -0.357 -1.650 0.356 0.149 0.552 -0.118 -0.063
0.431 -0.214 0.356 -0.618 0.055 -0.118 0.167 -0.005
0.747 -0.466 0.150 0.055 -1.457 -0.063 -0.005 0.479
total augmentation occupancy for first ion, spin component: 2
0.574 -0.366 0.017 -0.050 0.008 -0.015 -0.018 -0.009
-0.366 0.302 0.077 0.258 0.072 -0.001 -0.009 -0.003
0.017 0.077 0.173 0.164 0.067 -0.046 0.000 -0.005
-0.050 0.258 0.164 0.542 0.152 -0.002 -0.051 -0.004
0.008 0.072 0.067 0.152 0.152 -0.005 -0.002 -0.041
-0.015 -0.001 -0.046 -0.002 -0.005 0.016 -0.004 0.000
-0.018 -0.009 0.000 -0.051 -0.002 -0.004 0.009 -0.002
-0.009 -0.003 -0.005 -0.004 -0.041 0.000 -0.002 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.08810 1778.65247 255.42967 228.65960 -439.32888 -229.55487
Hartree 1721.95313 2191.59634 1094.25442 135.41488 -334.16159 -189.89669
E(xc) -214.43609 -213.29861 -214.26363 0.63618 -0.21182 0.03625
Local -3356.91643 -4515.02626 -1939.65701 -358.97183 767.20098 420.00500
n-local -84.71620 -84.85864 -94.72540 -1.30665 -3.21022 -2.37615
augment 12.77158 12.36740 16.38669 0.25402 0.63690 0.28762
Kinetic 846.42030 826.45135 878.76793 -4.05432 9.78679 1.11709
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8914596 -3.1718028 -2.8631811 0.6318845 0.7121584 -0.3817351
in kB -0.3860526 -0.4234825 -0.3822770 0.0843659 0.0950837 -0.0509673
external PRESSURE = -0.3972707 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.126E+03 -.373E+02 -.665E+02 0.125E+03 0.386E+02 0.653E+02 0.653E+00 -.118E+01 0.123E+01 -.165E-01 -.149E-01 -.578E-02
-.817E+02 0.475E+02 0.977E+02 0.824E+02 -.507E+02 -.969E+02 -.461E+00 0.374E+01 -.298E+00 -.434E-02 -.538E-02 -.150E-01
-.115E+03 -.145E+03 0.375E+00 0.115E+03 0.145E+03 -.357E+00 -.132E+00 -.116E+01 -.474E+00 0.282E-02 0.480E-02 -.851E-02
0.951E+02 0.149E+03 -.860E+02 -.101E+03 -.153E+03 0.887E+02 0.561E+01 0.350E+01 -.273E+01 -.125E-01 -.205E-01 0.135E-02
-.526E+02 -.112E+03 0.126E+02 0.539E+02 0.116E+03 -.130E+02 -.104E+01 -.452E+01 0.213E+00 -.126E-01 -.129E-01 -.150E-01
0.119E+03 -.164E+03 -.870E+01 -.122E+03 0.170E+03 0.898E+01 0.301E+01 -.664E+01 -.131E+00 -.273E-01 0.998E-02 -.169E-02
0.773E+00 0.521E+01 0.777E+02 -.261E+01 -.595E+01 -.838E+02 0.150E+01 0.433E+00 0.560E+01 -.197E-02 -.184E-02 -.348E-02
-.182E+02 -.596E+02 0.407E+02 0.188E+02 0.638E+02 -.444E+02 -.183E+00 -.423E+01 0.379E+01 -.413E-04 0.172E-02 -.221E-02
-.429E+02 -.275E+02 -.524E+02 0.450E+02 0.285E+02 0.580E+02 -.231E+01 -.640E+00 -.532E+01 0.968E-03 0.208E-02 -.675E-03
-.780E+01 0.744E+02 -.322E+02 0.942E+01 -.795E+02 0.342E+02 -.150E+01 0.512E+01 -.204E+01 -.157E-02 -.267E-02 -.310E-03
0.316E+02 -.801E+01 -.687E+02 -.335E+02 0.111E+02 0.731E+02 0.182E+01 -.315E+01 -.430E+01 -.276E-02 -.332E-02 0.383E-03
0.606E+02 0.351E+02 0.314E+02 -.647E+02 -.356E+02 -.350E+02 0.428E+01 0.515E+00 0.366E+01 -.196E-02 -.268E-02 -.810E-03
-.591E+02 0.923E+01 0.148E+01 0.636E+02 -.107E+02 -.151E+01 -.471E+01 0.157E+01 0.138E-01 -.278E-02 0.245E-03 0.702E-03
0.556E+01 -.365E+02 0.540E+02 -.619E+01 0.389E+02 -.586E+02 0.655E+00 -.238E+01 0.469E+01 -.182E-02 -.159E-02 0.206E-02
0.291E+01 -.471E+02 -.451E+02 -.336E+01 0.506E+02 0.494E+02 0.395E+00 -.344E+01 -.421E+01 0.304E-03 -.156E-02 -.233E-02
0.796E+02 -.137E+02 0.259E+01 -.857E+02 0.132E+02 -.286E+01 0.579E+01 0.600E+00 0.282E+00 -.254E-02 0.173E-02 -.382E-03
0.292E+01 -.503E+02 -.615E+02 -.154E+01 0.530E+02 0.665E+02 -.145E+01 -.233E+01 -.500E+01 -.626E-02 0.196E-02 -.800E-03
0.374E+01 -.587E+02 0.488E+02 -.190E+01 0.620E+02 -.531E+02 -.173E+01 -.322E+01 0.432E+01 -.649E-02 0.145E-02 0.298E-03
-.193E+03 0.160E+03 0.293E+02 0.222E+03 -.178E+03 -.418E+02 -.295E+02 0.174E+02 0.125E+02 -.156E-01 -.143E-01 -.920E-02
0.131E+03 0.162E+03 -.174E+02 -.154E+03 -.197E+03 0.211E+02 0.230E+02 0.351E+02 -.369E+01 0.369E-02 0.243E-02 0.713E-03
0.143E+03 0.544E+02 0.276E+02 -.159E+03 -.814E+02 -.340E+02 0.163E+02 0.272E+02 0.642E+01 -.302E-01 -.137E-01 0.356E-02
-----------------------------------------------------------------------------------------------
-.199E+02 -.622E+02 -.144E+02 0.568E-13 -.142E-13 -.426E-13 0.200E+02 0.623E+02 0.145E+02 -.139E+00 -.690E-01 -.571E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.00244 10.00650 10.59679 0.002950 0.147552 0.015671
6.86454 10.95916 9.25241 0.226397 0.532782 0.493003
7.36833 12.15571 9.62560 0.144214 -0.550129 -0.465572
4.88543 7.74107 11.36804 0.138329 0.102835 0.006986
24.51403 10.18971 9.70895 0.201900 -0.391661 -0.229431
3.85751 11.73517 10.39105 0.291195 -0.631114 0.140920
6.57307 10.87392 8.21444 -0.338284 -0.301541 -0.480566
7.41984 12.97497 8.89979 0.378639 0.001061 0.122156
7.78147 12.29087 10.62264 -0.230137 0.370797 0.254204
5.18165 6.75707 11.75546 0.114621 0.023796 -0.113949
4.54074 8.36511 12.20761 -0.075879 -0.093757 0.041442
4.05646 7.63725 10.64915 0.124463 -0.024251 0.019713
25.58837 9.83824 9.70591 -0.181788 0.114731 -0.012884
24.38271 10.70180 8.72689 0.024237 0.056487 0.094341
24.43750 10.89425 10.55846 -0.050957 0.129443 0.098401
2.77351 11.62358 10.33851 -0.234736 0.039815 0.010017
4.14070 12.18644 11.34980 -0.077325 0.292558 0.023959
4.20109 12.35597 9.55152 0.105438 0.015465 -0.007864
6.03657 8.36305 10.73156 -0.275912 -0.160516 -0.089753
23.75554 9.06404 9.83245 0.007818 0.088552 0.028431
4.41201 10.40222 10.33396 -0.295183 0.237095 0.050776
-----------------------------------------------------------------------------------
total drift: 0.012349 0.004180 0.028224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.3158853978 eV
energy without entropy= -111.2974547452 energy(sigma->0) = -111.30974185
d Force = 0.2941179E-01[ 0.559E-02, 0.532E-01] d Energy = 0.2892153E-01 0.490E-03
d Force = 0.2623406E+01[ 0.272E+01, 0.252E+01] d Ewald = 0.2623449E+01-0.429E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3273196E-01 (-0.4376328E+00)
number of electron 53.9999985 magnetization 1.7576072
augmentation part 2.3844105 magnetization 0.2304844
free energy = -0.111348626782E+03 energy without entropy= -0.111323941962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2660052E-02 (-0.1050183E-01)
number of electron 53.9999987 magnetization 1.7594450
augmentation part 2.3754758 magnetization 0.1205049
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3600
0.3600
free energy = -0.111351286835E+03 energy without entropy= -0.111342253501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1992505E-02 (-0.8724528E-03)
number of electron 53.9999986 magnetization 1.7600311
augmentation part 2.3802727 magnetization 0.1653582
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
0.9705 0.4948
free energy = -0.111353279339E+03 energy without entropy= -0.111336018350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1712959E-02 (-0.4996578E-03)
number of electron 53.9999985 magnetization 1.7566415
augmentation part 2.3901302 magnetization 0.2853985
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7169
1.2051 0.4728 0.4728
free energy = -0.111354992298E+03 energy without entropy= -0.111324627291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3280271E-02 (-0.3689280E-03)
number of electron 53.9999987 magnetization 1.7564719
augmentation part 2.3759183 magnetization 0.1190330
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
1.7581 1.1163 0.3807 0.3807
free energy = -0.111351712027E+03 energy without entropy= -0.111340694372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1911950E-02 (-0.2612234E-03)
number of electron 53.9999986 magnetization 1.7563960
augmentation part 2.3785829 magnetization 0.1411850
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
1.9122 1.9122 0.8283 0.3883 0.3883
free energy = -0.111353623977E+03 energy without entropy= -0.111339350065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3949647E-03 (-0.1233299E-03)
number of electron 53.9999986 magnetization 1.7557916
augmentation part 2.3834870 magnetization 0.2002719
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9833
1.6176 1.6176 1.1008 0.7911 0.3864 0.3864
free energy = -0.111354018941E+03 energy without entropy= -0.111332404456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1079514E-02 (-0.1460613E-03)
number of electron 53.9999986 magnetization 1.7559606
augmentation part 2.3817110 magnetization 0.1796109
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
2.0544 1.3958 1.3958 0.9861 0.3858 0.3858 0.6657
free energy = -0.111355098455E+03 energy without entropy= -0.111336019143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1168218E-03 (-0.4480712E-04)
number of electron 53.9999986 magnetization 1.7559686
augmentation part 2.3816946 magnetization 0.1783716
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
2.0108 2.0108 2.2419 0.3859 0.3859 0.9509 0.7620 0.6787
free energy = -0.111355215277E+03 energy without entropy= -0.111336218758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 10) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1508259E-03 (-0.1234501E-03)
number of electron 53.9999986 magnetization 1.7555773
augmentation part 2.3817251 magnetization 0.1787807
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
2.2500 2.2500 2.3451 0.9902 0.9902 0.3860 0.3860 0.6721 0.6721
free energy = -0.111355064451E+03 energy without entropy= -0.111335960786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 11) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2158034E-03 (-0.4484645E-04)
number of electron 53.9999986 magnetization 1.7551226
augmentation part 2.3815974 magnetization 0.1780186
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
2.2987 2.2987 2.3932 1.1822 1.1822 0.3860 0.3860 0.7619 0.7619 0.6249
free energy = -0.111355280254E+03 energy without entropy= -0.111336260881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2702101E-03 (-0.8734510E-05)
number of electron 53.9999986 magnetization 1.7546284
augmentation part 2.3817498 magnetization 0.1789331
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
2.2886 2.2886 2.4458 1.5041 1.2156 0.3860 0.3860 0.8662 0.8662 0.7050
0.6272
free energy = -0.111355550464E+03 energy without entropy= -0.111336343121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1995615E-03 (-0.5340064E-06)
number of electron 53.9999986 magnetization 1.7541592
augmentation part 2.3817995 magnetization 0.1786838
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2525
2.2886 2.2886 2.5246 1.8940 1.2588 0.3860 0.3860 1.0128 0.8631 0.7526
0.7526 0.6220
free energy = -0.111355750026E+03 energy without entropy= -0.111336507351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9802753E-04 (-0.3495309E-06)
number of electron 53.9999986 magnetization 1.7537046
augmentation part 2.3817805 magnetization 0.1777494
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
2.2901 2.2901 2.6498 1.9532 1.4441 0.3860 0.3860 1.0876 0.9158 0.9158
0.7333 0.6190 0.6796
free energy = -0.111355848054E+03 energy without entropy= -0.111336662326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8295412E-04 (-0.1584880E-06)
number of electron 53.9999986 magnetization 1.7530400
augmentation part 2.3817542 magnetization 0.1768272
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
2.2932 2.2932 2.8328 2.0147 2.0147 1.3315 0.3860 0.3860 0.9649 0.9649
0.7840 0.7840 0.6262 0.6447
free energy = -0.111355931008E+03 energy without entropy= -0.111336775756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1010837E-03 (-0.3361883E-06)
number of electron 53.9999986 magnetization 1.7526808
augmentation part 2.3817575 magnetization 0.1766346
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3258
3.2482 2.2925 2.2925 2.4780 1.6244 1.5782 0.3860 0.3860 0.9839 0.9839
0.8383 0.8383 0.6245 0.6660 0.6660
free energy = -0.111356032091E+03 energy without entropy= -0.111336856674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 17) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4594328E-04 (-0.1111277E-06)
number of electron 53.9999986 magnetization 1.7521332
augmentation part 2.3817580 magnetization 0.1759925
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
4.0273 2.2929 2.2929 2.5454 1.8906 1.5200 0.3860 0.3860 1.0948 1.0948
1.0305 0.8102 0.8102 0.6271 0.6486 0.6486
free energy = -0.111356078035E+03 energy without entropy= -0.111336913774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 18) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5792141E-04 (-0.1704155E-06)
number of electron 53.9999986 magnetization 1.7519345
augmentation part 2.3817691 magnetization 0.1757218
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
5.7627 2.2927 2.2927 2.5723 2.0873 1.5757 0.3860 0.3860 1.2434 1.0645
1.0645 0.8243 0.8243 0.7511 0.6268 0.6319 0.6319
free energy = -0.111356135956E+03 energy without entropy= -0.111336979804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1760705E-04 (-0.6242627E-07)
number of electron 53.9999986 magnetization 1.7518015
augmentation part 2.3817702 magnetization 0.1755846
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
6.0833 2.2927 2.2927 2.6037 2.1247 1.5796 1.1329 1.1329 1.2000 0.3860
0.3860 0.8805 0.8805 0.7577 0.7577 0.6373 0.6202 0.5797
free energy = -0.111356153563E+03 energy without entropy= -0.111336997024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1095118E-04 (-0.2002954E-07)
number of electron 53.9999986 magnetization 1.7516001
augmentation part 2.3817733 magnetization 0.1754881
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
6.8474 2.2929 2.2929 2.6706 2.2571 1.6708 1.2992 1.2992 1.3001 0.3860
0.3860 0.9754 0.9754 0.7841 0.7841 0.6641 0.6515 0.6028 0.6028
free energy = -0.111356164514E+03 energy without entropy= -0.111336995514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1429887E-04 (-0.1977939E-07)
number of electron 53.9999986 magnetization 1.7514757
augmentation part 2.3817695 magnetization 0.1753472
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
7.3824 2.2929 2.2929 2.7690 2.4707 1.6799 1.6799 1.1586 1.1586 0.3860
0.3860 1.0223 1.0223 0.8599 0.8599 0.7456 0.7005 0.6246 0.6246 0.5626
free energy = -0.111356178813E+03 energy without entropy= -0.111337011685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7674705E-05 (-0.7080952E-08)
number of electron 53.9999986 magnetization 1.7514757
augmentation part 2.3817695 magnetization 0.1753472
free energy = -0.111356186488E+03 energy without entropy= -0.111337021706E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3824 2 -59.1580 3 -59.4161 4 -60.0205 5 -59.3015
6 -60.0992 7 -42.5767 8 -42.5999 9 -42.5593 10 -42.2791
11 -42.3116 12 -42.2016 13 -42.1672 14 -41.5724 15 -41.5324
16 -42.4055 17 -42.4170 18 -42.3712 19 -81.0938 20 -79.7180
21 -81.0396
E-fermi : -4.5684 XC(G=0): -0.2742 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9534 1.00000
2 -25.4073 1.00000
3 -24.4492 1.00000
4 -19.5566 1.00000
5 -17.4557 1.00000
6 -17.1744 1.00000
7 -15.7424 1.00000
8 -14.6426 1.00000
9 -13.3624 1.00000
10 -12.1476 1.00000
11 -12.0970 1.00000
12 -11.4844 1.00000
13 -11.4071 1.00000
14 -11.1372 1.00000
15 -10.8144 1.00000
16 -10.7486 1.00000
17 -10.4303 1.00000
18 -10.3170 1.00000
19 -9.5463 1.00000
20 -9.2269 1.00000
21 -8.2692 1.00000
22 -7.9565 1.00000
23 -7.6608 1.00000
24 -7.4023 1.00000
25 -7.2505 1.00000
26 -6.4703 1.00000
27 -5.4372 1.00000
28 -4.6703 0.87534
29 -2.0762 -0.00000
30 -0.7378 -0.00000
31 -0.5929 -0.00000
32 -0.4037 -0.00000
33 -0.2519 -0.00000
34 -0.1938 -0.00000
35 -0.0870 -0.00000
36 0.0988 -0.00000
37 0.1181 -0.00000
38 0.1834 -0.00000
39 0.2528 -0.00000
40 0.2984 -0.00000
41 0.3056 -0.00000
42 0.3767 -0.00000
43 0.4169 -0.00000
44 0.4275 -0.00000
45 0.4535 -0.00000
46 0.5003 -0.00000
47 0.5280 -0.00000
48 0.5425 -0.00000
49 0.5508 -0.00000
50 0.5693 -0.00000
51 0.6105 -0.00000
52 0.6273 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8637 1.00000
2 -25.3190 1.00000
3 -23.5490 1.00000
4 -19.5142 1.00000
5 -17.4308 1.00000
6 -17.1531 1.00000
7 -15.4133 1.00000
8 -14.5732 1.00000
9 -13.2474 1.00000
10 -12.0957 1.00000
11 -12.0269 1.00000
12 -11.4259 1.00000
13 -11.3826 1.00000
14 -11.0986 1.00000
15 -10.8005 1.00000
16 -10.3370 1.00000
17 -10.2617 1.00000
18 -10.0957 1.00000
19 -9.1145 1.00000
20 -9.0918 1.00000
21 -8.1341 1.00000
22 -7.8445 1.00000
23 -7.5219 1.00000
24 -7.3316 1.00000
25 -7.1926 1.00000
26 -5.0250 1.00289
27 -4.4654 0.12177
28 -3.1132 -0.00000
29 -2.0313 -0.00000
30 -0.6545 -0.00000
31 -0.4886 -0.00000
32 -0.2928 -0.00000
33 -0.1685 -0.00000
34 -0.0557 -0.00000
35 0.0189 -0.00000
36 0.2013 -0.00000
37 0.2324 -0.00000
38 0.2988 -0.00000
39 0.3443 -0.00000
40 0.3849 -0.00000
41 0.3964 -0.00000
42 0.4466 -0.00000
43 0.4951 -0.00000
44 0.5003 -0.00000
45 0.5515 -0.00000
46 0.5859 -0.00000
47 0.6158 -0.00000
48 0.6210 -0.00000
49 0.6309 -0.00000
50 0.6659 -0.00000
51 0.6834 -0.00000
52 0.7282 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.738 27.546 -0.003 0.009 0.001 -0.007 0.016 0.001
27.546 38.447 -0.005 0.012 0.001 -0.009 0.022 0.001
-0.003 -0.005 4.378 0.003 -0.000 8.169 0.005 -0.000
0.009 0.012 0.003 4.378 0.003 0.005 8.169 0.005
0.001 0.001 -0.000 0.003 4.377 -0.000 0.005 8.167
-0.007 -0.009 8.169 0.005 -0.000 15.249 0.010 -0.001
0.016 0.022 0.005 8.169 0.005 0.010 15.250 0.009
0.001 0.001 -0.000 0.005 8.167 -0.001 0.009 15.246
pseudopotential strength for first ion, spin component: 2
19.678 27.463 -0.012 -0.010 -0.006 -0.022 -0.019 -0.012
27.463 38.332 -0.016 -0.014 -0.008 -0.030 -0.026 -0.016
-0.012 -0.016 4.356 -0.003 -0.002 8.128 -0.005 -0.003
-0.010 -0.014 -0.003 4.348 -0.002 -0.005 8.112 -0.003
-0.006 -0.008 -0.002 -0.002 4.355 -0.003 -0.003 8.125
-0.022 -0.030 8.128 -0.005 -0.003 15.174 -0.009 -0.006
-0.019 -0.026 -0.005 8.112 -0.003 -0.009 15.144 -0.006
-0.012 -0.016 -0.003 -0.003 8.125 -0.006 -0.006 15.169
total augmentation occupancy for first ion, spin component: 1
9.269 -4.644 -1.521 -1.362 -1.974 0.593 0.421 0.777
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-1.521 1.069 5.305 -0.990 -0.323 -1.691 0.352 0.167
-1.362 0.849 -0.990 2.665 -0.202 0.351 -0.614 0.050
-1.974 1.348 -0.323 -0.202 4.793 0.166 0.050 -1.492
0.593 -0.378 -1.691 0.351 0.166 0.568 -0.116 -0.070
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0.777 -0.484 0.167 0.050 -1.492 -0.070 -0.003 0.492
total augmentation occupancy for first ion, spin component: 2
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0.015 0.077 0.172 0.163 0.066 -0.046 0.001 -0.005
-0.047 0.253 0.163 0.535 0.151 -0.002 -0.050 -0.004
0.007 0.071 0.066 0.151 0.151 -0.005 -0.002 -0.041
-0.014 -0.001 -0.046 -0.002 -0.005 0.016 -0.004 -0.000
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-0.009 -0.004 -0.005 -0.004 -0.041 -0.000 -0.002 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.15881 1784.73554 251.47882 229.71572 -439.07780 -232.77026
Hartree 1722.23712 2192.63959 1094.29629 135.36559 -334.06959 -191.13433
E(xc) -214.49588 -213.34460 -214.30276 0.65195 -0.21073 0.02537
Local -3357.48845 -4520.86649 -1936.76337 -359.56575 767.02583 423.86822
n-local -84.74118 -84.68604 -94.85128 -1.35676 -3.18747 -2.35111
augment 12.80064 12.34823 16.42451 0.25213 0.63144 0.32626
Kinetic 847.09295 826.07534 879.18790 -4.30428 9.75025 1.61582
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4918316 -2.1542769 -3.5857598 0.7585980 0.8619301 -0.4200290
in kB -0.3326963 -0.2876278 -0.4787519 0.1012840 0.1150804 -0.0560801
external PRESSURE = -0.3663587 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.126E+03 -.389E+02 -.659E+02 0.125E+03 0.402E+02 0.648E+02 0.932E+00 -.887E+00 0.109E+01 0.598E-04 0.646E-04 0.164E-04
-.789E+02 0.489E+02 0.976E+02 0.791E+02 -.525E+02 -.971E+02 -.575E+00 0.330E+01 -.638E+00 -.188E-04 0.310E-04 0.735E-04
-.117E+03 -.146E+03 0.148E+01 0.117E+03 0.147E+03 -.123E+01 -.203E-01 -.920E+00 -.186E+00 -.649E-04 -.594E-04 0.197E-04
0.945E+02 0.151E+03 -.862E+02 -.100E+03 -.155E+03 0.891E+02 0.553E+01 0.358E+01 -.276E+01 0.120E-03 0.965E-04 -.620E-04
-.522E+02 -.112E+03 0.129E+02 0.534E+02 0.116E+03 -.133E+02 -.110E+01 -.447E+01 0.416E+00 0.679E-04 0.153E-03 -.228E-04
0.119E+03 -.164E+03 -.846E+01 -.122E+03 0.171E+03 0.871E+01 0.299E+01 -.661E+01 -.146E+00 0.808E-04 0.144E-04 -.312E-05
0.343E+00 0.641E+01 0.769E+02 -.194E+01 -.719E+01 -.823E+02 0.140E+01 0.563E+00 0.537E+01 0.258E-05 0.964E-05 0.164E-04
-.194E+02 -.595E+02 0.403E+02 0.201E+02 0.637E+02 -.439E+02 -.318E+00 -.426E+01 0.372E+01 -.152E-04 -.249E-04 0.104E-04
-.419E+02 -.277E+02 -.526E+02 0.438E+02 0.287E+02 0.579E+02 -.214E+01 -.644E+00 -.525E+01 -.275E-04 -.210E-04 -.155E-04
-.852E+01 0.744E+02 -.318E+02 0.102E+02 -.794E+02 0.337E+02 -.154E+01 0.509E+01 -.200E+01 0.105E-04 -.183E-04 -.291E-05
0.318E+02 -.738E+01 -.688E+02 -.337E+02 0.103E+02 0.731E+02 0.185E+01 -.308E+01 -.430E+01 0.110E-04 0.214E-04 -.243E-05
0.605E+02 0.354E+02 0.312E+02 -.646E+02 -.360E+02 -.347E+02 0.428E+01 0.548E+00 0.361E+01 0.248E-05 -.514E-06 -.119E-04
-.594E+02 0.930E+01 0.122E+01 0.641E+02 -.108E+02 -.122E+01 -.477E+01 0.160E+01 -.207E-01 0.438E-04 0.119E-04 -.301E-05
0.568E+01 -.367E+02 0.541E+02 -.635E+01 0.393E+02 -.589E+02 0.675E+00 -.243E+01 0.475E+01 0.694E-05 0.283E-04 -.279E-04
0.293E+01 -.468E+02 -.450E+02 -.336E+01 0.502E+02 0.491E+02 0.391E+00 -.336E+01 -.415E+01 0.101E-04 0.332E-04 0.185E-04
0.794E+02 -.138E+02 0.287E+01 -.853E+02 0.132E+02 -.314E+01 0.573E+01 0.582E+00 0.307E+00 0.245E-05 0.755E-05 -.991E-06
0.303E+01 -.508E+02 -.610E+02 -.171E+01 0.534E+02 0.659E+02 -.142E+01 -.238E+01 -.494E+01 0.153E-04 -.513E-05 -.611E-05
0.382E+01 -.586E+02 0.487E+02 -.204E+01 0.617E+02 -.529E+02 -.169E+01 -.320E+01 0.428E+01 0.170E-04 0.145E-07 -.303E-05
-.193E+03 0.159E+03 0.302E+02 0.222E+03 -.177E+03 -.430E+02 -.296E+02 0.171E+02 0.127E+02 0.850E-04 0.200E-03 0.116E-04
0.131E+03 0.161E+03 -.177E+02 -.154E+03 -.196E+03 0.216E+02 0.230E+02 0.350E+02 -.387E+01 -.561E-04 -.484E-04 0.768E-05
0.143E+03 0.542E+02 0.260E+02 -.160E+03 -.812E+02 -.321E+02 0.164E+02 0.273E+02 0.615E+01 0.210E-03 0.111E-03 0.375E-04
-----------------------------------------------------------------------------------------------
-.199E+02 -.624E+02 -.141E+02 -.284E-13 -.995E-13 0.711E-14 0.199E+02 0.624E+02 0.141E+02 0.563E-03 0.605E-03 0.500E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.98868 10.01072 10.60021 0.243172 0.388374 -0.004954
6.86575 10.96768 9.25790 -0.285912 -0.334176 -0.195760
7.37413 12.14824 9.61493 0.524515 0.258205 0.072750
4.89268 7.73853 11.36562 -0.012648 0.015411 0.073114
24.51562 10.18935 9.70393 0.080550 -0.332678 0.030144
3.85245 11.73753 10.39539 0.145040 -0.417980 0.099435
6.57758 10.85385 8.20622 -0.192834 -0.216723 -0.024261
7.45093 12.97385 8.89690 0.353619 -0.076444 0.095272
7.76872 12.28809 10.62699 -0.285798 0.354825 0.034025
5.19910 6.75295 11.74710 0.099798 0.087165 -0.130011
4.54070 8.35421 12.21052 -0.047674 -0.120910 0.014777
4.05873 7.62806 10.65063 0.165274 -0.020008 0.042316
25.58457 9.83845 9.70768 -0.052724 0.082499 -0.021699
24.38270 10.70233 8.72808 0.008121 0.104464 -0.016427
24.43856 10.89488 10.55988 -0.039876 0.042877 -0.023129
2.76453 11.62728 10.33830 -0.111400 0.050706 0.035056
4.13261 12.20149 11.35217 -0.096625 0.219966 -0.033929
4.19394 12.36165 9.55260 0.090917 -0.068817 0.060021
6.02907 8.37519 10.72979 -0.188401 -0.329843 -0.125981
23.75701 9.06303 9.83176 0.007816 0.100929 0.011249
4.40543 10.40876 10.34438 -0.404929 0.212159 0.007990
-----------------------------------------------------------------------------------
total drift: 0.007428 0.003085 0.019599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.3561864878 eV
energy without entropy= -111.3370217057 energy(sigma->0) = -111.34979823
d Force = 0.3899666E-01[ 0.206E-01, 0.574E-01] d Energy = 0.4030109E-01-0.130E-02
d Force =-0.2203126E+01[-0.213E+01,-0.227E+01] d Ewald =-0.2202813E+01-0.313E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.040301 1 .order -0.038997 -0.057358 -0.020635
(g-gl).g = 0.161E+00 g.g = 0.161E+00 gl.gl = 0.228E+00
g(Force) = 0.161E+00 g(Stress)= 0.000E+00 ortho = 0.151E-01
gamma = 0.70562
trial = 0.33366
opt step = 0.47734 (harmonic = 0.52115) maximal distance =0.04448512
next E = -111.360733 (d E = -0.04485)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4195570E-02 (-0.8120580E-01)
number of electron 53.9999987 magnetization 1.7495672
augmentation part 2.3847859 magnetization 0.1962517
free energy = -0.111360374383E+03 energy without entropy= -0.111338568276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3489481E-03 (-0.1959564E-02)
number of electron 53.9999988 magnetization 1.7504307
augmentation part 2.3807368 magnetization 0.1487646
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3626
0.3626
free energy = -0.111360723331E+03 energy without entropy= -0.111345381765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3617836E-03 (-0.1647604E-03)
number of electron 53.9999988 magnetization 1.7506851
augmentation part 2.3830375 magnetization 0.1703098
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
0.9476 0.4800
free energy = -0.111361085115E+03 energy without entropy= -0.111342299198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2750042E-03 (-0.8749077E-04)
number of electron 53.9999987 magnetization 1.7492861
augmentation part 2.3863195 magnetization 0.2091702
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7334
1.1405 0.5299 0.5299
free energy = -0.111361360119E+03 energy without entropy= -0.111338075914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5084477E-03 (-0.7252351E-04)
number of electron 53.9999988 magnetization 1.7496542
augmentation part 2.3804177 magnetization 0.1409388
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
1.4668 1.3881 0.3900 0.3900
free energy = -0.111360851671E+03 energy without entropy= -0.111345866653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6895352E-04 (-0.5674830E-04)
number of electron 53.9999988 magnetization 1.7497756
augmentation part 2.3825756 magnetization 0.1629958
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
1.9680 1.9680 0.8588 0.3994 0.3994
free energy = -0.111360920625E+03 energy without entropy= -0.111343045650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1850828E-03 (-0.2973396E-04)
number of electron 53.9999987 magnetization 1.7495072
augmentation part 2.3846562 magnetization 0.1886762
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9966
1.6564 1.6564 1.0973 0.7739 0.3978 0.3978
free energy = -0.111361105708E+03 energy without entropy= -0.111340136345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2362309E-03 (-0.3110514E-04)
number of electron 53.9999987 magnetization 1.7495947
augmentation part 2.3835218 magnetization 0.1747339
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
2.0310 1.4947 1.4947 0.9990 0.6696 0.3969 0.3969
free energy = -0.111361341938E+03 energy without entropy= -0.111342064517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5025481E-04 (-0.1302670E-04)
number of electron 53.9999987 magnetization 1.7496008
augmentation part 2.3835694 magnetization 0.1746971
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
2.0060 2.0060 2.2269 0.3970 0.3970 0.9493 0.7092 0.7092
free energy = -0.111361392193E+03 energy without entropy= -0.111342081920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2918277E-04 (-0.2399833E-04)
number of electron 53.9999987 magnetization 1.7494893
augmentation part 2.3836103 magnetization 0.1755490
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2230
2.2498 2.2498 2.3422 1.0103 1.0103 0.3971 0.3971 0.6754 0.6754
free energy = -0.111361363010E+03 energy without entropy= -0.111341937682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3711274E-04 (-0.1107123E-04)
number of electron 53.9999987 magnetization 1.7493916
augmentation part 2.3835594 magnetization 0.1753797
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.3022 2.3022 2.3854 1.1773 1.1773 0.3971 0.3971 0.7676 0.7676 0.6230
free energy = -0.111361400123E+03 energy without entropy= -0.111342008093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5806351E-04 (-0.1739817E-05)
number of electron 53.9999987 magnetization 1.7493068
augmentation part 2.3835758 magnetization 0.1752019
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
2.2925 2.2925 2.4305 1.3173 1.3173 0.3971 0.3971 0.8795 0.8795 0.6915
0.6310
free energy = -0.111361458187E+03 energy without entropy= -0.111342069152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 13) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3415394E-04 (-0.1696515E-06)
number of electron 53.9999987 magnetization 1.7492151
augmentation part 2.3835961 magnetization 0.1751570
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
2.2922 2.2922 2.4835 1.5533 1.4760 0.3971 0.3971 0.8977 0.8977 0.8573
0.6913 0.6244
free energy = -0.111361492341E+03 energy without entropy= -0.111342093686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1078560E-04 (-0.2336658E-07)
number of electron 53.9999987 magnetization 1.7491205
augmentation part 2.3835959 magnetization 0.1750167
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
2.2947 2.2947 2.5830 1.7869 1.6090 0.3971 0.3971 1.0091 0.9582 0.9582
0.7984 0.6496 0.6216
free energy = -0.111361503126E+03 energy without entropy= -0.111342110210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9968821E-05 (-0.1939854E-07)
number of electron 53.9999987 magnetization 1.7491205
augmentation part 2.3835959 magnetization 0.1750167
free energy = -0.111361513095E+03 energy without entropy= -0.111342125779E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3850 2 -59.1578 3 -59.4062 4 -60.0337 5 -59.2909
6 -60.1104 7 -42.5211 8 -42.5930 9 -42.5159 10 -42.2782
11 -42.3118 12 -42.2021 13 -42.1743 14 -41.5733 15 -41.5138
16 -42.3921 17 -42.4099 18 -42.3595 19 -81.1170 20 -79.7074
21 -81.0629
E-fermi : -4.5603 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 -25.9943 1.00000
2 -25.4461 1.00000
3 -24.4360 1.00000
4 -19.5781 1.00000
5 -17.4662 1.00000
6 -17.1827 1.00000
7 -15.7391 1.00000
8 -14.6165 1.00000
9 -13.3724 1.00000
10 -12.1768 1.00000
11 -12.0962 1.00000
12 -11.4948 1.00000
13 -11.4227 1.00000
14 -11.1481 1.00000
15 -10.8266 1.00000
16 -10.7458 1.00000
17 -10.4194 1.00000
18 -10.3331 1.00000
19 -9.5355 1.00000
20 -9.2013 1.00000
21 -8.2736 1.00000
22 -7.9673 1.00000
23 -7.6717 1.00000
24 -7.4104 1.00000
25 -7.2741 1.00000
26 -6.4627 1.00000
27 -5.4287 1.00000
28 -4.6618 0.87423
29 -2.0390 -0.00000
30 -0.7364 -0.00000
31 -0.5919 -0.00000
32 -0.4070 -0.00000
33 -0.2490 -0.00000
34 -0.1891 -0.00000
35 -0.0865 -0.00000
36 0.1064 -0.00000
37 0.1175 -0.00000
38 0.1867 -0.00000
39 0.2535 -0.00000
40 0.2990 -0.00000
41 0.3073 -0.00000
42 0.3797 -0.00000
43 0.4137 -0.00000
44 0.4258 -0.00000
45 0.4507 -0.00000
46 0.5049 -0.00000
47 0.5225 -0.00000
48 0.5433 -0.00000
49 0.5551 -0.00000
50 0.5702 -0.00000
51 0.6122 -0.00000
52 0.6216 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9052 1.00000
2 -25.3585 1.00000
3 -23.5362 1.00000
4 -19.5358 1.00000
5 -17.4410 1.00000
6 -17.1616 1.00000
7 -15.4102 1.00000
8 -14.5463 1.00000
9 -13.2604 1.00000
10 -12.1252 1.00000
11 -12.0252 1.00000
12 -11.4371 1.00000
13 -11.3966 1.00000
14 -11.1094 1.00000
15 -10.8127 1.00000
16 -10.3281 1.00000
17 -10.2751 1.00000
18 -10.0945 1.00000
19 -9.1041 1.00000
20 -9.0666 1.00000
21 -8.1415 1.00000
22 -7.8555 1.00000
23 -7.5349 1.00000
24 -7.3412 1.00000
25 -7.2145 1.00000
26 -5.0167 1.00290
27 -4.4577 0.12287
28 -3.1056 -0.00000
29 -1.9936 -0.00000
30 -0.6555 -0.00000
31 -0.4896 -0.00000
32 -0.2963 -0.00000
33 -0.1659 -0.00000
34 -0.0564 -0.00000
35 0.0148 -0.00000
36 0.1950 -0.00000
37 0.2287 -0.00000
38 0.2983 -0.00000
39 0.3406 -0.00000
40 0.3803 -0.00000
41 0.3999 -0.00000
42 0.4390 -0.00000
43 0.4892 -0.00000
44 0.4983 -0.00000
45 0.5386 -0.00000
46 0.5879 -0.00000
47 0.6083 -0.00000
48 0.6157 -0.00000
49 0.6250 -0.00000
50 0.6621 -0.00000
51 0.6801 -0.00000
52 0.7163 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.739 27.548 -0.004 0.009 0.000 -0.007 0.016 0.000
27.548 38.449 -0.005 0.012 0.000 -0.010 0.022 0.001
-0.004 -0.005 4.379 0.003 -0.000 8.169 0.005 -0.000
0.009 0.012 0.003 4.379 0.003 0.005 8.169 0.005
0.000 0.000 -0.000 0.003 4.378 -0.000 0.005 8.167
-0.007 -0.010 8.169 0.005 -0.000 15.251 0.010 -0.001
0.016 0.022 0.005 8.169 0.005 0.010 15.251 0.009
0.000 0.001 -0.000 0.005 8.167 -0.001 0.009 15.247
pseudopotential strength for first ion, spin component: 2
19.680 27.465 -0.012 -0.010 -0.006 -0.022 -0.019 -0.012
27.465 38.335 -0.016 -0.014 -0.009 -0.031 -0.026 -0.017
-0.012 -0.016 4.357 -0.003 -0.002 8.129 -0.005 -0.003
-0.010 -0.014 -0.003 4.348 -0.002 -0.005 8.112 -0.003
-0.006 -0.009 -0.002 -0.002 4.356 -0.003 -0.003 8.126
-0.022 -0.031 8.129 -0.005 -0.003 15.175 -0.009 -0.006
-0.019 -0.026 -0.005 8.112 -0.003 -0.009 15.145 -0.006
-0.012 -0.017 -0.003 -0.003 8.126 -0.006 -0.006 15.171
total augmentation occupancy for first ion, spin component: 1
9.339 -4.687 -1.560 -1.350 -2.009 0.608 0.416 0.791
-4.687 2.657 1.093 0.842 1.369 -0.387 -0.207 -0.492
-1.560 1.093 5.353 -0.984 -0.342 -1.709 0.350 0.175
-1.350 0.842 -0.984 2.657 -0.196 0.349 -0.612 0.048
-2.009 1.369 -0.342 -0.196 4.834 0.174 0.048 -1.508
0.608 -0.387 -1.709 0.349 0.174 0.575 -0.116 -0.073
0.416 -0.207 0.350 -0.612 0.048 -0.116 0.165 -0.003
0.791 -0.492 0.175 0.048 -1.508 -0.073 -0.003 0.498
total augmentation occupancy for first ion, spin component: 2
0.570 -0.364 0.015 -0.046 0.007 -0.014 -0.020 -0.008
-0.364 0.300 0.077 0.251 0.071 -0.001 -0.007 -0.004
0.015 0.077 0.172 0.162 0.066 -0.046 0.001 -0.005
-0.046 0.251 0.162 0.532 0.150 -0.002 -0.049 -0.005
0.007 0.071 0.066 0.150 0.151 -0.005 -0.002 -0.041
-0.014 -0.001 -0.046 -0.002 -0.005 0.016 -0.004 -0.000
-0.020 -0.007 0.001 -0.049 -0.002 -0.004 0.009 -0.002
-0.008 -0.004 -0.005 -0.005 -0.041 -0.000 -0.002 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.21484 1787.35086 249.71206 230.12775 -438.99082 -234.14404
Hartree 1722.34202 2193.06929 1094.32231 135.33618 -334.05448 -191.62263
E(xc) -214.51988 -213.36326 -214.31827 0.65890 -0.21180 0.02246
Local -3357.73772 -4523.33838 -1935.48553 -359.77509 767.03381 425.40696
n-local -84.74951 -84.59511 -94.89669 -1.38246 -3.15878 -2.36435
augment 12.81234 12.33776 16.43987 0.25239 0.62141 0.35457
Kinetic 847.37743 825.89272 879.37498 -4.40108 9.67160 1.92840
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3163390 -1.7019721 -3.9071233 0.8165862 0.9109415 -0.4186302
in kB -0.3092655 -0.2272384 -0.5216587 0.1090263 0.1216241 -0.0558933
external PRESSURE = -0.3527209 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.126E+03 -.396E+02 -.656E+02 0.125E+03 0.408E+02 0.645E+02 0.106E+01 -.759E+00 0.102E+01 -.211E-03 -.112E-02 -.287E-03
-.776E+02 0.495E+02 0.975E+02 0.777E+02 -.533E+02 -.972E+02 -.624E+00 0.310E+01 -.787E+00 -.960E-04 -.777E-03 -.193E-03
-.118E+03 -.147E+03 0.198E+01 0.118E+03 0.148E+03 -.162E+01 0.312E-01 -.807E+00 -.542E-01 -.199E-04 -.358E-03 -.203E-03
0.943E+02 0.152E+03 -.863E+02 -.998E+02 -.156E+03 0.892E+02 0.550E+01 0.362E+01 -.278E+01 0.775E-04 -.774E-03 -.343E-03
-.520E+02 -.112E+03 0.130E+02 0.532E+02 0.116E+03 -.134E+02 -.112E+01 -.444E+01 0.509E+00 -.265E-03 -.424E-03 -.817E-04
0.119E+03 -.165E+03 -.835E+01 -.122E+03 0.171E+03 0.859E+01 0.299E+01 -.660E+01 -.151E+00 -.302E-03 -.457E-03 -.132E-03
0.159E+00 0.690E+01 0.766E+02 -.165E+01 -.769E+01 -.817E+02 0.136E+01 0.614E+00 0.527E+01 -.211E-04 -.233E-03 -.262E-04
-.200E+02 -.595E+02 0.401E+02 0.207E+02 0.636E+02 -.437E+02 -.375E+00 -.427E+01 0.368E+01 0.382E-04 -.648E-04 -.208E-04
-.415E+02 -.278E+02 -.527E+02 0.433E+02 0.288E+02 0.579E+02 -.207E+01 -.645E+00 -.522E+01 -.156E-04 -.729E-04 -.952E-04
-.882E+01 0.744E+02 -.316E+02 0.105E+02 -.794E+02 0.334E+02 -.155E+01 0.508E+01 -.198E+01 0.611E-04 -.806E-04 -.113E-03
0.318E+02 -.711E+01 -.688E+02 -.337E+02 0.100E+02 0.731E+02 0.186E+01 -.305E+01 -.430E+01 0.198E-04 -.221E-03 -.110E-03
0.605E+02 0.356E+02 0.311E+02 -.646E+02 -.362E+02 -.346E+02 0.428E+01 0.563E+00 0.359E+01 0.782E-04 -.136E-03 -.616E-04
-.595E+02 0.933E+01 0.110E+01 0.643E+02 -.109E+02 -.109E+01 -.480E+01 0.161E+01 -.355E-01 -.618E-04 -.376E-04 -.215E-04
0.574E+01 -.368E+02 0.541E+02 -.642E+01 0.394E+02 -.590E+02 0.684E+00 -.245E+01 0.477E+01 -.195E-04 -.634E-04 0.229E-04
0.294E+01 -.467E+02 -.450E+02 -.336E+01 0.500E+02 0.490E+02 0.388E+00 -.333E+01 -.413E+01 -.244E-04 -.749E-04 -.600E-04
0.793E+02 -.138E+02 0.299E+01 -.851E+02 0.132E+02 -.326E+01 0.570E+01 0.574E+00 0.317E+00 -.411E-04 -.111E-03 -.307E-04
0.309E+01 -.510E+02 -.608E+02 -.178E+01 0.535E+02 0.657E+02 -.141E+01 -.240E+01 -.491E+01 -.903E-04 -.731E-04 -.369E-04
0.386E+01 -.586E+02 0.487E+02 -.210E+01 0.616E+02 -.529E+02 -.167E+01 -.319E+01 0.426E+01 -.860E-04 -.105E-03 0.228E-05
-.193E+03 0.159E+03 0.306E+02 0.222E+03 -.176E+03 -.435E+02 -.296E+02 0.169E+02 0.127E+02 -.181E-04 -.203E-02 -.493E-03
0.131E+03 0.161E+03 -.179E+02 -.154E+03 -.196E+03 0.218E+02 0.229E+02 0.350E+02 -.394E+01 -.796E-04 0.352E-04 -.122E-03
0.143E+03 0.541E+02 0.252E+02 -.160E+03 -.812E+02 -.313E+02 0.164E+02 0.273E+02 0.604E+01 -.429E-03 -.145E-02 -.513E-03
-----------------------------------------------------------------------------------------------
-.199E+02 -.624E+02 -.139E+02 -.199E-12 -.156E-12 0.426E-13 0.199E+02 0.624E+02 0.139E+02 -.151E-02 -.862E-02 -.292E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.98275 10.01254 10.60168 0.350161 0.493603 -0.012923
6.86627 10.97134 9.26026 -0.516658 -0.735390 -0.491618
7.37663 12.14503 9.61034 0.699441 0.633145 0.309897
4.89580 7.73743 11.36457 -0.078125 -0.024073 0.100648
24.51631 10.18920 9.70176 0.027229 -0.309751 0.133829
3.85027 11.73854 10.39726 0.080166 -0.325325 0.082903
6.57952 10.84521 8.20269 -0.134311 -0.174664 0.165268
7.46432 12.97336 8.89565 0.341667 -0.114260 0.087623
7.76323 12.28689 10.62887 -0.306833 0.348672 -0.062175
5.20661 6.75117 11.74351 0.092829 0.115603 -0.137183
4.54069 8.34952 12.21177 -0.034800 -0.132603 0.002056
4.05971 7.62411 10.65126 0.183735 -0.017786 0.052036
25.58294 9.83854 9.70845 0.003789 0.068693 -0.022394
24.38269 10.70256 8.72860 0.000050 0.128700 -0.064779
24.43902 10.89514 10.56050 -0.034298 0.004571 -0.073082
2.76067 11.62887 10.33820 -0.059216 0.055170 0.045883
4.12913 12.20798 11.35319 -0.105001 0.187803 -0.059203
4.19086 12.36409 9.55307 0.085069 -0.104846 0.088436
6.02584 8.38041 10.72903 -0.149347 -0.405485 -0.142108
23.75765 9.06259 9.83147 0.007226 0.105473 0.007225
4.40260 10.41158 10.34886 -0.452773 0.202752 -0.010340
-----------------------------------------------------------------------------------
total drift: 0.008277 0.001805 0.017733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.3615130951 eV
energy without entropy= -111.3421257791 energy(sigma->0) = -111.35505066
d Force = 0.5345470E-02[ 0.181E-02, 0.889E-02] d Energy = 0.5326607E-02 0.189E-04
d Force =-0.9047191E+00[-0.892E+00,-0.918E+00] d Ewald =-0.9046944E+00-0.247E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3263148E-01 (-0.3328661E+00)
number of electron 54.0000003 magnetization 1.7494528
augmentation part 2.3848027 magnetization 0.1689500
free energy = -0.111394134607E+03 energy without entropy= -0.111375880529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5123219E-02 (-0.7295220E-02)
number of electron 54.0000003 magnetization 1.7500183
augmentation part 2.3856065 magnetization 0.1674992
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9529
0.9529
free energy = -0.111399257826E+03 energy without entropy= -0.111380994081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.4157693E-03 (-0.2882981E-03)
number of electron 54.0000003 magnetization 1.7494122
augmentation part 2.3859635 magnetization 0.1797282
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0161
1.0161 1.0161
free energy = -0.111398842056E+03 energy without entropy= -0.111379075153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1103442E-03 (-0.2579133E-03)
number of electron 54.0000003 magnetization 1.7502553
augmentation part 2.3829598 magnetization 0.1437537
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9823
1.5733 1.0711 0.3025
free energy = -0.111398731712E+03 energy without entropy= -0.111384014885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4806853E-04 (-0.8804070E-04)
number of electron 54.0000003 magnetization 1.7516106
augmentation part 2.3845922 magnetization 0.1566195
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1006
1.8320 1.3412 0.8036 0.4258
free energy = -0.111398683644E+03 energy without entropy= -0.111381932838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1237242E-04 (-0.7794138E-04)
number of electron 54.0000003 magnetization 1.7501657
augmentation part 2.3897675 magnetization 0.2227616
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
1.9018 1.9018 0.9319 0.4499 0.4499
free energy = -0.111398696016E+03 energy without entropy= -0.111374157520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3413618E-03 (-0.1194843E-03)
number of electron 54.0000003 magnetization 1.7509964
augmentation part 2.3823448 magnetization 0.1374844
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
1.7572 1.7572 1.1163 0.7529 0.3915 0.3915
free energy = -0.111398354654E+03 energy without entropy= -0.111384230503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4486035E-03 (-0.6809223E-04)
number of electron 54.0000003 magnetization 1.7510641
augmentation part 2.3852076 magnetization 0.1689159
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0075
2.0555 1.2772 1.2772 0.9807 0.6730 0.3942 0.3942
free energy = -0.111398803258E+03 energy without entropy= -0.111380578102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2642249E-03 (-0.2316141E-04)
number of electron 54.0000003 magnetization 1.7510024
augmentation part 2.3858863 magnetization 0.1759205
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
2.1940 1.6917 1.6917 0.9288 0.9288 0.6481 0.3926 0.3926
free energy = -0.111399067483E+03 energy without entropy= -0.111379979605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 10) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6775975E-04 (-0.1537201E-04)
number of electron 54.0000003 magnetization 1.7511101
augmentation part 2.3855361 magnetization 0.1725522
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
2.2924 2.2924 2.3751 1.0823 1.0823 0.3923 0.3923 0.7653 0.6229
free energy = -0.111399135242E+03 energy without entropy= -0.111380489454E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2155962E-03 (-0.8462120E-04)
number of electron 54.0000003 magnetization 1.7512309
augmentation part 2.3854150 magnetization 0.1716635
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
2.2764 2.2764 2.3975 1.1196 1.1196 0.3924 0.3924 0.7545 0.7545 0.6254
free energy = -0.111398919646E+03 energy without entropy= -0.111380373351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 12) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3136949E-03 (-0.4655213E-05)
number of electron 54.0000003 magnetization 1.7513543
augmentation part 2.3856824 magnetization 0.1746484
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
2.3100 2.3100 2.4164 1.2731 1.2731 0.8895 0.8895 0.3924 0.3924 0.6460
0.5942
free energy = -0.111399233341E+03 energy without entropy= -0.111380355213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 13) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2430174E-04 (-0.3629767E-05)
number of electron 54.0000003 magnetization 1.7514581
augmentation part 2.3856251 magnetization 0.1740203
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.3022 2.3022 2.4785 1.6306 1.2422 0.9301 0.9301 0.3924 0.3924 0.7632
0.6508 0.5920
free energy = -0.111399257643E+03 energy without entropy= -0.111380472053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5121003E-04 (-0.2177516E-06)
number of electron 54.0000003 magnetization 1.7515881
augmentation part 2.3855918 magnetization 0.1737753
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
2.2993 2.2993 2.5131 1.8213 1.1181 1.1181 1.1547 0.3924 0.3924 0.8740
0.7087 0.6353 0.5765
free energy = -0.111399308853E+03 energy without entropy= -0.111380565072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2325388E-04 (-0.1297569E-06)
number of electron 54.0000003 magnetization 1.7517288
augmentation part 2.3855873 magnetization 0.1738967
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
2.3018 2.3018 2.6039 2.2608 1.3527 1.3527 0.9460 0.9460 0.3924 0.3924
0.8009 0.7070 0.6175 0.5808
free energy = -0.111399332107E+03 energy without entropy= -0.111380587842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2014640E-04 (-0.6987546E-07)
number of electron 54.0000003 magnetization 1.7518393
augmentation part 2.3855760 magnetization 0.1738816
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
2.3022 2.3022 2.6893 2.4298 1.6163 1.1993 0.9525 0.9525 0.3924 0.3924
0.7986 0.7986 0.6666 0.6469 0.5765
free energy = -0.111399352253E+03 energy without entropy= -0.111380625546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1306760E-04 (-0.5282705E-07)
number of electron 54.0000003 magnetization 1.7519921
augmentation part 2.3855735 magnetization 0.1739541
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
2.3034 2.3034 3.0183 2.6217 1.9030 1.0747 1.0747 1.0588 1.0588 0.3924
0.3924 0.8973 0.6959 0.6959 0.6150 0.5714
free energy = -0.111399365321E+03 energy without entropy= -0.111380648617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 18) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1482194E-04 (-0.6076947E-07)
number of electron 54.0000003 magnetization 1.7520788
augmentation part 2.3855832 magnetization 0.1741896
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
3.5245 2.3032 2.3032 2.6460 1.8706 1.3975 1.0376 1.0376 0.3924 0.3924
1.0686 0.8288 0.8288 0.8324 0.6469 0.6287 0.5735
free energy = -0.111399380143E+03 energy without entropy= -0.111380645520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7543598E-05 (-0.2543459E-07)
number of electron 54.0000003 magnetization 1.7520788
augmentation part 2.3855832 magnetization 0.1741896
free energy = -0.111399387686E+03 energy without entropy= -0.111380642006E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3957 2 -59.1818 3 -59.4264 4 -60.0178 5 -59.3021
6 -60.0948 7 -42.5089 8 -42.6450 9 -42.5387 10 -42.2600
11 -42.3010 12 -42.1861 13 -42.2341 14 -41.5592 15 -41.4900
16 -42.3176 17 -42.3531 18 -42.2827 19 -81.1126 20 -79.7354
21 -81.0861
E-fermi : -4.5806 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 -26.0329 1.00000
2 -25.5018 1.00000
3 -24.4892 1.00000
4 -19.5342 1.00000
5 -17.4383 1.00000
6 -17.1548 1.00000
7 -15.7508 1.00000
8 -14.6534 1.00000
9 -13.3905 1.00000
10 -12.2028 1.00000
11 -12.0959 1.00000
12 -11.4866 1.00000
13 -11.4216 1.00000
14 -11.1397 1.00000
15 -10.8277 1.00000
16 -10.7870 1.00000
17 -10.4142 1.00000
18 -10.3327 1.00000
19 -9.5673 1.00000
20 -9.2004 1.00000
21 -8.2534 1.00000
22 -7.9380 1.00000
23 -7.6555 1.00000
24 -7.4009 1.00000
25 -7.2601 1.00000
26 -6.4856 1.00000
27 -5.4415 1.00000
28 -4.6829 0.87624
29 -2.0868 -0.00000
30 -0.7196 -0.00000
31 -0.5818 -0.00000
32 -0.3962 -0.00000
33 -0.2454 -0.00000
34 -0.1813 -0.00000
35 -0.0700 -0.00000
36 0.1388 -0.00000
37 0.1687 -0.00000
38 0.2082 -0.00000
39 0.2889 -0.00000
40 0.3243 -0.00000
41 0.3665 -0.00000
42 0.4168 -0.00000
43 0.4450 -0.00000
44 0.4632 -0.00000
45 0.4843 -0.00000
46 0.5572 -0.00000
47 0.5804 -0.00000
48 0.5902 -0.00000
49 0.5954 -0.00000
50 0.6145 -0.00000
51 0.6610 -0.00000
52 0.6706 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9442 1.00000
2 -25.4136 1.00000
3 -23.5884 1.00000
4 -19.4918 1.00000
5 -17.4117 1.00000
6 -17.1337 1.00000
7 -15.4191 1.00000
8 -14.5829 1.00000
9 -13.2803 1.00000
10 -12.1505 1.00000
11 -12.0242 1.00000
12 -11.4269 1.00000
13 -11.3952 1.00000
14 -11.1006 1.00000
15 -10.8135 1.00000
16 -10.3242 1.00000
17 -10.2747 1.00000
18 -10.1288 1.00000
19 -9.1342 1.00000
20 -9.0621 1.00000
21 -8.1196 1.00000
22 -7.8279 1.00000
23 -7.5187 1.00000
24 -7.3393 1.00000
25 -7.1960 1.00000
26 -5.0302 1.00331
27 -4.4771 0.12045
28 -3.1259 -0.00000
29 -2.0415 -0.00000
30 -0.6460 -0.00000
31 -0.4835 -0.00000
32 -0.2967 -0.00000
33 -0.1765 -0.00000
34 -0.0798 -0.00000
35 0.0185 -0.00000
36 0.1418 -0.00000
37 0.2000 -0.00000
38 0.2522 -0.00000
39 0.3059 -0.00000
40 0.3315 -0.00000
41 0.3735 -0.00000
42 0.4060 -0.00000
43 0.4455 -0.00000
44 0.4601 -0.00000
45 0.4970 -0.00000
46 0.5324 -0.00000
47 0.5551 -0.00000
48 0.5638 -0.00000
49 0.5759 -0.00000
50 0.6027 -0.00000
51 0.6222 -0.00000
52 0.6701 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.740 27.549 -0.003 0.009 0.000 -0.007 0.016 0.000
27.549 38.451 -0.005 0.012 0.000 -0.009 0.022 0.000
-0.003 -0.005 4.379 0.003 -0.000 8.169 0.005 -0.000
0.009 0.012 0.003 4.379 0.003 0.005 8.169 0.005
0.000 0.000 -0.000 0.003 4.378 -0.000 0.005 8.167
-0.007 -0.009 8.169 0.005 -0.000 15.251 0.010 -0.001
0.016 0.022 0.005 8.169 0.005 0.010 15.251 0.009
0.000 0.000 -0.000 0.005 8.167 -0.001 0.009 15.247
pseudopotential strength for first ion, spin component: 2
19.680 27.466 -0.012 -0.010 -0.006 -0.022 -0.019 -0.012
27.466 38.336 -0.016 -0.014 -0.009 -0.030 -0.026 -0.017
-0.012 -0.016 4.357 -0.003 -0.002 8.128 -0.005 -0.003
-0.010 -0.014 -0.003 4.348 -0.002 -0.005 8.112 -0.003
-0.006 -0.009 -0.002 -0.002 4.355 -0.003 -0.003 8.126
-0.022 -0.030 8.128 -0.005 -0.003 15.175 -0.009 -0.006
-0.019 -0.026 -0.005 8.112 -0.003 -0.009 15.145 -0.006
-0.012 -0.017 -0.003 -0.003 8.126 -0.006 -0.006 15.171
total augmentation occupancy for first ion, spin component: 1
9.277 -4.649 -1.528 -1.363 -1.984 0.595 0.421 0.781
-4.649 2.634 1.075 0.849 1.356 -0.380 -0.209 -0.487
-1.528 1.075 5.297 -0.968 -0.330 -1.688 0.343 0.171
-1.363 0.849 -0.968 2.658 -0.215 0.343 -0.611 0.055
-1.984 1.356 -0.330 -0.215 4.815 0.169 0.055 -1.500
0.595 -0.380 -1.688 0.343 0.169 0.567 -0.113 -0.071
0.421 -0.209 0.343 -0.611 0.055 -0.113 0.165 -0.005
0.781 -0.487 0.171 0.055 -1.500 -0.071 -0.005 0.495
total augmentation occupancy for first ion, spin component: 2
0.571 -0.364 0.016 -0.047 0.007 -0.014 -0.019 -0.009
-0.364 0.300 0.076 0.254 0.071 -0.001 -0.007 -0.004
0.016 0.076 0.172 0.163 0.066 -0.046 0.000 -0.005
-0.047 0.254 0.163 0.537 0.151 -0.002 -0.050 -0.005
0.007 0.071 0.066 0.151 0.151 -0.005 -0.002 -0.041
-0.014 -0.001 -0.046 -0.002 -0.005 0.016 -0.004 -0.000
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-0.009 -0.004 -0.005 -0.005 -0.041 -0.000 -0.002 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.96899 1787.05667 249.05195 230.60301 -437.49342 -238.29998
Hartree 1721.80909 2192.31082 1094.19373 135.16307 -332.63984 -193.08296
E(xc) -214.50957 -213.34482 -214.31144 0.66708 -0.21095 0.01306
Local -3356.92203 -4522.03522 -1935.00809 -360.19914 764.09306 430.32901
n-local -84.85660 -84.70911 -94.85363 -1.37335 -3.08183 -2.43557
augment 12.84207 12.34501 16.45506 0.25662 0.60347 0.40259
Kinetic 847.52350 825.37348 879.48166 -4.67705 9.31211 2.51182
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2004039 -2.0590213 -4.0466070 0.4402391 0.5826011 -0.5620355
in kB -0.2937864 -0.2749098 -0.5402818 0.0587784 0.0777859 -0.0750400
external PRESSURE = -0.3696593 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.125E+03 -.398E+02 -.661E+02 0.125E+03 0.411E+02 0.650E+02 0.905E+00 -.941E+00 0.109E+01 0.149E-03 0.179E-03 0.272E-04
-.763E+02 0.475E+02 0.973E+02 0.764E+02 -.510E+02 -.969E+02 -.416E+00 0.312E+01 -.817E+00 0.153E-03 -.197E-03 0.159E-03
-.118E+03 -.144E+03 0.345E+01 0.119E+03 0.145E+03 -.319E+01 -.164E+00 -.980E+00 -.615E-02 0.200E-03 -.207E-03 0.645E-04
0.940E+02 0.153E+03 -.871E+02 -.996E+02 -.156E+03 0.901E+02 0.544E+01 0.365E+01 -.282E+01 0.112E-03 -.875E-05 0.143E-04
-.523E+02 -.112E+03 0.134E+02 0.535E+02 0.117E+03 -.138E+02 -.122E+01 -.434E+01 0.609E+00 0.149E-03 0.337E-03 -.219E-04
0.120E+03 -.167E+03 -.843E+01 -.123E+03 0.173E+03 0.862E+01 0.292E+01 -.650E+01 -.164E+00 0.670E-03 -.614E-03 0.159E-04
-.177E+00 0.758E+01 0.762E+02 -.123E+01 -.839E+01 -.812E+02 0.132E+01 0.694E+00 0.522E+01 0.681E-04 -.367E-04 0.379E-04
-.208E+02 -.592E+02 0.401E+02 0.216E+02 0.635E+02 -.438E+02 -.464E+00 -.431E+01 0.371E+01 0.670E-04 -.426E-04 0.143E-04
-.404E+02 -.279E+02 -.532E+02 0.421E+02 0.289E+02 0.584E+02 -.194E+01 -.652E+00 -.530E+01 0.473E-04 -.546E-04 0.620E-05
-.951E+01 0.745E+02 -.312E+02 0.112E+02 -.795E+02 0.331E+02 -.161E+01 0.508E+01 -.193E+01 0.517E-04 0.304E-04 -.258E-04
0.319E+02 -.670E+01 -.689E+02 -.339E+02 0.959E+01 0.732E+02 0.189E+01 -.301E+01 -.432E+01 0.102E-03 0.344E-05 -.513E-04
0.605E+02 0.359E+02 0.310E+02 -.646E+02 -.365E+02 -.345E+02 0.428E+01 0.590E+00 0.358E+01 0.100E-03 0.724E-05 -.252E-05
-.598E+02 0.925E+01 0.964E+00 0.649E+02 -.109E+02 -.931E+00 -.489E+01 0.162E+01 -.542E-01 0.383E-04 -.614E-05 -.746E-05
0.581E+01 -.370E+02 0.540E+02 -.649E+01 0.396E+02 -.588E+02 0.692E+00 -.248E+01 0.475E+01 -.575E-07 0.361E-04 -.407E-04
0.298E+01 -.466E+02 -.448E+02 -.338E+01 0.498E+02 0.487E+02 0.388E+00 -.329E+01 -.406E+01 -.210E-04 0.543E-04 0.584E-04
0.792E+02 -.140E+02 0.321E+01 -.848E+02 0.136E+02 -.348E+01 0.563E+01 0.534E+00 0.336E+00 0.170E-03 -.872E-04 0.784E-06
0.323E+01 -.515E+02 -.603E+02 -.198E+01 0.541E+02 0.650E+02 -.136E+01 -.247E+01 -.483E+01 0.145E-03 -.112E-03 -.368E-04
0.389E+01 -.586E+02 0.486E+02 -.220E+01 0.615E+02 -.526E+02 -.163E+01 -.317E+01 0.420E+01 0.137E-03 -.111E-03 0.390E-04
-.192E+03 0.157E+03 0.321E+02 0.222E+03 -.173E+03 -.455E+02 -.296E+02 0.165E+02 0.132E+02 0.216E-03 0.327E-03 -.853E-05
0.132E+03 0.162E+03 -.181E+02 -.155E+03 -.197E+03 0.222E+02 0.231E+02 0.351E+02 -.406E+01 -.159E-03 -.241E-03 0.634E-04
0.143E+03 0.560E+02 0.236E+02 -.159E+03 -.839E+02 -.295E+02 0.163E+02 0.279E+02 0.588E+01 0.654E-03 -.801E-04 0.201E-03
-----------------------------------------------------------------------------------------------
-.195E+02 -.626E+02 -.142E+02 -.142E-12 0.426E-13 -.107E-13 0.195E+02 0.626E+02 0.142E+02 0.305E-02 -.823E-03 0.507E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.97588 10.02157 10.60423 0.288829 0.363817 0.003071
6.86128 10.96962 9.25895 -0.311911 -0.335072 -0.472329
7.38928 12.14640 9.60546 0.381996 0.113132 0.253268
4.90064 7.73514 11.36381 -0.152123 -0.087885 0.110120
24.51789 10.18535 9.69932 -0.095793 -0.063662 0.207340
3.84718 11.73666 10.40164 -0.146378 0.059633 0.027530
6.58154 10.82731 8.19808 -0.084904 -0.113011 0.260724
7.49288 12.97116 8.89437 0.344138 -0.062301 -0.004139
7.74960 12.28870 10.63160 -0.238237 0.352085 -0.035386
5.22150 6.74924 11.73531 0.075408 0.113706 -0.116159
4.54026 8.33936 12.21410 -0.023192 -0.123571 0.015525
4.06362 7.61663 10.65304 0.155861 -0.024635 0.046797
25.57997 9.83949 9.70959 0.151267 0.015945 -0.021629
24.38269 10.70446 8.72880 0.006217 0.106450 -0.066729
24.43946 10.89569 10.56078 -0.016533 -0.079830 -0.151926
2.75287 11.63243 10.33856 0.058521 0.073758 0.066574
4.12151 12.22206 11.35438 -0.116163 0.108300 -0.103236
4.18618 12.36738 9.55494 0.061362 -0.182607 0.154985
6.01819 8.38535 10.72600 -0.034794 -0.219743 -0.192863
23.75891 9.06300 9.83101 -0.040345 0.019836 0.011496
4.39218 10.41909 10.35699 -0.263226 -0.034343 0.006966
-----------------------------------------------------------------------------------
total drift: 0.000068 -0.005308 0.013182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.3993876863 eV
energy without entropy= -111.3806420062 energy(sigma->0) = -111.39313913
d Force = 0.3789038E-01[ 0.291E-01, 0.467E-01] d Energy = 0.3787459E-01 0.158E-04
d Force = 0.1200041E+01[ 0.125E+01, 0.115E+01] d Ewald = 0.1200171E+01-0.130E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.037875 1 .order -0.037890 -0.046669 -0.029112
(g-gl).g = 0.178E+00 g.g = 0.182E+00 gl.gl = 0.161E+00
g(Force) = 0.182E+00 g(Stress)= 0.000E+00 ortho = 0.126E-01
gamma = 1.10676
trial = 0.23877
opt step = 0.63470 (harmonic = 0.63470) maximal distance =0.07592686
next E = -111.423540 (d E = -0.06203)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9274241E-02 (-0.9150669E+00)
number of electron 53.9999983 magnetization 1.7530636
augmentation part 2.3870501 magnetization 0.1634261
free energy = -0.111408654383E+03 energy without entropy= -0.111392084118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1449217E-01 (-0.2030959E-01)
number of electron 53.9999983 magnetization 1.7542551
augmentation part 2.3889533 magnetization 0.1598364
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
0.9371
free energy = -0.111423146555E+03 energy without entropy= -0.111406593244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1183978E-02 (-0.8702259E-03)
number of electron 53.9999982 magnetization 1.7530272
augmentation part 2.3899070 magnetization 0.1879721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8755
0.8755 0.8755
free energy = -0.111421962576E+03 energy without entropy= -0.111401892182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2401364E-03 (-0.6728646E-03)
number of electron 53.9999983 magnetization 1.7543541
augmentation part 2.3843579 magnetization 0.1260700
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9290
1.2427 1.2427 0.3016
free energy = -0.111421722440E+03 energy without entropy= -0.111410932740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.7228837E-04 (-0.3126810E-03)
number of electron 53.9999983 magnetization 1.7570923
augmentation part 2.3859491 magnetization 0.1329646
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0416
1.5120 1.5120 0.6250 0.5173
free energy = -0.111421650152E+03 energy without entropy= -0.111408988697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2653121E-03 (-0.3034726E-03)
number of electron 53.9999982 magnetization 1.7546654
augmentation part 2.3967523 magnetization 0.2654220
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
1.9502 1.9502 0.9243 0.4197 0.4197
free energy = -0.111421384840E+03 energy without entropy= -0.111393138417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1484949E-02 (-0.3836142E-03)
number of electron 53.9999983 magnetization 1.7561054
augmentation part 2.3834560 magnetization 0.1144189
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
1.8789 1.8789 1.0715 0.7726 0.3855 0.3855
free energy = -0.111419899891E+03 energy without entropy= -0.111410191180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1841411E-02 (-0.2496697E-03)
number of electron 53.9999983 magnetization 1.7563085
augmentation part 2.3875249 magnetization 0.1588351
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0192
1.9549 1.3585 1.3585 1.0141 0.6710 0.3886 0.3886
free energy = -0.111421741302E+03 energy without entropy= -0.111405828820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5844667E-03 (-0.1068979E-03)
number of electron 53.9999983 magnetization 1.7561599
augmentation part 2.3892130 magnetization 0.1766101
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
2.1599 1.7509 1.7509 0.9305 0.9305 0.6481 0.3871 0.3871
free energy = -0.111422325768E+03 energy without entropy= -0.111404125528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2786974E-03 (-0.7405352E-04)
number of electron 53.9999983 magnetization 1.7563677
augmentation part 2.3885452 magnetization 0.1703742
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
2.2918 2.2918 2.3677 1.0782 1.0782 0.3866 0.3866 0.7856 0.6258
free energy = -0.111422604466E+03 energy without entropy= -0.111405269008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 11) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.7173832E-03 (-0.3060765E-03)
number of electron 53.9999983 magnetization 1.7566503
augmentation part 2.3882902 magnetization 0.1682115
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
2.3035 2.3035 2.3953 1.1326 1.1326 0.3867 0.3867 0.7607 0.7607 0.6217
free energy = -0.111421887082E+03 energy without entropy= -0.111404797606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9776449E-03 (-0.1646646E-04)
number of electron 53.9999983 magnetization 1.7569273
augmentation part 2.3888055 magnetization 0.1743550
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2148
2.3406 2.3406 2.4056 1.2580 1.2580 0.3867 0.3867 0.8744 0.8744 0.6414
0.5962
free energy = -0.111422864727E+03 energy without entropy= -0.111405074472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5435256E-04 (-0.1189719E-04)
number of electron 53.9999983 magnetization 1.7571565
augmentation part 2.3887690 magnetization 0.1738130
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
2.3335 2.3335 2.4623 1.6914 1.2005 0.9157 0.9157 0.3868 0.3868 0.7944
0.6465 0.5875
free energy = -0.111422919080E+03 energy without entropy= -0.111405227036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1394176E-03 (-0.6592746E-06)
number of electron 53.9999983 magnetization 1.7574668
augmentation part 2.3887021 magnetization 0.1734885
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
2.3316 2.3316 2.5077 1.8495 1.1133 1.1133 0.3868 0.3868 1.1404 0.9959
0.7190 0.6305 0.5770
free energy = -0.111423058498E+03 energy without entropy= -0.111405441662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5811336E-04 (-0.4329095E-06)
number of electron 53.9999983 magnetization 1.7577440
augmentation part 2.3886622 magnetization 0.1733817
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
2.3345 2.3345 2.6375 2.3482 1.3377 1.3377 0.9454 0.9454 0.3868 0.3868
0.7988 0.7007 0.6155 0.5753
free energy = -0.111423116611E+03 energy without entropy= -0.111405537930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4343249E-04 (-0.2201868E-06)
number of electron 53.9999983 magnetization 1.7579607
augmentation part 2.3886539 magnetization 0.1734885
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
2.3347 2.3347 2.6709 2.4544 1.5648 1.2099 0.9495 0.9495 0.3868 0.3868
0.7778 0.7778 0.6868 0.6269 0.5744
free energy = -0.111423160043E+03 energy without entropy= -0.111405601880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 17) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2817418E-04 (-0.1382015E-06)
number of electron 53.9999983 magnetization 1.7583141
augmentation part 2.3886406 magnetization 0.1736084
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
2.3356 2.3356 2.6786 2.6786 1.8847 1.0614 1.0614 0.3868 0.3868 0.9941
0.9941 0.9889 0.7054 0.7054 0.6056 0.5699
free energy = -0.111423188218E+03 energy without entropy= -0.111405658451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 18) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.3750142E-04 (-0.1603426E-06)
number of electron 53.9999983 magnetization 1.7584973
augmentation part 2.3886602 magnetization 0.1741380
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2963
2.3356 2.3356 3.0752 2.7814 1.9405 1.3541 1.0132 1.0132 0.3868 0.3868
1.1248 0.8134 0.8134 0.8177 0.6597 0.6169 0.5681
free energy = -0.111423225719E+03 energy without entropy= -0.111405653528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1685454E-04 (-0.5799150E-07)
number of electron 53.9999983 magnetization 1.7587709
augmentation part 2.3886689 magnetization 0.1745343
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
3.7460 2.3355 2.3355 2.6341 1.8131 1.8131 1.1487 1.1487 0.3868 0.3868
1.0953 0.9333 0.9333 0.8401 0.6978 0.6461 0.6171 0.5693
free energy = -0.111423242574E+03 energy without entropy= -0.111405657234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 20) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2175795E-04 (-0.1022760E-06)
number of electron 53.9999983 magnetization 1.7589115
augmentation part 2.3886666 magnetization 0.1746448
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
5.6795 2.3357 2.3357 2.5515 2.3042 1.7714 1.3173 1.0987 1.0987 0.3868
0.3868 0.9253 0.9253 0.9271 0.7190 0.7190 0.6400 0.6185 0.5698
free energy = -0.111423264331E+03 energy without entropy= -0.111405682638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9427974E-05 (-0.3840074E-07)
number of electron 53.9999983 magnetization 1.7589115
augmentation part 2.3886666 magnetization 0.1746448
free energy = -0.111423273759E+03 energy without entropy= -0.111405695965E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.4148 2 -59.2238 3 -59.4639 4 -59.9928 5 -59.3228
6 -60.0717 7 -42.4848 8 -42.7286 9 -42.5649 10 -42.2274
11 -42.2817 12 -42.1589 13 -42.3349 14 -41.5334 15 -41.4603
16 -42.1945 17 -42.2547 18 -42.1562 19 -81.1052 20 -79.7830
21 -81.1274
E-fermi : -4.6151 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 -26.1096 1.00000
2 -25.5880 1.00000
3 -24.5787 1.00000
4 -19.4606 1.00000
5 -17.3967 1.00000
6 -17.1032 1.00000
7 -15.7726 1.00000
8 -14.7087 1.00000
9 -13.4192 1.00000
10 -12.2451 1.00000
11 -12.0942 1.00000
12 -11.4762 1.00000
13 -11.4222 1.00000
14 -11.1265 1.00000
15 -10.8552 1.00000
16 -10.8322 1.00000
17 -10.4096 1.00000
18 -10.3234 1.00000
19 -9.6213 1.00000
20 -9.2001 1.00000
21 -8.2192 1.00000
22 -7.8875 1.00000
23 -7.6266 1.00000
24 -7.3830 1.00000
25 -7.2294 1.00000
26 -6.5237 1.00000
27 -5.4636 1.00000
28 -4.7186 0.87980
29 -2.1699 -0.00000
30 -0.7079 -0.00000
31 -0.5727 -0.00000
32 -0.3883 -0.00000
33 -0.2445 -0.00000
34 -0.1759 -0.00000
35 -0.0648 -0.00000
36 0.1547 -0.00000
37 0.1816 -0.00000
38 0.2174 -0.00000
39 0.3043 -0.00000
40 0.3277 -0.00000
41 0.3769 -0.00000
42 0.4191 -0.00000
43 0.4463 -0.00000
44 0.4672 -0.00000
45 0.4912 -0.00000
46 0.5670 -0.00000
47 0.5911 -0.00000
48 0.6008 -0.00000
49 0.6058 -0.00000
50 0.6296 -0.00000
51 0.6700 -0.00000
52 0.6805 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0218 1.00000
2 -25.4986 1.00000
3 -23.6763 1.00000
4 -19.4180 1.00000
5 -17.3679 1.00000
6 -17.0819 1.00000
7 -15.4363 1.00000
8 -14.6377 1.00000
9 -13.3117 1.00000
10 -12.1918 1.00000
11 -12.0215 1.00000
12 -11.4145 1.00000
13 -11.3942 1.00000
14 -11.0863 1.00000
15 -10.8173 1.00000
16 -10.3297 1.00000
17 -10.2652 1.00000
18 -10.1768 1.00000
19 -9.1852 1.00000
20 -9.0563 1.00000
21 -8.0831 1.00000
22 -7.7796 1.00000
23 -7.4911 1.00000
24 -7.3312 1.00000
25 -7.1597 1.00000
26 -5.0535 1.00410
27 -4.5099 0.11610
28 -3.1607 -0.00000
29 -2.1244 -0.00000
30 -0.6351 -0.00000
31 -0.4738 -0.00000
32 -0.2902 -0.00000
33 -0.1770 -0.00000
34 -0.0827 -0.00000
35 0.0318 -0.00000
36 0.1426 -0.00000
37 0.2034 -0.00000
38 0.2497 -0.00000
39 0.3122 -0.00000
40 0.3268 -0.00000
41 0.3746 -0.00000
42 0.4047 -0.00000
43 0.4435 -0.00000
44 0.4534 -0.00000
45 0.4925 -0.00000
46 0.5278 -0.00000
47 0.5510 -0.00000
48 0.5614 -0.00000
49 0.5714 -0.00000
50 0.6056 -0.00000
51 0.6179 -0.00000
52 0.6726 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.742 27.551 -0.003 0.009 0.000 -0.006 0.016 0.000
27.551 38.454 -0.004 0.012 0.000 -0.008 0.023 0.000
-0.003 -0.004 4.379 0.003 -0.000 8.169 0.005 -0.000
0.009 0.012 0.003 4.379 0.003 0.005 8.170 0.005
0.000 0.000 -0.000 0.003 4.378 -0.000 0.005 8.167
-0.006 -0.008 8.169 0.005 -0.000 15.250 0.010 -0.001
0.016 0.023 0.005 8.170 0.005 0.010 15.251 0.009
0.000 0.000 -0.000 0.005 8.167 -0.001 0.009 15.247
pseudopotential strength for first ion, spin component: 2
19.681 27.467 -0.011 -0.010 -0.007 -0.021 -0.018 -0.012
27.467 38.338 -0.016 -0.014 -0.009 -0.030 -0.026 -0.017
-0.011 -0.016 4.356 -0.003 -0.002 8.128 -0.005 -0.003
-0.010 -0.014 -0.003 4.348 -0.002 -0.005 8.112 -0.003
-0.007 -0.009 -0.002 -0.002 4.355 -0.003 -0.003 8.126
-0.021 -0.030 8.128 -0.005 -0.003 15.173 -0.009 -0.006
-0.018 -0.026 -0.005 8.112 -0.003 -0.009 15.145 -0.006
-0.012 -0.017 -0.003 -0.003 8.126 -0.006 -0.006 15.170
total augmentation occupancy for first ion, spin component: 1
9.173 -4.585 -1.475 -1.385 -1.943 0.575 0.428 0.765
-4.585 2.596 1.045 0.861 1.333 -0.368 -0.213 -0.478
-1.475 1.045 5.203 -0.941 -0.311 -1.654 0.333 0.163
-1.385 0.861 -0.941 2.658 -0.247 0.332 -0.609 0.067
-1.943 1.333 -0.311 -0.247 4.783 0.162 0.067 -1.488
0.575 -0.368 -1.654 0.332 0.162 0.554 -0.109 -0.068
0.428 -0.213 0.333 -0.609 0.067 -0.109 0.164 -0.010
0.765 -0.478 0.163 0.067 -1.488 -0.068 -0.010 0.490
total augmentation occupancy for first ion, spin component: 2
0.573 -0.365 0.017 -0.050 0.008 -0.015 -0.018 -0.009
-0.365 0.300 0.076 0.258 0.071 -0.001 -0.009 -0.004
0.017 0.076 0.172 0.165 0.067 -0.046 0.000 -0.005
-0.050 0.258 0.165 0.545 0.152 -0.003 -0.050 -0.005
0.008 0.071 0.067 0.152 0.152 -0.005 -0.002 -0.042
-0.015 -0.001 -0.046 -0.003 -0.005 0.015 -0.004 -0.000
-0.018 -0.009 0.000 -0.050 -0.002 -0.004 0.009 -0.003
-0.009 -0.004 -0.005 -0.005 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.59254 1786.56322 247.69709 231.09029 -435.07325 -245.31153
Hartree 1720.88809 2190.91787 1093.87994 134.76527 -330.31036 -195.46054
E(xc) -214.48124 -213.30402 -214.29150 0.67986 -0.21067 -0.00237
Local -3355.58049 -4519.66333 -1933.89064 -360.51773 759.31807 438.47105
n-local -85.00847 -84.87476 -94.75653 -1.35767 -2.94548 -2.56501
augment 12.89664 12.35705 16.47521 0.26299 0.56794 0.48952
Kinetic 847.73168 824.47355 879.59865 -5.12673 8.69953 3.56465
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0170986 -2.5862705 -4.3436397 -0.2037092 0.0457693 -0.8142297
in kB -0.2693125 -0.3453053 -0.5799401 -0.0271982 0.0061109 -0.1087117
external PRESSURE = -0.3981860 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.124E+03 -.402E+02 -.669E+02 0.124E+03 0.416E+02 0.657E+02 0.684E+00 -.122E+01 0.119E+01 0.180E-03 -.182E-03 -.428E-04
-.744E+02 0.442E+02 0.970E+02 0.745E+02 -.471E+02 -.966E+02 -.797E-01 0.314E+01 -.880E+00 0.923E-04 0.280E-04 -.993E-04
-.120E+03 -.140E+03 0.573E+01 0.120E+03 0.140E+03 -.561E+01 -.485E+00 -.125E+01 0.793E-01 0.105E-03 0.486E-04 -.546E-04
0.935E+02 0.154E+03 -.884E+02 -.991E+02 -.158E+03 0.915E+02 0.532E+01 0.370E+01 -.289E+01 0.196E-03 -.665E-05 -.104E-03
-.529E+02 -.113E+03 0.139E+02 0.540E+02 0.117E+03 -.144E+02 -.140E+01 -.417E+01 0.780E+00 -.166E-03 -.146E-03 0.276E-04
0.121E+03 -.170E+03 -.856E+01 -.124E+03 0.177E+03 0.869E+01 0.280E+01 -.631E+01 -.187E+00 -.872E-04 0.376E-03 -.180E-04
-.738E+00 0.867E+01 0.756E+02 -.510E+00 -.950E+01 -.803E+02 0.124E+01 0.821E+00 0.514E+01 0.224E-04 -.711E-06 -.248E-04
-.222E+02 -.587E+02 0.400E+02 0.232E+02 0.631E+02 -.439E+02 -.617E+00 -.438E+01 0.375E+01 0.238E-04 0.565E-05 -.116E-04
-.386E+02 -.281E+02 -.539E+02 0.401E+02 0.291E+02 0.592E+02 -.171E+01 -.659E+00 -.541E+01 0.451E-04 0.147E-04 0.504E-05
-.106E+02 0.747E+02 -.306E+02 0.124E+02 -.797E+02 0.324E+02 -.170E+01 0.507E+01 -.186E+01 0.275E-04 -.179E-04 -.713E-05
0.321E+02 -.600E+01 -.689E+02 -.341E+02 0.883E+01 0.733E+02 0.194E+01 -.294E+01 -.434E+01 0.144E-04 -.119E-04 0.447E-05
0.605E+02 0.363E+02 0.309E+02 -.646E+02 -.370E+02 -.344E+02 0.429E+01 0.635E+00 0.356E+01 0.171E-04 -.183E-04 -.131E-04
-.604E+02 0.913E+01 0.726E+00 0.658E+02 -.108E+02 -.654E+00 -.503E+01 0.163E+01 -.860E-01 -.587E-04 -.248E-04 -.245E-05
0.593E+01 -.374E+02 0.537E+02 -.662E+01 0.400E+02 -.585E+02 0.704E+00 -.253E+01 0.470E+01 -.274E-04 -.195E-04 0.451E-05
0.304E+01 -.465E+02 -.444E+02 -.342E+01 0.495E+02 0.481E+02 0.388E+00 -.323E+01 -.395E+01 -.395E-04 -.256E-04 -.276E-05
0.789E+02 -.144E+02 0.356E+01 -.842E+02 0.140E+02 -.383E+01 0.551E+01 0.470E+00 0.366E+00 0.697E-04 0.150E-04 0.364E-05
0.347E+01 -.524E+02 -.594E+02 -.232E+01 0.549E+02 0.639E+02 -.129E+01 -.257E+01 -.469E+01 0.411E-05 0.348E-05 -.398E-04
0.394E+01 -.586E+02 0.484E+02 -.235E+01 0.614E+02 -.522E+02 -.156E+01 -.314E+01 0.409E+01 0.174E-04 -.459E-05 0.266E-04
-.191E+03 0.153E+03 0.346E+02 0.221E+03 -.169E+03 -.488E+02 -.296E+02 0.159E+02 0.139E+02 0.170E-03 -.215E-03 -.146E-03
0.133E+03 0.162E+03 -.185E+02 -.156E+03 -.198E+03 0.228E+02 0.234E+02 0.352E+02 -.425E+01 -.746E-04 -.470E-04 0.568E-04
0.141E+03 0.593E+02 0.209E+02 -.157E+03 -.886E+02 -.265E+02 0.161E+02 0.289E+02 0.560E+01 -.912E-04 0.239E-03 -.306E-04
-----------------------------------------------------------------------------------------------
-.189E+02 -.630E+02 -.146E+02 0.000E+00 0.853E-13 -.853E-13 0.189E+02 0.630E+02 0.146E+02 0.440E-03 0.100E-04 -.468E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.96448 10.03655 10.60847 0.213799 0.161002 0.026043
6.85300 10.96676 9.25677 0.023587 0.286908 -0.478005
7.41025 12.14868 9.59737 -0.135643 -0.701473 0.205087
4.90867 7.73134 11.36255 -0.280883 -0.203273 0.140214
24.52050 10.17897 9.69528 -0.304970 0.338039 0.311648
3.84206 11.73355 10.40892 -0.538278 0.749143 -0.058604
6.58490 10.79762 8.19045 -0.006732 -0.010849 0.430572
7.54025 12.96750 8.89224 0.352135 0.015920 -0.144417
7.72699 12.29171 10.63613 -0.142490 0.356896 -0.028146
5.24618 6.74603 11.72172 0.044770 0.118051 -0.083693
4.53955 8.32252 12.21797 -0.002193 -0.112399 0.033800
4.07012 7.60423 10.65597 0.110716 -0.038180 0.039095
25.57506 9.84107 9.71149 0.405924 -0.071719 -0.014561
24.38267 10.70762 8.72913 0.014262 0.069668 -0.067208
24.44020 10.89659 10.56126 0.011192 -0.216021 -0.273636
2.73995 11.63834 10.33915 0.245739 0.101523 0.100893
4.10888 12.24543 11.35636 -0.134971 -0.031654 -0.180654
4.17841 12.37283 9.55806 0.024828 -0.308642 0.258491
6.00549 8.39353 10.72097 0.157412 0.087249 -0.273910
23.76099 9.06368 9.83026 -0.123823 -0.122818 0.022091
4.37489 10.43156 10.37047 0.065621 -0.467371 0.034899
-----------------------------------------------------------------------------------
total drift: 0.011932 -0.004359 0.006860
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.4232737595 eV
energy without entropy= -111.4056959652 energy(sigma->0) = -111.41741449
d Force = 0.2385722E-01[-0.559E-03, 0.483E-01] d Energy = 0.2388607E-01-0.289E-04
d Force = 0.2224034E+01[ 0.237E+01, 0.208E+01] d Ewald = 0.2224742E+01-0.708E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3234162E-01 (-0.4031320E+00)
number of electron 53.9999974 magnetization 1.7621163
augmentation part 2.3857963 magnetization 0.1363859
free energy = -0.111455605954E+03 energy without entropy= -0.111443277255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3632925E-02 (-0.7961908E-02)
number of electron 53.9999973 magnetization 1.7599471
augmentation part 2.3933273 magnetization 0.2473710
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3228
0.3228
free energy = -0.111459238879E+03 energy without entropy= -0.111432628904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2225894E-03 (-0.6582386E-03)
number of electron 53.9999973 magnetization 1.7594688
augmentation part 2.3863046 magnetization 0.1798080
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7853
1.1902 0.3805
free energy = -0.111459016290E+03 energy without entropy= -0.111441227817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1337801E-02 (-0.2395809E-03)
number of electron 53.9999974 magnetization 1.7627539
augmentation part 2.3816148 magnetization 0.1066713
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8937
1.6491 0.5161 0.5161
free energy = -0.111460354091E+03 energy without entropy= -0.111452272302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9152353E-03 (-0.3467831E-03)
number of electron 53.9999973 magnetization 1.7610883
augmentation part 2.3947940 magnetization 0.2631700
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9973
2.3111 0.8717 0.4032 0.4032
free energy = -0.111459438855E+03 energy without entropy= -0.111431832920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6648759E-03 (-0.1591714E-03)
number of electron 53.9999974 magnetization 1.7613955
augmentation part 2.3864694 magnetization 0.1678072
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9698
2.3675 0.8362 0.8362 0.4046 0.4046
free energy = -0.111458773980E+03 energy without entropy= -0.111442279380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1639567E-02 (-0.1450668E-04)
number of electron 53.9999974 magnetization 1.7615544
augmentation part 2.3866085 magnetization 0.1704699
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9293
2.3747 0.9168 0.9168 0.4031 0.4031 0.5615
free energy = -0.111460413546E+03 energy without entropy= -0.111443575199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5380288E-04 (-0.2637018E-05)
number of electron 53.9999974 magnetization 1.7615523
augmentation part 2.3869077 magnetization 0.1747035
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8146
2.3759 0.9324 0.9324 0.4033 0.4033 0.5744 0.0804
free energy = -0.111460467349E+03 energy without entropy= -0.111443091113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 9) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.5418640E-05 (-0.2091208E-06)
number of electron 53.9999974 magnetization 1.7615523
augmentation part 2.3869077 magnetization 0.1747035
free energy = -0.111460461931E+03 energy without entropy= -0.111443106802E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3984 2 -59.2279 3 -59.4759 4 -59.9655 5 -59.3378
6 -60.0538 7 -42.5388 8 -42.6663 9 -42.5787 10 -42.2339
11 -42.2862 12 -42.1699 13 -42.3262 14 -41.5265 15 -41.4996
16 -42.2236 17 -42.2574 18 -42.1766 19 -81.0602 20 -79.8019
21 -81.1018
E-fermi : -4.6278 XC(G=0): -0.2751 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0543 1.00000
2 -25.5274 1.00000
3 -24.5989 1.00000
4 -19.4451 1.00000
5 -17.3895 1.00000
6 -17.0945 1.00000
7 -15.7850 1.00000
8 -14.7204 1.00000
9 -13.4048 1.00000
10 -12.2112 1.00000
11 -12.0671 1.00000
12 -11.4485 1.00000
13 -11.3996 1.00000
14 -11.1024 1.00000
15 -10.8612 1.00000
16 -10.8199 1.00000
17 -10.4217 1.00000
18 -10.3622 1.00000
19 -9.6421 1.00000
20 -9.1796 1.00000
21 -8.2071 1.00000
22 -7.8703 1.00000
23 -7.6096 1.00000
24 -7.3836 1.00000
25 -7.2165 1.00000
26 -6.5379 1.00000
27 -5.4803 1.00000
28 -4.7320 0.88149
29 -2.1713 -0.00000
30 -0.6898 -0.00000
31 -0.5548 -0.00000
32 -0.3765 -0.00000
33 -0.2358 -0.00000
34 -0.1660 -0.00000
35 -0.0589 -0.00000
36 0.1560 -0.00000
37 0.1786 -0.00000
38 0.2275 -0.00000
39 0.3001 -0.00000
40 0.3557 -0.00000
41 0.3618 -0.00000
42 0.4368 -0.00000
43 0.4676 -0.00000
44 0.4915 -0.00000
45 0.5039 -0.00000
46 0.5603 -0.00000
47 0.5968 -0.00000
48 0.6073 -0.00000
49 0.6236 -0.00000
50 0.6352 -0.00000
51 0.6501 -0.00000
52 0.6872 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9657 1.00000
2 -25.4368 1.00000
3 -23.6948 1.00000
4 -19.4014 1.00000
5 -17.3612 1.00000
6 -17.0732 1.00000
7 -15.4485 1.00000
8 -14.6502 1.00000
9 -13.2949 1.00000
10 -12.1578 1.00000
11 -11.9932 1.00000
12 -11.3887 1.00000
13 -11.3704 1.00000
14 -11.0630 1.00000
15 -10.8051 1.00000
16 -10.3350 1.00000
17 -10.3057 1.00000
18 -10.1841 1.00000
19 -9.2047 1.00000
20 -9.0334 1.00000
21 -8.0638 1.00000
22 -7.7662 1.00000
23 -7.4719 1.00000
24 -7.3374 1.00000
25 -7.1393 1.00000
26 -5.0694 1.00386
27 -4.5221 0.11465
28 -3.1776 -0.00000
29 -2.1255 -0.00000
30 -0.6466 -0.00000
31 -0.4662 -0.00000
32 -0.2942 -0.00000
33 -0.1999 -0.00000
34 -0.0896 -0.00000
35 0.0223 -0.00000
36 0.1418 -0.00000
37 0.1788 -0.00000
38 0.2436 -0.00000
39 0.3010 -0.00000
40 0.3296 -0.00000
41 0.3713 -0.00000
42 0.3833 -0.00000
43 0.4343 -0.00000
44 0.4445 -0.00000
45 0.4810 -0.00000
46 0.5183 -0.00000
47 0.5426 -0.00000
48 0.5528 -0.00000
49 0.5656 -0.00000
50 0.6037 -0.00000
51 0.6233 -0.00000
52 0.6702 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.739 27.547 -0.003 0.009 0.001 -0.005 0.017 0.001
27.547 38.449 -0.004 0.013 0.001 -0.007 0.024 0.001
-0.003 -0.004 4.378 0.003 -0.000 8.168 0.005 -0.000
0.009 0.013 0.003 4.378 0.003 0.005 8.168 0.005
0.001 0.001 -0.000 0.003 4.377 -0.000 0.005 8.166
-0.005 -0.007 8.168 0.005 -0.000 15.248 0.010 -0.001
0.017 0.024 0.005 8.168 0.005 0.010 15.249 0.009
0.001 0.001 -0.000 0.005 8.166 -0.001 0.009 15.245
pseudopotential strength for first ion, spin component: 2
19.678 27.463 -0.011 -0.010 -0.006 -0.020 -0.018 -0.012
27.463 38.332 -0.015 -0.013 -0.009 -0.028 -0.025 -0.017
-0.011 -0.015 4.355 -0.003 -0.002 8.126 -0.005 -0.003
-0.010 -0.013 -0.003 4.347 -0.002 -0.005 8.111 -0.004
-0.006 -0.009 -0.002 -0.002 4.355 -0.003 -0.004 8.124
-0.020 -0.028 8.126 -0.005 -0.003 15.171 -0.009 -0.006
-0.018 -0.025 -0.005 8.111 -0.004 -0.009 15.142 -0.006
-0.012 -0.017 -0.003 -0.004 8.124 -0.006 -0.006 15.168
total augmentation occupancy for first ion, spin component: 1
9.075 -4.526 -1.453 -1.391 -1.934 0.566 0.432 0.761
-4.526 2.563 1.033 0.864 1.328 -0.362 -0.215 -0.475
-1.453 1.033 5.121 -0.909 -0.295 -1.623 0.320 0.157
-1.391 0.864 -0.909 2.651 -0.260 0.320 -0.606 0.072
-1.934 1.328 -0.295 -0.260 4.757 0.156 0.072 -1.478
0.566 -0.362 -1.623 0.320 0.156 0.542 -0.104 -0.066
0.432 -0.215 0.320 -0.606 0.072 -0.104 0.163 -0.011
0.761 -0.475 0.157 0.072 -1.478 -0.066 -0.011 0.486
total augmentation occupancy for first ion, spin component: 2
0.572 -0.363 0.017 -0.050 0.008 -0.015 -0.017 -0.009
-0.363 0.298 0.076 0.259 0.072 -0.001 -0.009 -0.004
0.017 0.076 0.172 0.166 0.068 -0.046 -0.000 -0.005
-0.050 0.259 0.166 0.547 0.154 -0.003 -0.051 -0.005
0.008 0.072 0.068 0.154 0.154 -0.005 -0.002 -0.042
-0.015 -0.001 -0.046 -0.003 -0.005 0.015 -0.004 -0.000
-0.017 -0.009 -0.000 -0.051 -0.002 -0.004 0.009 -0.003
-0.009 -0.004 -0.005 -0.005 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.96992 1782.58928 248.48142 233.22304 -429.53878 -248.56981
Hartree 1719.46676 2188.96719 1093.04315 134.50262 -327.93558 -197.37742
E(xc) -214.46373 -213.28064 -214.27027 0.69377 -0.19850 -0.01804
Local -3352.59830 -4513.87390 -1933.60510 -361.97073 751.94549 443.57501
n-local -85.04300 -84.94787 -94.72161 -1.35577 -2.91137 -2.50885
augment 12.89097 12.34454 16.44809 0.24862 0.56425 0.48206
Kinetic 847.75597 824.20451 879.54808 -5.66622 8.18537 3.68231
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0772744 -3.0527549 -4.1320957 -0.3246765 0.1108836 -0.7347382
in kB -0.2773468 -0.4075879 -0.5516958 -0.0433491 0.0148046 -0.0980984
external PRESSURE = -0.4122102 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.124E+03 -.410E+02 -.679E+02 0.123E+03 0.423E+02 0.666E+02 0.631E+00 -.133E+01 0.128E+01 0.425E-02 0.150E-02 0.275E-02
-.720E+02 0.427E+02 0.974E+02 0.720E+02 -.454E+02 -.969E+02 0.121E+00 0.302E+01 -.713E+00 0.319E-02 -.278E-02 -.421E-02
-.121E+03 -.138E+03 0.637E+01 0.122E+03 0.139E+03 -.640E+01 -.609E+00 -.110E+01 0.402E-02 0.127E-01 -.207E-02 0.535E-03
0.921E+02 0.154E+03 -.889E+02 -.975E+02 -.158E+03 0.919E+02 0.528E+01 0.376E+01 -.294E+01 0.509E-02 -.475E-02 -.370E-03
-.528E+02 -.113E+03 0.142E+02 0.539E+02 0.117E+03 -.147E+02 -.133E+01 -.420E+01 0.702E+00 -.985E-03 0.701E-02 0.101E-01
0.120E+03 -.169E+03 -.853E+01 -.123E+03 0.176E+03 0.864E+01 0.285E+01 -.627E+01 -.143E+00 -.450E-02 0.500E-02 0.232E-02
-.889E+00 0.964E+01 0.756E+02 -.353E+00 -.106E+02 -.805E+02 0.124E+01 0.955E+00 0.520E+01 0.103E-02 -.318E-03 -.245E-03
-.233E+02 -.581E+02 0.396E+02 0.243E+02 0.623E+02 -.433E+02 -.724E+00 -.431E+01 0.366E+01 0.238E-02 -.366E-03 -.816E-04
-.373E+02 -.288E+02 -.542E+02 0.387E+02 0.298E+02 0.596E+02 -.156E+01 -.748E+00 -.546E+01 0.133E-02 0.485E-04 0.372E-03
-.116E+02 0.749E+02 -.302E+02 0.135E+02 -.799E+02 0.320E+02 -.180E+01 0.509E+01 -.181E+01 0.393E-03 0.358E-03 -.301E-03
0.321E+02 -.564E+01 -.690E+02 -.341E+02 0.848E+01 0.734E+02 0.197E+01 -.292E+01 -.438E+01 0.104E-02 -.443E-04 0.480E-03
0.604E+02 0.366E+02 0.309E+02 -.647E+02 -.373E+02 -.346E+02 0.432E+01 0.659E+00 0.361E+01 0.111E-02 -.657E-03 0.694E-05
-.602E+02 0.905E+01 0.711E+00 0.655E+02 -.107E+02 -.649E+00 -.498E+01 0.161E+01 -.863E-01 0.967E-03 0.583E-03 0.480E-03
0.584E+01 -.374E+02 0.536E+02 -.651E+01 0.399E+02 -.582E+02 0.686E+00 -.252E+01 0.466E+01 0.238E-03 0.125E-02 -.819E-04
0.296E+01 -.467E+02 -.446E+02 -.335E+01 0.498E+02 0.484E+02 0.379E+00 -.328E+01 -.399E+01 -.450E-03 0.796E-03 0.106E-02
0.791E+02 -.144E+02 0.375E+01 -.845E+02 0.140E+02 -.403E+01 0.557E+01 0.490E+00 0.385E+00 0.110E-02 0.118E-02 0.345E-03
0.337E+01 -.527E+02 -.590E+02 -.222E+01 0.553E+02 0.636E+02 -.129E+01 -.262E+01 -.466E+01 -.397E-03 0.561E-03 -.305E-03
0.354E+01 -.585E+02 0.486E+02 -.189E+01 0.613E+02 -.526E+02 -.161E+01 -.314E+01 0.413E+01 -.111E-02 0.241E-03 0.144E-02
-.190E+03 0.151E+03 0.360E+02 0.219E+03 -.167E+03 -.506E+02 -.292E+02 0.156E+02 0.143E+02 -.436E-02 0.364E-02 -.743E-02
0.132E+03 0.163E+03 -.183E+02 -.156E+03 -.198E+03 0.226E+02 0.233E+02 0.353E+02 -.421E+01 -.109E-02 -.200E-02 0.390E-02
0.142E+03 0.591E+02 0.189E+02 -.158E+03 -.884E+02 -.242E+02 0.162E+02 0.290E+02 0.537E+01 -.116E-01 0.720E-02 0.148E-01
-----------------------------------------------------------------------------------------------
-.195E+02 -.631E+02 -.150E+02 0.000E+00 -.711E-13 0.284E-13 0.195E+02 0.630E+02 0.150E+02 0.103E-01 0.164E-01 0.256E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.95950 10.04835 10.61157 0.130126 -0.008038 -0.011479
6.84781 10.96828 9.24965 0.113246 0.298033 -0.200684
7.42249 12.14186 9.59446 -0.234733 -0.512770 -0.027826
4.91064 7.72642 11.36339 -0.154704 -0.112917 0.056387
24.51860 10.17877 9.69631 -0.203115 0.298492 0.172349
3.83228 11.74039 10.41303 -0.418550 0.642768 -0.037223
6.58704 10.77787 8.19052 -0.000876 0.039227 0.285540
7.57572 12.96527 8.88911 0.315494 -0.166802 -0.032951
7.71036 12.29793 10.63878 -0.098240 0.293264 -0.010549
5.26303 6.74532 11.71175 0.044270 0.048120 -0.034880
4.53906 8.31005 12.22092 0.000240 -0.085951 0.066243
4.07573 7.59559 10.65838 0.016065 -0.058365 -0.007023
25.57664 9.84127 9.71257 0.320668 -0.052942 -0.023765
24.38283 10.71053 8.72855 0.018320 0.019631 -0.011092
24.44082 10.89462 10.55832 -0.011812 -0.153520 -0.177452
2.73434 11.64345 10.34074 0.136182 0.108828 0.098640
4.09894 12.26048 11.35552 -0.134431 -0.063755 -0.147298
4.17357 12.37276 9.56319 0.033161 -0.260041 0.177010
5.99897 8.39998 10.71439 0.155820 0.202049 -0.222241
23.76089 9.06267 9.83002 -0.123050 -0.114021 0.020206
4.36425 10.43424 10.37979 0.095918 -0.361289 0.068089
-----------------------------------------------------------------------------------
total drift: 0.018938 -0.010961 -0.007763
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.4604619307 eV
energy without entropy= -111.4431068016 energy(sigma->0) = -111.45467689
d Force = 0.3728488E-01[ 0.307E-01, 0.439E-01] d Energy = 0.3718817E-01 0.967E-04
d Force = 0.4812203E+01[ 0.493E+01, 0.469E+01] d Ewald = 0.4812294E+01-0.907E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.037188 1 .order -0.037285 -0.043885 -0.030685
(g-gl).g = 0.193E+00 g.g = 0.180E+00 gl.gl = 0.182E+00
g(Force) = 0.180E+00 g(Stress)= 0.000E+00 ortho =-0.141E-02
gamma = 1.06221
trial = 0.24626
opt step = 0.93308 (harmonic = 0.81870) maximal distance =0.13441645
next E = -111.501154 (d E = -0.07788)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5686597E-02 (-0.3120812E+01)
number of electron 53.9999977 magnetization 1.7693615
augmentation part 2.3768158 magnetization 0.0790549
free energy = -0.111454780753E+03 energy without entropy= -0.111451517852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3477876E-01 (-0.6207022E-01)
number of electron 53.9999975 magnetization 1.7637843
augmentation part 2.3969437 magnetization 0.3397377
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3559
0.3559
free energy = -0.111489559509E+03 energy without entropy= -0.111454348638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3274431E-03 (-0.4634417E-02)
number of electron 53.9999976 magnetization 1.7640209
augmentation part 2.3778374 magnetization 0.1592545
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
1.1997 0.3799
free energy = -0.111489886952E+03 energy without entropy= -0.111476079188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4818746E-02 (-0.1186403E-02)
number of electron 53.9999977 magnetization 1.7722625
augmentation part 2.3706902 magnetization 0.0490820
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9584
1.7329 0.5711 0.5711
free energy = -0.111494705698E+03 energy without entropy= -0.111496630783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7250851E-03 (-0.2038882E-02)
number of electron 53.9999974 magnetization 1.7671550
augmentation part 2.4040354 magnetization 0.4564938
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0065
2.3015 0.9260 0.3993 0.3993
free energy = -0.111495430783E+03 energy without entropy= -0.111452183894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9794997E-02 (-0.1204205E-02)
number of electron 53.9999976 magnetization 1.7682939
augmentation part 2.3783644 magnetization 0.1464508
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9677
2.3554 0.8474 0.8474 0.3942 0.3942
free energy = -0.111485635786E+03 energy without entropy= -0.111472699649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.9361872E-02 (-0.1029151E-03)
number of electron 53.9999976 magnetization 1.7689160
augmentation part 2.3796983 magnetization 0.1626706
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
2.3759 1.0127 1.0127 0.3939 0.3939 0.5953
free energy = -0.111494997658E+03 energy without entropy= -0.111479775841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3748917E-03 (-0.1827938E-04)
number of electron 53.9999976 magnetization 1.7689383
augmentation part 2.3807773 magnetization 0.1782302
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9210
2.3676 0.9296 0.9296 0.3940 0.3940 0.7161 0.7161
free energy = -0.111495372550E+03 energy without entropy= -0.111478183429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7018839E-04 (-0.4321667E-05)
number of electron 53.9999976 magnetization 1.7691764
augmentation part 2.3803662 magnetization 0.1740344
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1236
2.3133 1.7594 1.7594 0.3936 0.3936 0.9288 0.8298 0.6106
free energy = -0.111495442739E+03 energy without entropy= -0.111478849927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1834331E-03 (-0.8525260E-05)
number of electron 53.9999976 magnetization 1.7700995
augmentation part 2.3801060 magnetization 0.1710219
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
2.3635 2.3328 2.3328 1.0338 1.0338 0.3938 0.3938 0.6624 0.6606
free energy = -0.111495626172E+03 energy without entropy= -0.111479525165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1912953E-03 (-0.1749743E-04)
number of electron 53.9999976 magnetization 1.7700935
augmentation part 2.3800845 magnetization 0.1723308
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1793
2.4334 1.9443 1.9443 1.2206 1.2206 0.3938 0.3938 0.8625 0.7617 0.6185
free energy = -0.111495817467E+03 energy without entropy= -0.111479562622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 12) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8756762E-04 (-0.1568404E-04)
number of electron 53.9999976 magnetization 1.7700714
augmentation part 2.3803126 magnetization 0.1757467
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
2.4459 1.8673 1.8673 1.3519 1.3519 1.0661 1.0661 0.3938 0.3938 0.6550
0.6305
free energy = -0.111495905035E+03 energy without entropy= -0.111479232337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2529576E-04 (-0.4836962E-05)
number of electron 53.9999976 magnetization 1.7701832
augmentation part 2.3803555 magnetization 0.1759058
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
2.1110 2.1110 2.4893 1.8026 1.1458 1.1458 0.3938 0.3938 1.0007 0.6681
0.6681 0.6166
free energy = -0.111495879739E+03 energy without entropy= -0.111479191688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1762156E-04 (-0.4166970E-05)
number of electron 53.9999976 magnetization 1.7704888
augmentation part 2.3802841 magnetization 0.1755861
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
2.3020 2.3020 2.5449 2.0398 1.1996 1.1996 0.3938 0.3938 0.9474 0.9474
0.8384 0.6351 0.6351
free energy = -0.111495897360E+03 energy without entropy= -0.111479293470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8855322E-04 (-0.2283819E-05)
number of electron 53.9999976 magnetization 1.7707599
augmentation part 2.3802284 magnetization 0.1753880
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
2.3021 2.3021 2.5668 2.1585 1.3003 1.3003 0.3938 0.3938 0.9749 0.9749
0.9118 0.6207 0.6731 0.6731
free energy = -0.111495985914E+03 energy without entropy= -0.111479443267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8088427E-04 (-0.1991668E-06)
number of electron 53.9999976 magnetization 1.7711638
augmentation part 2.3802232 magnetization 0.1758456
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
2.3063 2.3063 2.6609 2.4078 1.7519 1.1210 1.1210 1.1433 0.3938 0.3938
0.8661 0.7917 0.7207 0.6322 0.6322
free energy = -0.111496066798E+03 energy without entropy= -0.111479518850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7591595E-04 (-0.1728363E-06)
number of electron 53.9999976 magnetization 1.7714301
augmentation part 2.3802318 magnetization 0.1762730
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
3.1961 2.3048 2.3048 2.4480 1.7686 1.3793 1.0784 1.0784 0.3938 0.3938
1.0096 0.8119 0.7700 0.6802 0.6246 0.6450
free energy = -0.111496142714E+03 energy without entropy= -0.111479575698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3817244E-04 (-0.8993565E-07)
number of electron 53.9999976 magnetization 1.7716994
augmentation part 2.3802334 magnetization 0.1766428
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
3.7865 2.2996 2.2996 2.4974 1.9362 1.3147 1.1821 1.0449 1.0449 0.3938
0.3938 0.9533 0.8720 0.7654 0.6205 0.6546 0.6546
free energy = -0.111496180886E+03 energy without entropy= -0.111479602116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3105578E-04 (-0.8280445E-07)
number of electron 53.9999976 magnetization 1.7719330
augmentation part 2.3802277 magnetization 0.1768874
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
4.3947 2.3021 2.3021 2.5449 2.1086 1.3669 1.3669 1.2446 1.0527 1.0527
0.3938 0.3938 0.9597 0.8287 0.6875 0.6621 0.6177 0.6370
free energy = -0.111496211942E+03 energy without entropy= -0.111479632084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2211549E-04 (-0.6253110E-07)
number of electron 53.9999976 magnetization 1.7720535
augmentation part 2.3802275 magnetization 0.1770331
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
4.6923 2.3014 2.3014 2.5853 2.2030 1.3975 1.3975 1.1922 1.0332 1.0332
0.3938 0.3938 0.9618 0.8948 0.8948 0.6651 0.6428 0.6341 0.6066
free energy = -0.111496234058E+03 energy without entropy= -0.111479651365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9259836E-05 (-0.1964498E-07)
number of electron 53.9999976 magnetization 1.7720535
augmentation part 2.3802275 magnetization 0.1770331
free energy = -0.111496243317E+03 energy without entropy= -0.111479664052E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3571 2 -59.2439 3 -59.5188 4 -59.8923 5 -59.3779
6 -60.0041 7 -42.6794 8 -42.4873 9 -42.5765 10 -42.2390
11 -42.2925 12 -42.1987 13 -42.2985 14 -41.4913 15 -41.6313
16 -42.3036 17 -42.2572 18 -42.2256 19 -80.9321 20 -79.8518
21 -81.0258
E-fermi : -4.6634 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 -25.8956 1.00000
2 -25.3498 1.00000
3 -24.6506 1.00000
4 -19.3900 1.00000
5 -17.3648 1.00000
6 -17.0660 1.00000
7 -15.8195 1.00000
8 -14.7366 1.00000
9 -13.3533 1.00000
10 -12.1138 1.00000
11 -11.9813 1.00000
12 -11.3651 1.00000
13 -11.3322 1.00000
14 -11.0292 1.00000
15 -10.8746 1.00000
16 -10.7807 1.00000
17 -10.4546 1.00000
18 -10.4428 1.00000
19 -9.6968 1.00000
20 -9.1133 1.00000
21 -8.1688 1.00000
22 -7.8217 1.00000
23 -7.5574 1.00000
24 -7.3822 1.00000
25 -7.1560 1.00000
26 -6.5709 1.00000
27 -5.5242 1.00000
28 -4.7696 0.88645
29 -2.1872 -0.00000
30 -0.6939 -0.00000
31 -0.5375 -0.00000
32 -0.3617 -0.00000
33 -0.2523 -0.00000
34 -0.1727 -0.00000
35 -0.0663 -0.00000
36 0.1533 -0.00000
37 0.1829 -0.00000
38 0.2293 -0.00000
39 0.3061 -0.00000
40 0.3402 -0.00000
41 0.3732 -0.00000
42 0.4101 -0.00000
43 0.4423 -0.00000
44 0.4594 -0.00000
45 0.4892 -0.00000
46 0.5592 -0.00000
47 0.5868 -0.00000
48 0.5953 -0.00000
49 0.6016 -0.00000
50 0.6344 -0.00000
51 0.6735 0.00000
52 0.6797 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8049 1.00000
2 -25.2562 1.00000
3 -23.7448 1.00000
4 -19.3433 1.00000
5 -17.3379 1.00000
6 -17.0447 1.00000
7 -15.4832 1.00000
8 -14.6679 1.00000
9 -13.2370 1.00000
10 -12.0606 1.00000
11 -11.9044 1.00000
12 -11.3155 1.00000
13 -11.2947 1.00000
14 -10.9920 1.00000
15 -10.7660 1.00000
16 -10.3896 1.00000
17 -10.3552 1.00000
18 -10.1969 1.00000
19 -9.2568 1.00000
20 -8.9617 1.00000
21 -8.0085 1.00000
22 -7.7226 1.00000
23 -7.4237 1.00000
24 -7.3380 1.00000
25 -7.0651 1.00000
26 -5.1123 1.00336
27 -4.5560 0.11019
28 -3.2287 -0.00000
29 -2.1396 -0.00000
30 -0.6220 -0.00000
31 -0.4410 -0.00000
32 -0.2672 -0.00000
33 -0.1905 -0.00000
34 -0.0832 -0.00000
35 0.0377 -0.00000
36 0.1441 -0.00000
37 0.1985 -0.00000
38 0.2463 -0.00000
39 0.3147 -0.00000
40 0.3238 -0.00000
41 0.3805 -0.00000
42 0.3932 -0.00000
43 0.4341 -0.00000
44 0.4497 -0.00000
45 0.4857 -0.00000
46 0.5207 -0.00000
47 0.5437 -0.00000
48 0.5510 -0.00000
49 0.5624 -0.00000
50 0.6038 -0.00000
51 0.6160 -0.00000
52 0.6706 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.732 27.537 -0.001 0.010 0.001 -0.002 0.019 0.002
27.537 38.434 -0.001 0.014 0.002 -0.003 0.026 0.003
-0.001 -0.001 4.376 0.003 -0.000 8.164 0.006 -0.000
0.010 0.014 0.003 4.376 0.003 0.006 8.165 0.005
0.001 0.002 -0.000 0.003 4.375 -0.000 0.005 8.163
-0.002 -0.003 8.164 0.006 -0.000 15.241 0.010 -0.001
0.019 0.026 0.006 8.165 0.005 0.010 15.243 0.009
0.002 0.003 -0.000 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.670 27.452 -0.009 -0.008 -0.006 -0.017 -0.016 -0.011
27.452 38.317 -0.013 -0.012 -0.008 -0.024 -0.022 -0.015
-0.009 -0.013 4.353 -0.003 -0.002 8.122 -0.005 -0.003
-0.008 -0.012 -0.003 4.345 -0.002 -0.005 8.107 -0.004
-0.006 -0.008 -0.002 -0.002 4.353 -0.003 -0.004 8.121
-0.017 -0.024 8.122 -0.005 -0.003 15.163 -0.008 -0.006
-0.016 -0.022 -0.005 8.107 -0.004 -0.008 15.136 -0.007
-0.011 -0.015 -0.003 -0.004 8.121 -0.006 -0.007 15.161
total augmentation occupancy for first ion, spin component: 1
8.802 -4.361 -1.397 -1.400 -1.904 0.543 0.438 0.748
-4.361 2.472 1.000 0.868 1.309 -0.348 -0.218 -0.466
-1.397 1.000 4.902 -0.825 -0.254 -1.544 0.288 0.140
-1.400 0.868 -0.825 2.629 -0.291 0.288 -0.597 0.085
-1.904 1.309 -0.254 -0.291 4.678 0.139 0.085 -1.448
0.543 -0.348 -1.544 0.288 0.139 0.513 -0.093 -0.059
0.438 -0.218 0.288 -0.597 0.085 -0.093 0.159 -0.017
0.748 -0.466 0.140 0.085 -1.448 -0.059 -0.017 0.475
total augmentation occupancy for first ion, spin component: 2
0.567 -0.357 0.019 -0.050 0.009 -0.015 -0.016 -0.009
-0.357 0.293 0.076 0.262 0.074 -0.001 -0.011 -0.005
0.019 0.076 0.171 0.170 0.071 -0.045 -0.001 -0.006
-0.050 0.262 0.170 0.552 0.160 -0.004 -0.053 -0.005
0.009 0.074 0.071 0.160 0.157 -0.006 -0.003 -0.042
-0.015 -0.001 -0.045 -0.004 -0.006 0.015 -0.004 0.000
-0.016 -0.011 -0.001 -0.053 -0.003 -0.004 0.009 -0.003
-0.009 -0.005 -0.006 -0.005 -0.042 0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1065.09016 1770.76095 249.51692 237.99139 -413.96395 -257.67124
Hartree 1715.33181 2182.82414 1090.26415 133.41061 -321.22606 -202.57972
E(xc) -214.35776 -213.16590 -214.16604 0.72894 -0.16706 -0.05848
Local -3344.61377 -4496.29473 -1931.45754 -364.65881 731.20402 457.54685
n-local -85.04998 -85.01359 -94.50395 -1.33093 -2.82240 -2.37402
augment 12.87447 12.29843 16.37424 0.21094 0.54339 0.48025
Kinetic 847.47448 823.15826 879.20739 -7.06459 6.73185 4.14658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3064531 -4.4882881 -3.8206940 -0.7124374 0.2997910 -0.5097889
in kB -0.3079456 -0.5992528 -0.5101191 -0.0951209 0.0400265 -0.0680644
external PRESSURE = -0.4724392 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.122E+03 -.432E+02 -.704E+02 0.122E+03 0.444E+02 0.688E+02 0.484E+00 -.161E+01 0.146E+01 0.138E-03 0.221E-04 0.352E-04
-.657E+02 0.380E+02 0.988E+02 0.654E+02 -.403E+02 -.980E+02 0.688E+00 0.266E+01 -.273E+00 0.123E-03 0.603E-04 0.443E-04
-.126E+03 -.133E+03 0.782E+01 0.126E+03 0.134E+03 -.821E+01 -.977E+00 -.690E+00 -.162E+00 0.129E-03 0.202E-04 0.336E-04
0.880E+02 0.154E+03 -.902E+02 -.930E+02 -.158E+03 0.932E+02 0.518E+01 0.391E+01 -.307E+01 0.156E-03 0.474E-04 -.330E-04
-.524E+02 -.113E+03 0.148E+02 0.536E+02 0.117E+03 -.156E+02 -.115E+01 -.427E+01 0.505E+00 -.641E-04 0.259E-04 0.101E-03
0.118E+03 -.167E+03 -.854E+01 -.121E+03 0.173E+03 0.859E+01 0.300E+01 -.614E+01 -.368E-02 0.117E-04 0.164E-03 0.115E-03
-.139E+01 0.124E+02 0.753E+02 0.201E+00 -.136E+02 -.807E+02 0.122E+01 0.134E+01 0.532E+01 0.382E-04 0.197E-05 0.101E-04
-.260E+02 -.562E+02 0.382E+02 0.272E+02 0.596E+02 -.413E+02 -.985E+00 -.407E+01 0.339E+01 0.324E-04 -.225E-05 0.218E-04
-.335E+02 -.305E+02 -.546E+02 0.346E+02 0.316E+02 0.600E+02 -.111E+01 -.974E+00 -.550E+01 0.341E-04 0.179E-04 0.136E-04
-.144E+02 0.751E+02 -.289E+02 0.165E+02 -.804E+02 0.306E+02 -.207E+01 0.513E+01 -.167E+01 0.360E-04 0.181E-04 -.727E-05
0.320E+02 -.463E+01 -.691E+02 -.340E+02 0.748E+01 0.737E+02 0.203E+01 -.286E+01 -.446E+01 0.361E-04 0.217E-04 -.113E-05
0.603E+02 0.373E+02 0.311E+02 -.650E+02 -.382E+02 -.350E+02 0.440E+01 0.727E+00 0.372E+01 0.533E-04 0.185E-04 0.369E-05
-.598E+02 0.882E+01 0.675E+00 0.647E+02 -.104E+02 -.636E+00 -.487E+01 0.154E+01 -.861E-01 -.296E-04 0.207E-04 0.239E-04
0.561E+01 -.374E+02 0.531E+02 -.621E+01 0.398E+02 -.575E+02 0.637E+00 -.251E+01 0.456E+01 -.667E-05 0.216E-04 0.229E-04
0.273E+01 -.472E+02 -.449E+02 -.315E+01 0.506E+02 0.491E+02 0.351E+00 -.341E+01 -.411E+01 -.112E-04 0.261E-04 0.343E-04
0.794E+02 -.142E+02 0.427E+01 -.853E+02 0.137E+02 -.462E+01 0.573E+01 0.550E+00 0.439E+00 0.226E-04 0.340E-04 0.341E-04
0.311E+01 -.536E+02 -.579E+02 -.196E+01 0.562E+02 0.624E+02 -.129E+01 -.275E+01 -.459E+01 0.947E-05 0.327E-04 0.317E-04
0.240E+01 -.581E+02 0.492E+02 -.597E+00 0.611E+02 -.535E+02 -.174E+01 -.314E+01 0.425E+01 0.194E-04 0.187E-04 0.363E-04
-.185E+03 0.147E+03 0.397E+02 0.213E+03 -.161E+03 -.554E+02 -.282E+02 0.147E+02 0.156E+02 0.149E-03 0.431E-04 -.132E-03
0.132E+03 0.163E+03 -.179E+02 -.155E+03 -.199E+03 0.220E+02 0.233E+02 0.356E+02 -.409E+01 -.443E-04 0.639E-04 0.130E-03
0.142E+03 0.587E+02 0.133E+02 -.159E+03 -.881E+02 -.179E+02 0.165E+02 0.294E+02 0.475E+01 0.607E-04 0.121E-03 0.188E-03
-----------------------------------------------------------------------------------------------
-.212E+02 -.631E+02 -.160E+02 -.853E-13 0.000E+00 0.355E-14 0.212E+02 0.631E+02 0.160E+02 0.893E-03 0.797E-03 0.706E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.94559 10.08128 10.62024 -0.108766 -0.450489 -0.126623
6.83333 10.97252 9.22980 0.369496 0.392252 0.519330
7.45664 12.12282 9.58634 -0.473082 -0.007667 -0.544489
4.91614 7.71268 11.36571 0.211853 0.106399 -0.153202
24.51331 10.17821 9.69918 0.069116 0.175112 -0.229322
3.80502 11.75947 10.42450 -0.080065 0.364314 0.048302
6.59300 10.72281 8.19072 0.031395 0.140283 -0.075199
7.67466 12.95906 8.88040 0.175422 -0.692400 0.294953
7.66398 12.31530 10.64620 -0.006862 0.117307 -0.095941
5.31000 6.74332 11.68394 0.036103 -0.102603 0.080930
4.53768 8.27529 12.22916 0.012968 -0.019091 0.151527
4.09136 7.57148 10.66508 -0.244381 -0.121560 -0.143427
25.58103 9.84181 9.71558 0.096488 -0.004324 -0.045194
24.38328 10.71866 8.72693 0.027778 -0.112249 0.139235
24.44256 10.88913 10.55013 -0.072825 0.026380 0.102707
2.71867 11.65769 10.34518 -0.174591 0.126321 0.087478
4.07119 12.30248 11.35318 -0.137512 -0.154620 -0.064841
4.16008 12.37258 9.57749 0.060107 -0.129417 -0.050138
5.98078 8.41795 10.69605 0.139799 0.503949 -0.076309
23.76062 9.05985 9.82936 -0.118101 -0.088298 0.020918
4.33457 10.44172 10.40579 0.185658 -0.069601 0.159304
-----------------------------------------------------------------------------------
total drift: 0.007096 -0.021547 -0.027923
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.4962433174 eV
energy without entropy= -111.4796640525 energy(sigma->0) = -111.49071690
d Force = 0.3579496E-01[-0.140E-01, 0.856E-01] d Energy = 0.3578139E-01 0.136E-04
d Force = 0.1466826E+02[ 0.156E+02, 0.138E+02] d Ewald = 0.1467241E+02-0.415E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1506786E-01 (-0.7792141E+00)
number of electron 53.9999979 magnetization 1.7701983
augmentation part 2.3814031 magnetization 0.2035706
free energy = -0.111511301914E+03 energy without entropy= -0.111491034866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1027214E-01 (-0.1654458E-01)
number of electron 53.9999979 magnetization 1.7693919
augmentation part 2.3772636 magnetization 0.1877577
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8766
0.8766
free energy = -0.111521574053E+03 energy without entropy= -0.111503829811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.6614278E-03 (-0.5306071E-03)
number of electron 53.9999980 magnetization 1.7718994
augmentation part 2.3755257 magnetization 0.1532768
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9558
0.9558 0.9558
free energy = -0.111520912625E+03 energy without entropy= -0.111507115309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8142945E-03 (-0.7523984E-03)
number of electron 53.9999978 magnetization 1.7703318
augmentation part 2.3878961 magnetization 0.2899389
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9304
1.7048 0.8879 0.1984
free energy = -0.111521726919E+03 energy without entropy= -0.111491888116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1718480E-02 (-0.2491086E-03)
number of electron 53.9999979 magnetization 1.7677998
augmentation part 2.3851891 magnetization 0.2649039
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0158
2.2008 0.9431 0.4596 0.4596
free energy = -0.111520008439E+03 energy without entropy= -0.111492856319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5944493E-03 (-0.2389249E-03)
number of electron 53.9999980 magnetization 1.7683936
augmentation part 2.3750500 magnetization 0.1425134
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0434
2.2424 1.0667 1.0667 0.4205 0.4205
free energy = -0.111519413990E+03 energy without entropy= -0.111506806303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2583484E-02 (-0.7835101E-04)
number of electron 53.9999979 magnetization 1.7678808
augmentation part 2.3789879 magnetization 0.1909636
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0328
2.2415 1.2292 1.2292 0.6787 0.4090 0.4090
free energy = -0.111521997474E+03 energy without entropy= -0.111503019451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2792889E-03 (-0.4051895E-04)
number of electron 53.9999979 magnetization 1.7678602
augmentation part 2.3783558 magnetization 0.1831599
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9646
2.2550 1.0539 1.0539 0.8829 0.6866 0.4100 0.4100
free energy = -0.111522276763E+03 energy without entropy= -0.111504339945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5151561E-04 (-0.1467818E-04)
number of electron 53.9999979 magnetization 1.7678785
augmentation part 2.3780726 magnetization 0.1789085
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0098
2.2517 1.2569 1.2569 0.9201 0.9201 0.4104 0.4104 0.6519
free energy = -0.111522328278E+03 energy without entropy= -0.111504899017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9851976E-05 (-0.3519638E-05)
number of electron 53.9999979 magnetization 1.7678785
augmentation part 2.3780726 magnetization 0.1789085
free energy = -0.111522318426E+03 energy without entropy= -0.111504781331E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3383 2 -59.2357 3 -59.4921 4 -59.9375 5 -59.3505
6 -60.0070 7 -42.6048 8 -42.5302 9 -42.4327 10 -42.2523
11 -42.2980 12 -42.2030 13 -42.2192 14 -41.4934 15 -41.6628
16 -42.3561 17 -42.3464 18 -42.3109 19 -80.9683 20 -79.8054
21 -80.9938
E-fermi : -4.6346 XC(G=0): -0.2818 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8485 1.00000
2 -25.3138 1.00000
3 -24.5537 1.00000
4 -19.4434 1.00000
5 -17.4053 1.00000
6 -17.1085 1.00000
7 -15.8078 1.00000
8 -14.6941 1.00000
9 -13.3261 1.00000
10 -12.1146 1.00000
11 -11.9729 1.00000
12 -11.3689 1.00000
13 -11.3420 1.00000
14 -11.0331 1.00000
15 -10.8095 1.00000
16 -10.7746 1.00000
17 -10.4704 1.00000
18 -10.4358 1.00000
19 -9.6457 1.00000
20 -9.0597 1.00000
21 -8.1914 1.00000
22 -7.8479 1.00000
23 -7.6030 1.00000
24 -7.4399 1.00000
25 -7.1856 1.00000
26 -6.5412 1.00000
27 -5.5011 1.00000
28 -4.7394 0.88277
29 -2.1099 -0.00000
30 -0.7134 -0.00000
31 -0.5582 -0.00000
32 -0.3822 -0.00000
33 -0.2695 -0.00000
34 -0.1747 -0.00000
35 -0.1086 -0.00000
36 0.1011 -0.00000
37 0.1370 -0.00000
38 0.1894 -0.00000
39 0.2553 -0.00000
40 0.2939 -0.00000
41 0.3112 -0.00000
42 0.3447 -0.00000
43 0.3878 -0.00000
44 0.4150 -0.00000
45 0.4376 -0.00000
46 0.4822 -0.00000
47 0.5066 -0.00000
48 0.5354 -0.00000
49 0.5481 -0.00000
50 0.5782 -0.00000
51 0.6157 -0.00000
52 0.6351 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7576 1.00000
2 -25.2222 1.00000
3 -23.6481 1.00000
4 -19.3965 1.00000
5 -17.3795 1.00000
6 -17.0879 1.00000
7 -15.4771 1.00000
8 -14.6243 1.00000
9 -13.2116 1.00000
10 -12.0634 1.00000
11 -11.8970 1.00000
12 -11.3429 1.00000
13 -11.2835 1.00000
14 -10.9971 1.00000
15 -10.7598 1.00000
16 -10.4112 1.00000
17 -10.3397 1.00000
18 -10.1420 1.00000
19 -9.2086 1.00000
20 -8.9067 1.00000
21 -8.0396 1.00000
22 -7.7446 1.00000
23 -7.4763 1.00000
24 -7.3920 1.00000
25 -7.0950 1.00000
26 -5.0886 1.00304
27 -4.5288 0.11419
28 -3.2018 -0.00000
29 -2.0604 -0.00000
30 -0.6206 -0.00000
31 -0.4417 -0.00000
32 -0.2591 -0.00000
33 -0.1592 -0.00000
34 -0.0579 -0.00000
35 0.0467 -0.00000
36 0.1902 -0.00000
37 0.2376 -0.00000
38 0.3039 -0.00000
39 0.3338 -0.00000
40 0.3663 -0.00000
41 0.4438 -0.00000
42 0.4523 -0.00000
43 0.4763 -0.00000
44 0.5000 -0.00000
45 0.5358 -0.00000
46 0.5836 -0.00000
47 0.6024 -0.00000
48 0.6090 -0.00000
49 0.6334 -0.00000
50 0.6607 -0.00000
51 0.6813 -0.00000
52 0.7154 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.730 27.535 -0.001 0.010 0.002 -0.003 0.019 0.003
27.535 38.432 -0.002 0.014 0.002 -0.004 0.026 0.004
-0.001 -0.002 4.376 0.003 -0.000 8.165 0.006 -0.000
0.010 0.014 0.003 4.377 0.003 0.006 8.165 0.005
0.002 0.002 -0.000 0.003 4.375 -0.000 0.005 8.163
-0.003 -0.004 8.165 0.006 -0.000 15.242 0.010 -0.001
0.019 0.026 0.006 8.165 0.005 0.010 15.243 0.009
0.003 0.004 -0.000 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.670 27.451 -0.010 -0.008 -0.005 -0.018 -0.016 -0.010
27.451 38.316 -0.013 -0.012 -0.007 -0.025 -0.022 -0.014
-0.010 -0.013 4.354 -0.002 -0.002 8.123 -0.004 -0.004
-0.008 -0.012 -0.002 4.346 -0.002 -0.004 8.108 -0.004
-0.005 -0.007 -0.002 -0.002 4.353 -0.004 -0.004 8.121
-0.018 -0.025 8.123 -0.004 -0.004 15.165 -0.008 -0.007
-0.016 -0.022 -0.004 8.108 -0.004 -0.008 15.137 -0.007
-0.010 -0.014 -0.004 -0.004 8.121 -0.007 -0.007 15.162
total augmentation occupancy for first ion, spin component: 1
8.925 -4.436 -1.546 -1.367 -1.916 0.602 0.427 0.752
-4.436 2.515 1.092 0.848 1.314 -0.383 -0.213 -0.468
-1.546 1.092 5.040 -0.801 -0.261 -1.595 0.279 0.144
-1.367 0.848 -0.801 2.614 -0.297 0.279 -0.594 0.089
-1.916 1.314 -0.261 -0.297 4.702 0.143 0.088 -1.456
0.602 -0.383 -1.595 0.279 0.143 0.532 -0.089 -0.060
0.427 -0.213 0.279 -0.594 0.088 -0.089 0.158 -0.018
0.752 -0.468 0.144 0.089 -1.456 -0.060 -0.018 0.479
total augmentation occupancy for first ion, spin component: 2
0.563 -0.354 0.018 -0.047 0.009 -0.014 -0.017 -0.009
-0.354 0.291 0.077 0.257 0.074 -0.002 -0.010 -0.004
0.018 0.077 0.172 0.169 0.071 -0.045 -0.001 -0.006
-0.047 0.257 0.169 0.544 0.160 -0.004 -0.052 -0.005
0.009 0.074 0.071 0.160 0.156 -0.006 -0.003 -0.042
-0.014 -0.002 -0.045 -0.004 -0.006 0.015 -0.003 -0.000
-0.017 -0.010 -0.001 -0.052 -0.003 -0.003 0.009 -0.003
-0.009 -0.004 -0.006 -0.005 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1063.07990 1771.67897 246.15306 240.60256 -410.84150 -263.31707
Hartree 1714.46937 2181.58148 1088.23162 132.91396 -319.76869 -205.32678
E(xc) -214.34445 -213.17457 -214.14730 0.74712 -0.16072 -0.07093
Local -3342.21438 -4495.31426 -1926.36072 -365.82261 727.02276 465.15720
n-local -85.04817 -84.54168 -94.56330 -1.30272 -2.77888 -2.42820
augment 12.88608 12.23881 16.36052 0.18610 0.51739 0.54772
Kinetic 847.61490 822.69057 879.31138 -7.71729 6.30724 5.18411
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6126176 -3.8965342 -4.0705849 -0.3928926 0.2975911 -0.2539477
in kB -0.3488231 -0.5202449 -0.5434832 -0.0524570 0.0397328 -0.0339058
external PRESSURE = -0.4708504 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.122E+03 -.461E+02 -.698E+02 0.121E+03 0.470E+02 0.683E+02 0.587E+00 -.111E+01 0.136E+01 -.324E-02 -.766E-02 -.162E-02
-.624E+02 0.388E+02 0.988E+02 0.617E+02 -.414E+02 -.982E+02 0.621E+00 0.225E+01 -.485E+00 0.542E-02 0.217E-02 -.383E-02
-.128E+03 -.134E+03 0.803E+01 0.128E+03 0.135E+03 -.802E+01 -.875E+00 -.458E+00 0.247E+00 0.513E-02 -.259E-02 -.948E-02
0.855E+02 0.154E+03 -.899E+02 -.904E+02 -.158E+03 0.928E+02 0.510E+01 0.402E+01 -.313E+01 -.147E-02 -.129E-01 0.218E-02
-.516E+02 -.111E+03 0.151E+02 0.529E+02 0.116E+03 -.158E+02 -.106E+01 -.433E+01 0.616E+00 -.270E-02 -.660E-02 -.174E-01
0.116E+03 -.164E+03 -.811E+01 -.119E+03 0.170E+03 0.808E+01 0.304E+01 -.624E+01 0.224E-01 -.971E-02 0.701E-02 0.172E-02
-.157E+01 0.135E+02 0.746E+02 0.521E+00 -.147E+02 -.796E+02 0.118E+01 0.145E+01 0.516E+01 0.504E-03 -.675E-03 -.114E-02
-.281E+02 -.560E+02 0.379E+02 0.295E+02 0.596E+02 -.411E+02 -.122E+01 -.414E+01 0.337E+01 0.836E-03 -.404E-03 -.719E-03
-.321E+02 -.313E+02 -.543E+02 0.330E+02 0.323E+02 0.591E+02 -.921E+00 -.102E+01 -.531E+01 0.963E-03 0.602E-03 -.795E-03
-.154E+02 0.749E+02 -.283E+02 0.176E+02 -.800E+02 0.299E+02 -.213E+01 0.510E+01 -.162E+01 -.322E-03 -.150E-02 0.191E-03
0.319E+02 -.381E+01 -.690E+02 -.339E+02 0.655E+01 0.735E+02 0.205E+01 -.277E+01 -.446E+01 -.384E-03 -.199E-02 0.708E-03
0.600E+02 0.377E+02 0.308E+02 -.645E+02 -.386E+02 -.346E+02 0.438E+01 0.767E+00 0.367E+01 -.165E-03 -.196E-02 -.467E-04
-.594E+02 0.884E+01 0.554E+00 0.642E+02 -.103E+02 -.494E+00 -.479E+01 0.153E+01 -.101E+00 -.511E-03 -.559E-05 0.447E-04
0.557E+01 -.375E+02 0.532E+02 -.622E+01 0.400E+02 -.578E+02 0.637E+00 -.255E+01 0.463E+01 -.105E-02 -.343E-03 0.186E-04
0.273E+01 -.471E+02 -.450E+02 -.316E+01 0.505E+02 0.493E+02 0.349E+00 -.341E+01 -.415E+01 0.903E-03 0.546E-04 -.155E-02
0.794E+02 -.138E+02 0.445E+01 -.854E+02 0.134E+02 -.483E+01 0.576E+01 0.597E+00 0.454E+00 -.313E-03 0.131E-02 0.326E-03
0.300E+01 -.539E+02 -.578E+02 -.176E+01 0.567E+02 0.626E+02 -.132E+01 -.283E+01 -.467E+01 -.230E-02 0.105E-02 -.606E-03
0.180E+01 -.577E+02 0.497E+02 0.125E+00 0.608E+02 -.542E+02 -.184E+01 -.312E+01 0.436E+01 -.234E-02 0.101E-02 0.988E-03
-.183E+03 0.147E+03 0.406E+02 0.211E+03 -.162E+03 -.564E+02 -.277E+02 0.147E+02 0.159E+02 -.258E-02 -.270E-02 -.894E-02
0.131E+03 0.162E+03 -.179E+02 -.154E+03 -.197E+03 0.221E+02 0.230E+02 0.353E+02 -.418E+01 -.353E-02 -.155E-02 -.814E-03
0.144E+03 0.561E+02 0.104E+02 -.161E+03 -.849E+02 -.146E+02 0.169E+02 0.290E+02 0.431E+01 -.140E-01 -.608E-02 0.848E-02
-----------------------------------------------------------------------------------------------
-.218E+02 -.627E+02 -.160E+02 -.853E-13 -.284E-13 0.302E-13 0.218E+02 0.627E+02 0.160E+02 -.308E-01 -.337E-01 -.323E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.93759 10.08711 10.62163 -0.116861 -0.128615 -0.146051
6.83394 10.98160 9.23087 -0.099912 -0.398259 0.062808
7.46259 12.11448 9.57278 -0.079762 0.643338 0.253624
4.92242 7.70874 11.36387 0.189839 0.135598 -0.201934
24.51231 10.18121 9.69617 0.160143 -0.124433 -0.140505
3.79180 11.77442 10.43033 0.055452 -0.135474 -0.002577
6.59614 10.70171 8.18942 0.128904 0.232715 0.159482
7.72049 12.94358 8.88211 0.143657 -0.594291 0.107317
7.64390 12.32494 10.64761 -0.030238 0.016144 -0.452915
5.33088 6.74057 11.67347 0.037347 -0.034179 0.057139
4.53733 8.25998 12.23551 0.080875 -0.038118 0.059276
4.09357 7.55885 10.66532 -0.158051 -0.097616 -0.086657
25.58471 9.84196 9.71605 -0.049837 0.040172 -0.038535
24.38399 10.72008 8.72881 -0.009056 -0.055850 0.036889
24.44196 10.88726 10.54851 -0.080120 0.054938 0.137631
2.70870 11.66616 10.34871 -0.231109 0.128114 0.072511
4.05671 12.31769 11.35098 -0.088480 -0.080998 0.103396
4.15539 12.37011 9.58271 0.084139 -0.019263 -0.180801
5.97554 8.43502 10.68675 0.042833 0.126441 0.040264
23.75832 9.05701 9.82946 -0.017157 0.078743 -0.003821
4.32524 10.44365 10.41993 0.037395 0.250890 0.163460
-----------------------------------------------------------------------------------
total drift: 0.000526 -0.012227 -0.045055
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5223184263 eV
energy without entropy= -111.5047813311 energy(sigma->0) = -111.51647273
d Force = 0.2642871E-01[ 0.419E-02, 0.487E-01] d Energy = 0.2607511E-01 0.354E-03
d Force = 0.4455955E+01[ 0.458E+01, 0.433E+01] d Ewald = 0.4456255E+01-0.299E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.026075 1 .order -0.026429 -0.048663 -0.004194
(g-gl).g = 0.138E+00 g.g = 0.143E+00 gl.gl = 0.180E+00
g(Force) = 0.143E+00 g(Stress)= 0.000E+00 ortho =-0.204E-01
gamma = 0.77045
trial = 0.38363
opt step = 0.42181 (harmonic = 0.41981) maximal distance =0.05038543
next E = -111.522527 (d E = -0.02628)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1152493E-04 (-0.7770734E-02)
number of electron 53.9999977 magnetization 1.7674339
augmentation part 2.3781988 magnetization 0.1818265
free energy = -0.111522339803E+03 energy without entropy= -0.111504482398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2919480E-03 (-0.1699576E-03)
number of electron 53.9999977 magnetization 1.7670398
augmentation part 2.3779754 magnetization 0.1824072
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9446
0.9446
free energy = -0.111522631751E+03 energy without entropy= -0.111504668469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1206797E-04 (-0.9200540E-05)
number of electron 53.9999977 magnetization 1.7670511
augmentation part 2.3776249 magnetization 0.1769193
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
0.9842 0.3901
free energy = -0.111522643819E+03 energy without entropy= -0.111505379956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5254429E-04 (-0.4376988E-05)
number of electron 53.9999977 magnetization 1.7667731
augmentation part 2.3780914 magnetization 0.1807674
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9826
1.6514 0.9214 0.3748
free energy = -0.111522696364E+03 energy without entropy= -0.111504839230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5802892E-04 (-0.5304900E-05)
number of electron 53.9999977 magnetization 1.7662201
augmentation part 2.3783517 magnetization 0.1840021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0688
1.9047 1.0902 0.6401 0.6401
free energy = -0.111522754392E+03 energy without entropy= -0.111504479586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2659670E-05 (-0.4615818E-05)
number of electron 53.9999977 magnetization 1.7662201
augmentation part 2.3783517 magnetization 0.1840021
free energy = -0.111522751733E+03 energy without entropy= -0.111506470174E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3390 2 -59.2358 3 -59.4902 4 -59.9443 5 -59.3444
6 -60.0087 7 -42.5964 8 -42.5335 9 -42.4166 10 -42.2566
11 -42.3001 12 -42.2054 13 -42.2123 14 -41.5132 15 -41.6394
16 -42.3622 17 -42.3562 18 -42.3192 19 -80.9734 20 -79.7938
21 -80.9934
E-fermi : -4.6304 XC(G=0): -0.2842 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8464 1.00000
2 -25.3112 1.00000
3 -24.5382 1.00000
4 -19.4490 1.00000
5 -17.4109 1.00000
6 -17.1146 1.00000
7 -15.8036 1.00000
8 -14.6895 1.00000
9 -13.3245 1.00000
10 -12.1163 1.00000
11 -11.9722 1.00000
12 -11.3722 1.00000
13 -11.3428 1.00000
14 -11.0351 1.00000
15 -10.8003 1.00000
16 -10.7756 1.00000
17 -10.4734 1.00000
18 -10.4298 1.00000
19 -9.6358 1.00000
20 -9.0547 1.00000
21 -8.1949 1.00000
22 -7.8520 1.00000
23 -7.6087 1.00000
24 -7.4461 1.00000
25 -7.1898 1.00000
26 -6.5330 1.00000
27 -5.4936 1.00000
28 -4.7372 0.88830
29 -2.1023 -0.00000
30 -0.7114 -0.00000
31 -0.5579 -0.00000
32 -0.3817 -0.00000
33 -0.2703 -0.00000
34 -0.1776 -0.00000
35 -0.1066 -0.00000
36 0.0996 -0.00000
37 0.1248 -0.00000
38 0.1875 -0.00000
39 0.2502 -0.00000
40 0.2870 -0.00000
41 0.3088 -0.00000
42 0.3431 -0.00000
43 0.3822 -0.00000
44 0.4096 -0.00000
45 0.4325 -0.00000
46 0.4837 -0.00000
47 0.5027 -0.00000
48 0.5285 -0.00000
49 0.5396 -0.00000
50 0.5699 -0.00000
51 0.6072 -0.00000
52 0.6163 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7556 1.00000
2 -25.2199 1.00000
3 -23.6339 1.00000
4 -19.4021 1.00000
5 -17.3852 1.00000
6 -17.0941 1.00000
7 -15.4736 1.00000
8 -14.6196 1.00000
9 -13.2103 1.00000
10 -12.0652 1.00000
11 -11.8965 1.00000
12 -11.3469 1.00000
13 -11.2838 1.00000
14 -10.9991 1.00000
15 -10.7608 1.00000
16 -10.4136 1.00000
17 -10.3357 1.00000
18 -10.1334 1.00000
19 -9.1993 1.00000
20 -8.9016 1.00000
21 -8.0443 1.00000
22 -7.7483 1.00000
23 -7.4824 1.00000
24 -7.3981 1.00000
25 -7.0993 1.00000
26 -5.0820 1.00318
27 -4.5223 0.10852
28 -3.2017 -0.00000
29 -2.0525 -0.00000
30 -0.6167 -0.00000
31 -0.4460 -0.00000
32 -0.2594 -0.00000
33 -0.1584 -0.00000
34 -0.0515 -0.00000
35 0.0492 -0.00000
36 0.1998 -0.00000
37 0.2342 -0.00000
38 0.3048 -0.00000
39 0.3409 -0.00000
40 0.3740 -0.00000
41 0.4439 -0.00000
42 0.4528 -0.00000
43 0.4867 -0.00000
44 0.4980 -0.00000
45 0.5356 -0.00000
46 0.5847 -0.00000
47 0.6068 -0.00000
48 0.6249 -0.00000
49 0.6331 -0.00000
50 0.6693 -0.00000
51 0.6835 -0.00000
52 0.7199 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.731 27.535 -0.002 0.010 0.002 -0.003 0.019 0.003
27.535 38.432 -0.002 0.014 0.002 -0.004 0.026 0.004
-0.002 -0.002 4.376 0.003 -0.000 8.165 0.006 -0.001
0.010 0.014 0.003 4.377 0.003 0.006 8.165 0.005
0.002 0.002 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.165 0.006 -0.001 15.242 0.010 -0.001
0.019 0.026 0.006 8.165 0.005 0.010 15.243 0.009
0.003 0.004 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.670 27.452 -0.010 -0.008 -0.005 -0.018 -0.016 -0.010
27.452 38.316 -0.013 -0.012 -0.007 -0.025 -0.021 -0.014
-0.010 -0.013 4.354 -0.002 -0.002 8.123 -0.004 -0.004
-0.008 -0.012 -0.002 4.346 -0.002 -0.004 8.108 -0.004
-0.005 -0.007 -0.002 -0.002 4.353 -0.004 -0.004 8.121
-0.018 -0.025 8.123 -0.004 -0.004 15.165 -0.008 -0.007
-0.016 -0.021 -0.004 8.108 -0.004 -0.008 15.138 -0.007
-0.010 -0.014 -0.004 -0.004 8.121 -0.007 -0.007 15.162
total augmentation occupancy for first ion, spin component: 1
8.936 -4.443 -1.561 -1.363 -1.916 0.608 0.426 0.752
-4.443 2.519 1.101 0.845 1.314 -0.386 -0.212 -0.468
-1.561 1.101 5.054 -0.799 -0.262 -1.601 0.278 0.144
-1.363 0.845 -0.799 2.611 -0.299 0.278 -0.594 0.089
-1.916 1.314 -0.262 -0.299 4.704 0.143 0.089 -1.457
0.608 -0.386 -1.601 0.278 0.143 0.534 -0.089 -0.060
0.426 -0.212 0.278 -0.594 0.089 -0.089 0.158 -0.018
0.752 -0.468 0.144 0.089 -1.457 -0.060 -0.018 0.479
total augmentation occupancy for first ion, spin component: 2
0.563 -0.354 0.018 -0.046 0.009 -0.014 -0.017 -0.009
-0.354 0.290 0.077 0.255 0.074 -0.002 -0.010 -0.004
0.018 0.077 0.172 0.168 0.071 -0.045 -0.001 -0.006
-0.046 0.255 0.168 0.541 0.159 -0.004 -0.052 -0.005
0.009 0.074 0.071 0.159 0.156 -0.006 -0.003 -0.042
-0.014 -0.002 -0.045 -0.004 -0.006 0.015 -0.003 -0.000
-0.017 -0.010 -0.001 -0.052 -0.003 -0.003 0.009 -0.003
-0.009 -0.004 -0.006 -0.005 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1062.90063 1771.75334 245.80100 240.84930 -410.52205 -263.87701
Hartree 1714.15076 2181.71498 1088.26728 132.85576 -319.49933 -205.76310
E(xc) -214.34394 -213.17491 -214.14649 0.74839 -0.15666 -0.07867
Local -3341.66377 -4495.50815 -1926.24197 -365.96825 726.24553 466.34498
n-local -84.97898 -84.46024 -94.53299 -1.31345 -2.82227 -2.34273
augment 12.86320 12.22557 16.35506 0.18971 0.54258 0.51075
Kinetic 847.44752 822.62207 879.37851 -7.72532 6.54239 4.95582
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6804313 -3.8831841 -4.1754540 -0.3638557 0.3301932 -0.2499563
in kB -0.3578772 -0.5184625 -0.5574848 -0.0485801 0.0440857 -0.0333729
external PRESSURE = -0.4779415 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.122E+03 -.463E+02 -.697E+02 0.121E+03 0.473E+02 0.683E+02 0.564E+00 -.109E+01 0.128E+01 -.911E-02 -.140E-01 -.215E-01
-.621E+02 0.388E+02 0.988E+02 0.613E+02 -.415E+02 -.983E+02 0.618E+00 0.221E+01 -.519E+00 0.194E-01 0.176E-01 -.442E-01
-.128E+03 -.134E+03 0.807E+01 0.129E+03 0.135E+03 -.801E+01 -.868E+00 -.436E+00 0.286E+00 0.233E-01 0.316E-01 -.203E-01
0.852E+02 0.155E+03 -.899E+02 -.901E+02 -.158E+03 0.928E+02 0.510E+01 0.402E+01 -.314E+01 -.244E-01 -.398E-01 0.978E-02
-.515E+02 -.111E+03 0.151E+02 0.528E+02 0.115E+03 -.158E+02 -.105E+01 -.434E+01 0.605E+00 -.508E-01 -.963E-01 0.730E-02
0.116E+03 -.164E+03 -.806E+01 -.119E+03 0.170E+03 0.803E+01 0.304E+01 -.625E+01 0.260E-01 -.386E-01 0.295E-01 -.799E-02
-.159E+01 0.136E+02 0.746E+02 0.554E+00 -.149E+02 -.795E+02 0.118E+01 0.146E+01 0.514E+01 0.658E-03 -.822E-04 -.105E-01
-.283E+02 -.560E+02 0.378E+02 0.297E+02 0.595E+02 -.411E+02 -.124E+01 -.415E+01 0.337E+01 0.264E-02 0.477E-02 -.324E-02
-.319E+02 -.314E+02 -.542E+02 0.328E+02 0.324E+02 0.590E+02 -.904E+00 -.103E+01 -.529E+01 0.687E-02 0.889E-02 -.220E-02
-.155E+02 0.749E+02 -.282E+02 0.177E+02 -.800E+02 0.299E+02 -.214E+01 0.509E+01 -.161E+01 -.207E-02 -.746E-02 0.192E-02
0.319E+02 -.373E+01 -.690E+02 -.338E+02 0.645E+01 0.735E+02 0.206E+01 -.276E+01 -.446E+01 -.653E-02 -.722E-02 0.469E-02
0.600E+02 0.378E+02 0.308E+02 -.645E+02 -.386E+02 -.346E+02 0.437E+01 0.771E+00 0.367E+01 -.604E-02 -.643E-02 -.784E-03
-.594E+02 0.884E+01 0.532E+00 0.641E+02 -.103E+02 -.480E+00 -.478E+01 0.153E+01 -.104E+00 -.190E-01 -.609E-02 0.106E-02
0.558E+01 -.375E+02 0.532E+02 -.622E+01 0.400E+02 -.578E+02 0.637E+00 -.255E+01 0.463E+01 -.411E-02 -.136E-01 0.113E-01
0.273E+01 -.470E+02 -.450E+02 -.316E+01 0.505E+02 0.493E+02 0.350E+00 -.341E+01 -.416E+01 -.399E-02 -.159E-01 -.908E-02
0.794E+02 -.138E+02 0.446E+01 -.854E+02 0.133E+02 -.485E+01 0.577E+01 0.602E+00 0.455E+00 -.774E-02 0.311E-02 -.102E-02
0.299E+01 -.540E+02 -.578E+02 -.174E+01 0.567E+02 0.626E+02 -.132E+01 -.283E+01 -.467E+01 -.785E-02 0.726E-02 0.100E-02
0.174E+01 -.577E+02 0.498E+02 0.197E+00 0.608E+02 -.543E+02 -.185E+01 -.312E+01 0.437E+01 -.592E-02 0.602E-02 -.349E-02
-.183E+03 0.147E+03 0.407E+02 0.210E+03 -.162E+03 -.565E+02 -.276E+02 0.147E+02 0.159E+02 -.660E-02 -.828E-01 -.257E-01
0.131E+03 0.162E+03 -.179E+02 -.154E+03 -.197E+03 0.221E+02 0.230E+02 0.353E+02 -.419E+01 0.108E-01 0.158E-01 -.228E-02
0.144E+03 0.559E+02 0.102E+02 -.161E+03 -.845E+02 -.142E+02 0.169E+02 0.289E+02 0.426E+01 -.805E-01 -.665E-03 -.334E-01
-----------------------------------------------------------------------------------------------
-.216E+02 -.624E+02 -.157E+02 0.000E+00 0.142E-13 0.355E-14 0.218E+02 0.626E+02 0.158E+02 -.210E+00 -.166E+00 -.149E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.93679 10.08769 10.62176 -0.111284 -0.087059 -0.134321
6.83400 10.98251 9.23097 -0.150828 -0.481982 0.012587
7.46318 12.11365 9.57143 -0.041652 0.708666 0.329515
4.92304 7.70835 11.36369 0.189854 0.139206 -0.208297
24.51221 10.18150 9.69587 0.162599 -0.134684 -0.101786
3.79049 11.77591 10.43091 0.069513 -0.185624 -0.007490
6.59646 10.69961 8.18929 0.139911 0.244380 0.183341
7.72505 12.94203 8.88228 0.141214 -0.586926 0.090743
7.64190 12.32590 10.64775 -0.031930 0.005568 -0.487200
5.33296 6.74029 11.67243 0.037454 -0.026409 0.054358
4.53729 8.25846 12.23615 0.088311 -0.039301 0.050295
4.09379 7.55759 10.66534 -0.149076 -0.095190 -0.080798
25.58508 9.84197 9.71609 -0.062187 0.038840 -0.048816
24.38406 10.72022 8.72900 -0.006574 -0.058714 0.019120
24.44190 10.88707 10.54834 -0.082461 0.067115 0.138834
2.70770 11.66701 10.34906 -0.235699 0.128763 0.071179
4.05527 12.31920 11.35076 -0.082988 -0.073526 0.120174
4.15492 12.36986 9.58323 0.086321 -0.008511 -0.193117
5.97502 8.43671 10.68582 0.029704 0.083482 0.049123
23.75809 9.05672 9.82947 -0.009624 0.079399 -0.017121
4.32431 10.44384 10.42133 0.019423 0.282506 0.159677
-----------------------------------------------------------------------------------
total drift: -0.003613 -0.016554 -0.046097
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5227517328 eV
energy without entropy= -111.5064701737 energy(sigma->0) = -111.51732455
d Force = 0.1930464E-03[-0.313E-04, 0.417E-03] d Energy = 0.4333064E-03-0.240E-03
d Force = 0.4569950E+00[ 0.458E+00, 0.456E+00] d Ewald = 0.4569954E+00-0.348E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2139976E-01 (-0.3593819E+00)
number of electron 53.9999958 magnetization 1.7612322
augmentation part 2.3836445 magnetization 0.2390823
free energy = -0.111544154153E+03 energy without entropy= -0.111519231606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4955019E-03 (-0.9027935E-02)
number of electron 53.9999960 magnetization 1.7633064
augmentation part 2.3717645 magnetization 0.1103997
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3470
0.3470
free energy = -0.111543658651E+03 energy without entropy= -0.111538124648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3004670E-02 (-0.9147083E-03)
number of electron 53.9999959 magnetization 1.7650041
augmentation part 2.3764388 magnetization 0.1480459
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6469
0.6469 0.6469
free energy = -0.111546663321E+03 energy without entropy= -0.111532691748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2282512E-02 (-0.6337737E-03)
number of electron 53.9999958 magnetization 1.7618829
augmentation part 2.3898384 magnetization 0.3119086
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6305
1.0573 0.4171 0.4171
free energy = -0.111548945834E+03 energy without entropy= -0.111516880733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4163536E-02 (-0.3554713E-03)
number of electron 53.9999959 magnetization 1.7616444
augmentation part 2.3761348 magnetization 0.1475961
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8028
1.2344 1.2344 0.3712 0.3712
free energy = -0.111544782297E+03 energy without entropy= -0.111531034566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3092793E-02 (-0.2709734E-03)
number of electron 53.9999959 magnetization 1.7612736
augmentation part 2.3773097 magnetization 0.1539976
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0641
1.8763 1.8763 0.8234 0.3723 0.3723
free energy = -0.111547875091E+03 energy without entropy= -0.111533041926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2104130E-03 (-0.1268599E-03)
number of electron 53.9999959 magnetization 1.7607012
augmentation part 2.3795083 magnetization 0.1822587
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0392
1.8599 1.8599 0.9644 0.8083 0.3713 0.3713
free energy = -0.111547664678E+03 energy without entropy= -0.111529147707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7835476E-03 (-0.1582595E-03)
number of electron 53.9999959 magnetization 1.7609534
augmentation part 2.3791219 magnetization 0.1776510
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0195
1.8977 1.4370 1.4370 0.3708 0.3708 0.9535 0.6699
free energy = -0.111548448225E+03 energy without entropy= -0.111530680805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2141532E-03 (-0.6411557E-04)
number of electron 53.9999959 magnetization 1.7609915
augmentation part 2.3796118 magnetization 0.1819552
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
1.9910 1.9910 2.2006 0.3707 0.3707 0.9046 0.9046 0.6641
free energy = -0.111548662379E+03 energy without entropy= -0.111530259639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1875425E-03 (-0.1480317E-03)
number of electron 53.9999959 magnetization 1.7607202
augmentation part 2.3794699 magnetization 0.1805675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
2.2288 2.2288 2.3137 0.3708 0.3708 0.9687 0.9687 0.7286 0.6534
free energy = -0.111548474836E+03 energy without entropy= -0.111530212664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 11) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1849528E-03 (-0.5819466E-04)
number of electron 53.9999959 magnetization 1.7604292
augmentation part 2.3792336 magnetization 0.1777830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
2.3188 2.3188 2.3341 1.0175 1.0175 0.3707 0.3707 0.7381 0.7381 0.6260
free energy = -0.111548659789E+03 energy without entropy= -0.111530724674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 12) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1605808E-03 (-0.1674129E-04)
number of electron 53.9999959 magnetization 1.7600969
augmentation part 2.3793529 magnetization 0.1786193
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
2.3223 2.3223 2.3808 1.2453 1.2453 0.3707 0.3707 0.8841 0.8841 0.6392
0.6392
free energy = -0.111548820370E+03 energy without entropy= -0.111530733915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2043757E-03 (-0.8227350E-06)
number of electron 53.9999959 magnetization 1.7596743
augmentation part 2.3794713 magnetization 0.1795989
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
2.3210 2.3210 2.4588 1.5652 1.3980 0.3707 0.3707 1.0048 1.0048 0.7846
0.6609 0.6211
free energy = -0.111549024745E+03 energy without entropy= -0.111530772440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 14) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6621782E-04 (-0.9911976E-06)
number of electron 53.9999959 magnetization 1.7594518
augmentation part 2.3794774 magnetization 0.1793303
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
2.3196 2.3196 2.5477 1.9453 0.3707 0.3707 1.2508 0.9977 0.9977 0.8103
0.7904 0.6522 0.6201
free energy = -0.111549090963E+03 energy without entropy= -0.111530837089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3129270E-04 (-0.2603134E-06)
number of electron 53.9999959 magnetization 1.7592091
augmentation part 2.3794484 magnetization 0.1786059
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
2.3226 2.3226 2.5505 1.9464 1.2495 1.2495 0.3707 0.3707 0.9693 0.9693
0.7636 0.6467 0.6484 0.6484
free energy = -0.111549122256E+03 energy without entropy= -0.111530923434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 16) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.3204898E-04 (-0.1375279E-06)
number of electron 53.9999959 magnetization 1.7588620
augmentation part 2.3794620 magnetization 0.1783585
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
2.3207 2.3207 2.6295 1.9920 1.5745 1.5745 0.3707 0.3707 1.0189 1.0189
0.8257 0.8257 0.6203 0.6191 0.6191
free energy = -0.111549154305E+03 energy without entropy= -0.111530943613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4060153E-04 (-0.1099218E-06)
number of electron 53.9999959 magnetization 1.7586102
augmentation part 2.3794583 magnetization 0.1780980
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
2.3234 2.3234 2.6726 2.1720 2.0332 1.4597 0.3707 0.3707 0.9470 0.9470
0.9891 0.8268 0.7521 0.6211 0.6173 0.6173
free energy = -0.111549194906E+03 energy without entropy= -0.111530985100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 18) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2542691E-04 (-0.8696008E-07)
number of electron 53.9999959 magnetization 1.7582092
augmentation part 2.3794597 magnetization 0.1777068
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
3.3491 2.3230 2.3230 2.5601 1.8530 1.4082 1.1050 1.1050 0.3707 0.3707
1.0566 0.9227 0.9227 0.6987 0.6325 0.5874 0.5874
free energy = -0.111549220333E+03 energy without entropy= -0.111531009928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 19) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3476896E-04 (-0.7874432E-07)
number of electron 53.9999959 magnetization 1.7580101
augmentation part 2.3794569 magnetization 0.1773967
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
4.7127 2.3229 2.3229 2.5719 1.8736 1.2859 1.2859 1.1123 1.1123 0.3707
0.3707 0.9414 0.9414 0.8689 0.6596 0.6368 0.5873 0.5873
free energy = -0.111549255102E+03 energy without entropy= -0.111531056690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 20) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1476093E-04 (-0.2641760E-07)
number of electron 53.9999959 magnetization 1.7578769
augmentation part 2.3794671 magnetization 0.1773431
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
5.3157 2.3229 2.3229 2.5490 1.8190 1.6602 1.1389 1.1389 1.3152 0.3707
0.3707 0.9841 0.9841 0.8410 0.7769 0.6345 0.6345 0.5873 0.5873
free energy = -0.111549269863E+03 energy without entropy= -0.111531061361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8907195E-05 (-0.1029747E-07)
number of electron 53.9999959 magnetization 1.7578769
augmentation part 2.3794671 magnetization 0.1773431
free energy = -0.111549278770E+03 energy without entropy= -0.111531070151E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3331 2 -59.2448 3 -59.4834 4 -59.9908 5 -59.3186
6 -60.0182 7 -42.6118 8 -42.6861 9 -42.4870 10 -42.2410
11 -42.2789 12 -42.1830 13 -42.1928 14 -41.5085 15 -41.5963
16 -42.3379 17 -42.3716 18 -42.3147 19 -81.0314 20 -79.7662
21 -81.0015
E-fermi : -4.6094 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 -25.8933 1.00000
2 -25.3563 1.00000
3 -24.4914 1.00000
4 -19.4042 1.00000
5 -17.4254 1.00000
6 -17.1267 1.00000
7 -15.7830 1.00000
8 -14.7654 1.00000
9 -13.3427 1.00000
10 -12.1550 1.00000
11 -12.0028 1.00000
12 -11.3911 1.00000
13 -11.3533 1.00000
14 -11.0501 1.00000
15 -10.7812 1.00000
16 -10.7725 1.00000
17 -10.4578 1.00000
18 -10.3999 1.00000
19 -9.6032 1.00000
20 -9.0833 1.00000
21 -8.2141 1.00000
22 -7.8712 1.00000
23 -7.6511 1.00000
24 -7.4377 1.00000
25 -7.2087 1.00000
26 -6.5165 1.00000
27 -5.4688 1.00000
28 -4.7125 0.87850
29 -2.1601 -0.00000
30 -0.6960 -0.00000
31 -0.5555 -0.00000
32 -0.3753 -0.00000
33 -0.2547 -0.00000
34 -0.1644 -0.00000
35 -0.0897 -0.00000
36 0.1097 -0.00000
37 0.1334 -0.00000
38 0.1954 -0.00000
39 0.2614 -0.00000
40 0.3017 -0.00000
41 0.3185 -0.00000
42 0.3714 -0.00000
43 0.4006 -0.00000
44 0.4321 -0.00000
45 0.4489 -0.00000
46 0.5025 -0.00000
47 0.5243 -0.00000
48 0.5435 -0.00000
49 0.5563 -0.00000
50 0.5791 -0.00000
51 0.6090 -0.00000
52 0.6283 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8032 1.00000
2 -25.2663 1.00000
3 -23.5862 1.00000
4 -19.3583 1.00000
5 -17.3993 1.00000
6 -17.1065 1.00000
7 -15.4549 1.00000
8 -14.6962 1.00000
9 -13.2303 1.00000
10 -12.1047 1.00000
11 -11.9296 1.00000
12 -11.3678 1.00000
13 -11.2922 1.00000
14 -11.0134 1.00000
15 -10.7665 1.00000
16 -10.3991 1.00000
17 -10.3101 1.00000
18 -10.1089 1.00000
19 -9.1679 1.00000
20 -8.9264 1.00000
21 -8.0671 1.00000
22 -7.7661 1.00000
23 -7.5252 1.00000
24 -7.3918 1.00000
25 -7.1226 1.00000
26 -5.0570 1.00344
27 -4.5050 0.11806
28 -3.1722 -0.00000
29 -2.1113 -0.00000
30 -0.6095 -0.00000
31 -0.4594 -0.00000
32 -0.2686 -0.00000
33 -0.1709 -0.00000
34 -0.0606 -0.00000
35 0.0583 -0.00000
36 0.2100 -0.00000
37 0.2413 -0.00000
38 0.3062 -0.00000
39 0.3477 -0.00000
40 0.3948 -0.00000
41 0.4247 -0.00000
42 0.4461 -0.00000
43 0.4884 -0.00000
44 0.5002 -0.00000
45 0.5387 -0.00000
46 0.5848 -0.00000
47 0.6127 -0.00000
48 0.6243 -0.00000
49 0.6309 -0.00000
50 0.6745 -0.00000
51 0.6890 -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
19.731 27.536 -0.002 0.010 0.002 -0.004 0.019 0.003
27.536 38.434 -0.003 0.014 0.002 -0.006 0.026 0.004
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.006 -0.001
0.010 0.014 0.003 4.377 0.003 0.006 8.166 0.005
0.002 0.002 -0.000 0.003 4.376 -0.001 0.005 8.164
-0.004 -0.006 8.166 0.006 -0.001 15.245 0.010 -0.001
0.019 0.026 0.006 8.166 0.005 0.010 15.245 0.009
0.003 0.004 -0.001 0.005 8.164 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.671 27.453 -0.010 -0.008 -0.005 -0.019 -0.016 -0.010
27.453 38.319 -0.014 -0.012 -0.008 -0.027 -0.022 -0.014
-0.010 -0.014 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.012 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.005 -0.008 -0.002 -0.002 4.354 -0.004 -0.004 8.123
-0.019 -0.027 8.125 -0.004 -0.004 15.168 -0.008 -0.007
-0.016 -0.022 -0.004 8.109 -0.004 -0.008 15.140 -0.007
-0.010 -0.014 -0.004 -0.004 8.123 -0.007 -0.007 15.164
total augmentation occupancy for first ion, spin component: 1
9.099 -4.539 -1.664 -1.353 -1.916 0.649 0.421 0.753
-4.539 2.572 1.165 0.837 1.314 -0.411 -0.209 -0.468
-1.664 1.165 5.192 -0.799 -0.282 -1.652 0.278 0.152
-1.353 0.837 -0.799 2.629 -0.323 0.278 -0.599 0.098
-1.916 1.314 -0.282 -0.323 4.746 0.151 0.098 -1.472
0.649 -0.411 -1.652 0.278 0.151 0.554 -0.089 -0.064
0.421 -0.209 0.278 -0.599 0.098 -0.089 0.160 -0.022
0.753 -0.468 0.152 0.098 -1.472 -0.064 -0.022 0.484
total augmentation occupancy for first ion, spin component: 2
0.564 -0.356 0.016 -0.046 0.009 -0.014 -0.018 -0.009
-0.356 0.292 0.077 0.253 0.073 -0.002 -0.009 -0.004
0.016 0.077 0.172 0.167 0.071 -0.045 -0.001 -0.005
-0.046 0.253 0.167 0.538 0.159 -0.004 -0.051 -0.005
0.009 0.073 0.071 0.159 0.156 -0.006 -0.002 -0.041
-0.014 -0.002 -0.045 -0.004 -0.006 0.015 -0.003 -0.000
-0.018 -0.009 -0.001 -0.051 -0.002 -0.003 0.009 -0.003
-0.009 -0.004 -0.005 -0.005 -0.041 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1062.50591 1771.94002 245.31009 239.04658 -411.12843 -269.58029
Hartree 1714.57112 2181.33911 1086.83329 131.85604 -318.50542 -207.79347
E(xc) -214.34761 -213.21111 -214.15573 0.75250 -0.15891 -0.08970
Local -3342.07961 -4495.46260 -1923.77965 -363.27397 725.48782 473.12064
n-local -85.13206 -84.25261 -94.73614 -1.32522 -2.79023 -2.46526
augment 12.93559 12.24029 16.38907 0.18671 0.52761 0.57683
Kinetic 847.52731 822.59777 879.47882 -7.87487 6.45678 5.92210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0751938 -3.8649848 -3.7160931 -0.6322319 -0.1107812 -0.3091477
in kB -0.4105838 -0.5160326 -0.4961533 -0.0844123 -0.0147909 -0.0412758
external PRESSURE = -0.4742566 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.121E+03 -.480E+02 -.690E+02 0.120E+03 0.488E+02 0.675E+02 0.613E+00 -.696E+00 0.141E+01 0.565E-05 0.927E-04 0.181E-04
-.627E+02 0.372E+02 0.980E+02 0.622E+02 -.395E+02 -.973E+02 0.664E+00 0.238E+01 -.516E+00 -.350E-04 -.789E-04 0.873E-04
-.125E+03 -.132E+03 0.874E+01 0.126E+03 0.132E+03 -.874E+01 -.952E+00 -.856E+00 0.289E+00 -.674E-04 -.134E-03 0.247E-04
0.843E+02 0.155E+03 -.893E+02 -.893E+02 -.159E+03 0.923E+02 0.503E+01 0.405E+01 -.312E+01 -.138E-04 -.390E-04 -.640E-05
-.518E+02 -.111E+03 0.152E+02 0.530E+02 0.115E+03 -.159E+02 -.111E+01 -.428E+01 0.767E+00 0.167E-03 0.316E-03 -.290E-04
0.117E+03 -.164E+03 -.725E+01 -.120E+03 0.170E+03 0.712E+01 0.300E+01 -.630E+01 0.552E-01 0.112E-03 -.139E-03 0.139E-04
-.186E+01 0.139E+02 0.746E+02 0.858E+00 -.151E+02 -.796E+02 0.116E+01 0.149E+01 0.517E+01 0.868E-05 -.107E-04 0.174E-04
-.301E+02 -.557E+02 0.386E+02 0.318E+02 0.598E+02 -.424E+02 -.148E+01 -.426E+01 0.357E+01 -.193E-05 -.136E-04 -.508E-05
-.313E+02 -.316E+02 -.547E+02 0.322E+02 0.327E+02 0.599E+02 -.850E+00 -.104E+01 -.543E+01 -.146E-04 -.373E-04 -.668E-05
-.159E+02 0.746E+02 -.279E+02 0.180E+02 -.795E+02 0.295E+02 -.213E+01 0.503E+01 -.159E+01 0.144E-04 -.716E-04 0.644E-05
0.318E+02 -.297E+01 -.689E+02 -.337E+02 0.555E+01 0.733E+02 0.206E+01 -.265E+01 -.444E+01 -.873E-05 0.133E-04 0.205E-04
0.597E+02 0.380E+02 0.304E+02 -.640E+02 -.389E+02 -.339E+02 0.434E+01 0.812E+00 0.357E+01 -.264E-04 -.286E-04 -.289E-04
-.594E+02 0.884E+01 0.431E+00 0.642E+02 -.103E+02 -.349E+00 -.481E+01 0.153E+01 -.117E+00 0.312E-04 0.344E-04 -.783E-05
0.567E+01 -.377E+02 0.533E+02 -.635E+01 0.403E+02 -.580E+02 0.657E+00 -.260E+01 0.468E+01 0.207E-04 0.309E-04 -.893E-05
0.289E+01 -.468E+02 -.449E+02 -.331E+01 0.501E+02 0.491E+02 0.369E+00 -.335E+01 -.411E+01 0.160E-04 0.346E-04 0.130E-05
0.791E+02 -.139E+02 0.448E+01 -.850E+02 0.134E+02 -.487E+01 0.572E+01 0.579E+00 0.445E+00 0.337E-04 -.166E-04 0.336E-05
0.312E+01 -.542E+02 -.577E+02 -.187E+01 0.570E+02 0.626E+02 -.131E+01 -.286E+01 -.469E+01 0.142E-04 -.379E-04 -.234E-04
0.151E+01 -.573E+02 0.500E+02 0.418E+00 0.604E+02 -.545E+02 -.187E+01 -.307E+01 0.437E+01 0.152E-04 -.298E-04 0.186E-04
-.182E+03 0.147E+03 0.410E+02 0.209E+03 -.162E+03 -.569E+02 -.276E+02 0.145E+02 0.160E+02 0.112E-03 0.266E-03 -.384E-04
0.131E+03 0.161E+03 -.182E+02 -.154E+03 -.196E+03 0.225E+02 0.230E+02 0.351E+02 -.433E+01 0.769E-04 0.140E-03 -.293E-04
0.144E+03 0.553E+02 0.744E+01 -.161E+03 -.838E+02 -.111E+02 0.169E+02 0.288E+02 0.382E+01 0.138E-03 0.795E-04 0.111E-03
-----------------------------------------------------------------------------------------------
-.214E+02 -.624E+02 -.158E+02 0.568E-13 0.568E-13 0.533E-14 0.214E+02 0.623E+02 0.158E+02 0.598E-03 0.371E-03 0.138E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.92993 10.08952 10.62006 -0.085768 0.189366 -0.115304
6.83152 10.97882 9.23185 0.119476 0.091418 0.174049
7.46593 12.12206 9.56956 -0.440253 -0.317254 0.286658
4.93037 7.70863 11.35866 0.013902 0.015678 -0.116214
24.51469 10.18075 9.69216 0.083100 -0.143953 0.097260
3.78392 11.78131 10.43424 -0.017584 -0.199437 -0.069388
6.60097 10.69164 8.19197 0.152634 0.217337 0.114479
7.75502 12.92173 8.88502 0.210336 -0.189600 -0.234351
7.62932 12.33175 10.63940 0.024791 0.078615 -0.230987
5.34611 6.73815 11.66721 0.019178 0.094308 -0.006220
4.53875 8.24859 12.24088 0.153705 -0.071190 -0.079561
4.09229 7.54827 10.66395 0.007199 -0.046134 0.008024
25.58609 9.84280 9.71544 -0.035722 0.031950 -0.033100
24.38436 10.71996 8.73048 -0.025189 -0.008977 -0.066681
24.43998 10.88722 10.55000 -0.053175 -0.017227 0.028943
2.69731 11.67448 10.35251 -0.115942 0.122260 0.058410
4.04507 12.32688 11.35171 -0.059820 -0.036920 0.155820
4.15376 12.36823 9.58270 0.053714 -0.006442 -0.155705
5.97246 8.44846 10.68120 -0.000801 -0.191994 0.069056
23.75653 9.05653 9.82921 0.033109 0.132212 -0.032469
4.31911 10.45032 10.43277 -0.036891 0.255983 0.147281
-----------------------------------------------------------------------------------
total drift: 0.004475 -0.010818 -0.057045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5492787704 eV
energy without entropy= -111.5310701505 energy(sigma->0) = -111.54320923
d Force = 0.2626554E-01[ 0.114E-01, 0.412E-01] d Energy = 0.2652704E-01-0.261E-03
d Force = 0.6995820E+00[ 0.749E+00, 0.650E+00] d Ewald = 0.6989828E+00 0.599E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.026527 1 .order -0.026266 -0.041171 -0.011360
(g-gl).g = 0.833E-01 g.g = 0.106E+00 gl.gl = 0.143E+00
g(Force) = 0.106E+00 g(Stress)= 0.000E+00 ortho =-0.821E-03
gamma = 0.58430
trial = 0.39126
opt step = 0.53042 (harmonic = 0.54035) maximal distance =0.04063463
next E = -111.551311 (d E = -0.02856)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1586943E-02 (-0.4542644E-01)
number of electron 53.9999959 magnetization 1.7560370
augmentation part 2.3813931 magnetization 0.1970840
free energy = -0.111550856806E+03 energy without entropy= -0.111530158180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1383789E-03 (-0.1121842E-02)
number of electron 53.9999960 magnetization 1.7567751
augmentation part 2.3772264 magnetization 0.1533750
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3541
0.3541
free energy = -0.111550718427E+03 energy without entropy= -0.111536208726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3488779E-03 (-0.1122592E-03)
number of electron 53.9999959 magnetization 1.7571412
augmentation part 2.3791960 magnetization 0.1700545
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6922
0.8633 0.5212
free energy = -0.111551067305E+03 energy without entropy= -0.111533630915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2984364E-03 (-0.6024339E-04)
number of electron 53.9999959 magnetization 1.7560520
augmentation part 2.3827597 magnetization 0.2130056
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
1.1397 0.4588 0.4588
free energy = -0.111551365742E+03 energy without entropy= -0.111528859665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4591436E-03 (-0.4394129E-04)
number of electron 53.9999959 magnetization 1.7561450
augmentation part 2.3782896 magnetization 0.1600004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8799
1.6970 1.0460 0.3882 0.3882
free energy = -0.111550906598E+03 energy without entropy= -0.111534838191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3072169E-03 (-0.2954852E-04)
number of electron 53.9999959 magnetization 1.7559945
augmentation part 2.3795281 magnetization 0.1722260
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
1.8550 1.8550 0.8585 0.3918 0.3918
free energy = -0.111551213815E+03 energy without entropy= -0.111533500415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7766088E-04 (-0.1036032E-04)
number of electron 53.9999959 magnetization 1.7557748
augmentation part 2.3802860 magnetization 0.1818512
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0179
1.7642 1.7642 1.0428 0.7552 0.3905 0.3905
free energy = -0.111551291476E+03 energy without entropy= -0.111532363752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7424719E-04 (-0.1455978E-04)
number of electron 53.9999959 magnetization 1.7558658
augmentation part 2.3798006 magnetization 0.1758437
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
1.9950 1.3408 1.3408 0.9415 0.3896 0.3896 0.6709
free energy = -0.111551365723E+03 energy without entropy= -0.111533223508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1816298E-04 (-0.4895683E-05)
number of electron 53.9999959 magnetization 1.7558854
augmentation part 2.3799754 magnetization 0.1776031
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
1.8848 1.8848 2.1934 0.3895 0.3895 0.8893 0.8893 0.6645
free energy = -0.111551383886E+03 energy without entropy= -0.111532996328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4956905E-06 (-0.9150566E-05)
number of electron 53.9999959 magnetization 1.7558854
augmentation part 2.3799754 magnetization 0.1776031
free energy = -0.111551383390E+03 energy without entropy= -0.111532880868E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3320 2 -59.2488 3 -59.4821 4 -60.0074 5 -59.3096
6 -60.0222 7 -42.6179 8 -42.7413 9 -42.5138 10 -42.2338
11 -42.2702 12 -42.1737 13 -42.1842 14 -41.5037 15 -41.5869
16 -42.3300 17 -42.3779 18 -42.3141 19 -81.0529 20 -79.7541
21 -81.0050
E-fermi : -4.6022 XC(G=0): -0.2717 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9113 1.00000
2 -25.3716 1.00000
3 -24.4730 1.00000
4 -19.3896 1.00000
5 -17.4309 1.00000
6 -17.1307 1.00000
7 -15.7756 1.00000
8 -14.7923 1.00000
9 -13.3496 1.00000
10 -12.1691 1.00000
11 -12.0142 1.00000
12 -11.3979 1.00000
13 -11.3569 1.00000
14 -11.0553 1.00000
15 -10.7831 1.00000
16 -10.7615 1.00000
17 -10.4521 1.00000
18 -10.3899 1.00000
19 -9.5904 1.00000
20 -9.0946 1.00000
21 -8.2215 1.00000
22 -7.8787 1.00000
23 -7.6658 1.00000
24 -7.4354 1.00000
25 -7.2145 1.00000
26 -6.5087 1.00000
27 -5.4588 1.00000
28 -4.7046 0.87667
29 -2.1816 -0.00000
30 -0.6985 -0.00000
31 -0.5594 -0.00000
32 -0.3778 -0.00000
33 -0.2582 -0.00000
34 -0.1634 -0.00000
35 -0.0930 -0.00000
36 0.1115 -0.00000
37 0.1315 -0.00000
38 0.1981 -0.00000
39 0.2586 -0.00000
40 0.3001 -0.00000
41 0.3149 -0.00000
42 0.3603 -0.00000
43 0.3968 -0.00000
44 0.4283 -0.00000
45 0.4443 -0.00000
46 0.4959 -0.00000
47 0.5199 -0.00000
48 0.5414 -0.00000
49 0.5532 -0.00000
50 0.5797 -0.00000
51 0.6110 -0.00000
52 0.6214 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8214 1.00000
2 -25.2821 1.00000
3 -23.5684 1.00000
4 -19.3441 1.00000
5 -17.4047 1.00000
6 -17.1106 1.00000
7 -15.4484 1.00000
8 -14.7233 1.00000
9 -13.2379 1.00000
10 -12.1191 1.00000
11 -11.9420 1.00000
12 -11.3749 1.00000
13 -11.2954 1.00000
14 -11.0182 1.00000
15 -10.7683 1.00000
16 -10.3939 1.00000
17 -10.3017 1.00000
18 -10.0998 1.00000
19 -9.1559 1.00000
20 -8.9366 1.00000
21 -8.0758 1.00000
22 -7.7732 1.00000
23 -7.5409 1.00000
24 -7.3891 1.00000
25 -7.1304 1.00000
26 -5.0475 1.00359
27 -4.4984 0.11974
28 -3.1628 -0.00000
29 -2.1329 -0.00000
30 -0.6020 -0.00000
31 -0.4541 -0.00000
32 -0.2606 -0.00000
33 -0.1583 -0.00000
34 -0.0516 -0.00000
35 0.0671 -0.00000
36 0.2091 -0.00000
37 0.2613 -0.00000
38 0.3175 -0.00000
39 0.3540 -0.00000
40 0.3924 -0.00000
41 0.4446 -0.00000
42 0.4629 -0.00000
43 0.4988 -0.00000
44 0.5193 -0.00000
45 0.5484 -0.00000
46 0.6058 -0.00000
47 0.6219 -0.00000
48 0.6305 -0.00000
49 0.6419 -0.00000
50 0.6775 -0.00000
51 0.6964 -0.00000
52 0.7353 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.732 27.537 -0.002 0.010 0.002 -0.005 0.019 0.003
27.537 38.434 -0.003 0.014 0.002 -0.007 0.026 0.004
-0.002 -0.003 4.377 0.003 -0.000 8.167 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.166 0.005
0.002 0.002 -0.000 0.003 4.376 -0.001 0.005 8.164
-0.005 -0.007 8.167 0.005 -0.001 15.246 0.010 -0.001
0.019 0.026 0.005 8.166 0.005 0.010 15.245 0.009
0.003 0.004 -0.001 0.005 8.164 -0.001 0.009 15.241
pseudopotential strength for first ion, spin component: 2
19.672 27.454 -0.010 -0.008 -0.005 -0.020 -0.016 -0.010
27.454 38.320 -0.015 -0.012 -0.008 -0.027 -0.022 -0.015
-0.010 -0.015 4.355 -0.002 -0.002 8.126 -0.004 -0.004
-0.008 -0.012 -0.002 4.347 -0.002 -0.004 8.110 -0.004
-0.005 -0.008 -0.002 -0.002 4.354 -0.004 -0.004 8.123
-0.020 -0.027 8.126 -0.004 -0.004 15.170 -0.008 -0.007
-0.016 -0.022 -0.004 8.110 -0.004 -0.008 15.141 -0.007
-0.010 -0.015 -0.004 -0.004 8.123 -0.007 -0.007 15.165
total augmentation occupancy for first ion, spin component: 1
9.157 -4.573 -1.701 -1.349 -1.915 0.663 0.420 0.753
-4.573 2.590 1.188 0.833 1.313 -0.420 -0.208 -0.468
-1.701 1.188 5.242 -0.799 -0.289 -1.671 0.278 0.155
-1.349 0.833 -0.799 2.635 -0.332 0.278 -0.601 0.101
-1.915 1.313 -0.289 -0.332 4.761 0.154 0.101 -1.478
0.663 -0.420 -1.671 0.278 0.154 0.561 -0.089 -0.065
0.420 -0.208 0.278 -0.601 0.101 -0.089 0.161 -0.023
0.753 -0.468 0.155 0.101 -1.478 -0.065 -0.023 0.486
total augmentation occupancy for first ion, spin component: 2
0.564 -0.356 0.016 -0.046 0.010 -0.013 -0.018 -0.009
-0.356 0.292 0.077 0.252 0.073 -0.002 -0.009 -0.004
0.016 0.077 0.172 0.167 0.071 -0.045 -0.001 -0.005
-0.046 0.252 0.167 0.536 0.159 -0.004 -0.051 -0.005
0.010 0.073 0.071 0.159 0.156 -0.006 -0.002 -0.041
-0.013 -0.002 -0.045 -0.004 -0.006 0.015 -0.003 -0.000
-0.018 -0.009 -0.001 -0.051 -0.002 -0.003 0.009 -0.003
-0.009 -0.004 -0.005 -0.005 -0.041 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1062.38261 1771.97041 245.13000 238.38098 -411.30666 -271.62297
Hartree 1714.67287 2181.24783 1086.38036 131.48890 -318.16854 -208.49578
E(xc) -214.34764 -213.22367 -214.15917 0.75366 -0.16075 -0.09275
Local -3342.19212 -4495.45746 -1922.98653 -362.28928 725.21789 475.48778
n-local -85.16839 -84.15785 -94.78976 -1.33229 -2.77019 -2.51538
augment 12.95824 12.24141 16.39662 0.18671 0.51830 0.60543
Kinetic 847.53592 822.56909 879.50675 -7.91139 6.39638 6.30588
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2143589 -3.8661008 -3.5775908 -0.7227127 -0.2735653 -0.3277891
in kB -0.4291644 -0.5161816 -0.4776612 -0.0964928 -0.0365250 -0.0437647
external PRESSURE = -0.4743357 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.121E+03 -.485E+02 -.687E+02 0.120E+03 0.494E+02 0.672E+02 0.622E+00 -.563E+00 0.143E+01 0.617E-03 -.148E-02 0.291E-03
-.629E+02 0.367E+02 0.977E+02 0.625E+02 -.388E+02 -.970E+02 0.681E+00 0.244E+01 -.520E+00 -.164E-02 -.535E-02 0.212E-02
-.124E+03 -.131E+03 0.898E+01 0.125E+03 0.131E+03 -.900E+01 -.984E+00 -.100E+01 0.292E+00 0.223E-02 -.540E-03 0.326E-03
0.839E+02 0.156E+03 -.891E+02 -.890E+02 -.160E+03 0.921E+02 0.500E+01 0.406E+01 -.312E+01 0.188E-02 -.429E-03 -.480E-03
-.519E+02 -.110E+03 0.152E+02 0.530E+02 0.114E+03 -.159E+02 -.114E+01 -.425E+01 0.828E+00 0.505E-02 0.531E-02 -.677E-02
0.117E+03 -.164E+03 -.696E+01 -.120E+03 0.170E+03 0.680E+01 0.299E+01 -.632E+01 0.651E-01 0.240E-02 -.366E-02 0.164E-02
-.196E+01 0.140E+02 0.746E+02 0.968E+00 -.153E+02 -.796E+02 0.115E+01 0.150E+01 0.518E+01 0.592E-04 -.618E-03 0.885E-03
-.307E+02 -.555E+02 0.388E+02 0.325E+02 0.598E+02 -.428E+02 -.157E+01 -.429E+01 0.364E+01 0.339E-03 -.371E-03 0.378E-03
-.311E+02 -.317E+02 -.548E+02 0.320E+02 0.328E+02 0.602E+02 -.830E+00 -.104E+01 -.549E+01 0.137E-03 -.419E-03 -.274E-03
-.160E+02 0.745E+02 -.278E+02 0.181E+02 -.793E+02 0.294E+02 -.212E+01 0.501E+01 -.159E+01 0.268E-03 -.938E-04 -.603E-04
0.317E+02 -.270E+01 -.689E+02 -.336E+02 0.524E+01 0.732E+02 0.206E+01 -.261E+01 -.443E+01 0.451E-03 0.238E-03 -.113E-04
0.596E+02 0.381E+02 0.302E+02 -.639E+02 -.390E+02 -.337E+02 0.432E+01 0.826E+00 0.353E+01 0.266E-03 -.143E-04 -.380E-03
-.594E+02 0.884E+01 0.395E+00 0.642E+02 -.104E+02 -.302E+00 -.482E+01 0.154E+01 -.122E+00 0.142E-02 0.335E-03 -.190E-03
0.571E+01 -.377E+02 0.533E+02 -.640E+01 0.404E+02 -.581E+02 0.664E+00 -.261E+01 0.469E+01 0.148E-03 0.848E-03 -.108E-02
0.295E+01 -.467E+02 -.449E+02 -.337E+01 0.500E+02 0.490E+02 0.375E+00 -.333E+01 -.409E+01 0.705E-03 0.127E-02 0.355E-03
0.790E+02 -.139E+02 0.449E+01 -.848E+02 0.134E+02 -.488E+01 0.570E+01 0.571E+00 0.441E+00 0.601E-03 -.378E-03 0.186E-03
0.317E+01 -.542E+02 -.577E+02 -.192E+01 0.571E+02 0.626E+02 -.131E+01 -.287E+01 -.470E+01 0.392E-03 -.722E-03 -.853E-04
0.143E+01 -.572E+02 0.501E+02 0.496E+00 0.602E+02 -.546E+02 -.188E+01 -.305E+01 0.438E+01 0.245E-03 -.520E-03 0.343E-03
-.182E+03 0.147E+03 0.411E+02 0.209E+03 -.162E+03 -.571E+02 -.276E+02 0.145E+02 0.160E+02 0.235E-02 0.103E-01 -.285E-02
0.131E+03 0.161E+03 -.183E+02 -.154E+03 -.196E+03 0.226E+02 0.230E+02 0.350E+02 -.437E+01 -.139E-02 -.535E-03 -.564E-03
0.144E+03 0.550E+02 0.648E+01 -.161E+03 -.835E+02 -.100E+02 0.169E+02 0.288E+02 0.366E+01 0.551E-02 -.835E-03 0.687E-02
-----------------------------------------------------------------------------------------------
-.212E+02 -.623E+02 -.158E+02 -.568E-13 -.242E-12 0.533E-14 0.212E+02 0.623E+02 0.157E+02 0.220E-01 0.238E-02 0.648E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.92749 10.09018 10.61945 -0.073343 0.291500 -0.103753
6.83063 10.97751 9.23216 0.210645 0.285932 0.226161
7.46691 12.12506 9.56890 -0.585641 -0.676667 0.275674
4.93298 7.70873 11.35688 -0.048988 -0.027762 -0.083120
24.51557 10.18048 9.69084 0.054708 -0.146466 0.164318
3.78159 11.78324 10.43543 -0.046706 -0.205503 -0.092373
6.60258 10.68881 8.19293 0.157822 0.208144 0.090448
7.76568 12.91450 8.88599 0.242532 -0.047639 -0.354099
7.62485 12.33383 10.63643 0.043657 0.105433 -0.137492
5.35079 6.73739 11.66536 0.012435 0.137309 -0.027737
4.53927 8.24508 12.24256 0.177586 -0.081744 -0.126741
4.09176 7.54496 10.66346 0.063108 -0.027834 0.039081
25.58646 9.84309 9.71521 -0.024885 0.029200 -0.026467
24.38447 10.71986 8.73101 -0.032419 0.011123 -0.098780
24.43930 10.88727 10.55059 -0.042305 -0.047783 -0.009295
2.69361 11.67714 10.35373 -0.074036 0.119789 0.053760
4.04144 12.32961 11.35205 -0.051380 -0.023653 0.168532
4.15334 12.36765 9.58251 0.041853 -0.005797 -0.142065
5.97155 8.45264 10.67956 -0.013796 -0.294228 0.076929
23.75598 9.05646 9.82911 0.046498 0.147659 -0.035568
4.31727 10.45263 10.43684 -0.057344 0.248987 0.142590
-----------------------------------------------------------------------------------
total drift: 0.008286 -0.011968 -0.059574
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5513833903 eV
energy without entropy= -111.5328808682 energy(sigma->0) = -111.54521588
d Force = 0.2188524E-02[ 0.337E-03, 0.404E-02] d Energy = 0.2104620E-02 0.839E-04
d Force = 0.2729314E+00[ 0.279E+00, 0.266E+00] d Ewald = 0.2729036E+00 0.278E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2104460E-01 (-0.3417007E+00)
number of electron 53.9999974 magnetization 1.7500041
augmentation part 2.3895981 magnetization 0.2479997
free energy = -0.111572428483E+03 energy without entropy= -0.111546018786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3538707E-02 (-0.8492074E-02)
number of electron 53.9999976 magnetization 1.7524631
augmentation part 2.3745610 magnetization 0.0800437
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3041
0.3041
free energy = -0.111568889776E+03 energy without entropy= -0.111569568086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3642024E-02 (-0.1001012E-02)
number of electron 53.9999976 magnetization 1.7556089
augmentation part 2.3792841 magnetization 0.1173272
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5572
0.5572 0.5572
free energy = -0.111572531800E+03 energy without entropy= -0.111562474977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3561545E-02 (-0.7416117E-03)
number of electron 53.9999974 magnetization 1.7520743
augmentation part 2.3988953 magnetization 0.3529773
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6770
1.3084 0.3612 0.3612
free energy = -0.111576093345E+03 energy without entropy= -0.111540142491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4757693E-02 (-0.3957294E-03)
number of electron 53.9999975 magnetization 1.7518075
augmentation part 2.3837380 magnetization 0.1710344
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
2.0333 0.8948 0.3541 0.3541
free energy = -0.111571335652E+03 energy without entropy= -0.111554147333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4456954E-02 (-0.8186257E-04)
number of electron 53.9999975 magnetization 1.7517219
augmentation part 2.3839757 magnetization 0.1676108
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9542
2.2091 0.3548 0.3548 1.0908 0.7616
free energy = -0.111575792606E+03 energy without entropy= -0.111558823644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3154299E-03 (-0.1368578E-04)
number of electron 53.9999975 magnetization 1.7510920
augmentation part 2.3852073 magnetization 0.1829902
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0267
2.3650 1.2028 1.2028 0.3539 0.3539 0.6816
free energy = -0.111576108036E+03 energy without entropy= -0.111557050264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1470793E-03 (-0.1465782E-04)
number of electron 53.9999975 magnetization 1.7511228
augmentation part 2.3844751 magnetization 0.1763986
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9175
2.2835 1.0508 1.0508 0.3539 0.3539 0.6649 0.6649
free energy = -0.111576255115E+03 energy without entropy= -0.111558153527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4661157E-04 (-0.5725923E-05)
number of electron 53.9999975 magnetization 1.7511426
augmentation part 2.3846464 magnetization 0.1775835
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8857
2.2768 0.7968 0.7968 0.3539 0.3539 0.9154 0.9154 0.6766
free energy = -0.111576301727E+03 energy without entropy= -0.111558012475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1942574E-04 (-0.5646297E-06)
number of electron 53.9999975 magnetization 1.7511328
augmentation part 2.3847032 magnetization 0.1780225
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0369
2.3072 1.5030 1.5030 1.0012 1.0012 0.3539 0.3539 0.6624 0.6467
free energy = -0.111576282301E+03 energy without entropy= -0.111557932630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4885080E-05 (-0.5515033E-06)
number of electron 53.9999975 magnetization 1.7511328
augmentation part 2.3847032 magnetization 0.1780225
free energy = -0.111576287186E+03 energy without entropy= -0.111557977237E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3517 2 -59.2539 3 -59.4822 4 -60.0140 5 -59.2892
6 -60.0431 7 -42.6264 8 -42.6889 9 -42.6198 10 -42.2089
11 -42.2463 12 -42.1570 13 -42.1918 14 -41.4479 15 -41.5481
16 -42.3093 17 -42.3350 18 -42.2842 19 -81.0742 20 -79.7291
21 -81.0475
E-fermi : -4.5883 XC(G=0): -0.2714 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9688 1.00000
2 -25.4401 1.00000
3 -24.4737 1.00000
4 -19.4746 1.00000
5 -17.4330 1.00000
6 -17.1193 1.00000
7 -15.7439 1.00000
8 -14.8134 1.00000
9 -13.3846 1.00000
10 -12.2058 1.00000
11 -12.0437 1.00000
12 -11.4260 1.00000
13 -11.3730 1.00000
14 -11.0687 1.00000
15 -10.8079 1.00000
16 -10.7589 1.00000
17 -10.5217 1.00000
18 -10.3588 1.00000
19 -9.5733 1.00000
20 -9.0728 1.00000
21 -8.2047 1.00000
22 -7.8773 1.00000
23 -7.6905 1.00000
24 -7.4860 1.00000
25 -7.2338 1.00000
26 -6.4873 1.00000
27 -5.4246 1.00000
28 -4.6898 0.87427
29 -2.1577 -0.00000
30 -0.6921 -0.00000
31 -0.5580 -0.00000
32 -0.3863 -0.00000
33 -0.2498 -0.00000
34 -0.1500 -0.00000
35 -0.0891 -0.00000
36 0.0979 -0.00000
37 0.1368 -0.00000
38 0.1973 -0.00000
39 0.2534 -0.00000
40 0.2844 -0.00000
41 0.3191 -0.00000
42 0.3624 -0.00000
43 0.4020 -0.00000
44 0.4225 -0.00000
45 0.4441 -0.00000
46 0.4724 -0.00000
47 0.5119 -0.00000
48 0.5386 -0.00000
49 0.5502 -0.00000
50 0.5721 -0.00000
51 0.5855 -0.00000
52 0.6115 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8801 1.00000
2 -25.3516 1.00000
3 -23.5741 1.00000
4 -19.4295 1.00000
5 -17.4058 1.00000
6 -17.0991 1.00000
7 -15.4168 1.00000
8 -14.7454 1.00000
9 -13.2742 1.00000
10 -12.1560 1.00000
11 -11.9711 1.00000
12 -11.4017 1.00000
13 -11.3112 1.00000
14 -11.0303 1.00000
15 -10.7927 1.00000
16 -10.4651 1.00000
17 -10.2698 1.00000
18 -10.1006 1.00000
19 -9.1404 1.00000
20 -8.9156 1.00000
21 -8.0588 1.00000
22 -7.7741 1.00000
23 -7.5828 1.00000
24 -7.4313 1.00000
25 -7.1469 1.00000
26 -5.0173 1.00486
27 -4.4849 0.12087
28 -3.1466 -0.00000
29 -2.1085 -0.00000
30 -0.6003 -0.00000
31 -0.4486 -0.00000
32 -0.2721 -0.00000
33 -0.1489 -0.00000
34 -0.0472 -0.00000
35 0.0686 -0.00000
36 0.2007 -0.00000
37 0.2775 -0.00000
38 0.3291 -0.00000
39 0.3557 -0.00000
40 0.3916 -0.00000
41 0.4515 -0.00000
42 0.4553 -0.00000
43 0.5041 -0.00000
44 0.5253 -0.00000
45 0.5564 -0.00000
46 0.6173 -0.00000
47 0.6311 -0.00000
48 0.6357 -0.00000
49 0.6504 -0.00000
50 0.6811 -0.00000
51 0.7085 -0.00000
52 0.7394 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.735 27.541 -0.003 0.010 0.001 -0.005 0.018 0.002
27.541 38.440 -0.004 0.013 0.002 -0.007 0.025 0.003
-0.003 -0.004 4.378 0.003 -0.000 8.168 0.005 -0.001
0.010 0.013 0.003 4.378 0.003 0.005 8.167 0.005
0.001 0.002 -0.000 0.003 4.377 -0.001 0.005 8.165
-0.005 -0.007 8.168 0.005 -0.001 15.248 0.010 -0.001
0.018 0.025 0.005 8.167 0.005 0.010 15.247 0.009
0.002 0.003 -0.001 0.005 8.165 -0.001 0.009 15.243
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.011 -0.009 -0.006 -0.020 -0.016 -0.011
27.458 38.325 -0.015 -0.012 -0.008 -0.028 -0.023 -0.016
-0.011 -0.015 4.356 -0.002 -0.002 8.127 -0.004 -0.004
-0.009 -0.012 -0.002 4.347 -0.002 -0.004 8.111 -0.004
-0.006 -0.008 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.020 -0.028 8.127 -0.004 -0.004 15.172 -0.008 -0.007
-0.016 -0.023 -0.004 8.111 -0.004 -0.008 15.143 -0.007
-0.011 -0.016 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.190 -4.593 -1.660 -1.338 -1.923 0.647 0.414 0.755
-4.593 2.601 1.164 0.824 1.321 -0.411 -0.204 -0.471
-1.660 1.164 5.231 -0.797 -0.303 -1.666 0.277 0.161
-1.338 0.824 -0.797 2.638 -0.366 0.277 -0.601 0.114
-1.923 1.321 -0.303 -0.366 4.807 0.160 0.113 -1.495
0.647 -0.411 -1.666 0.277 0.160 0.559 -0.088 -0.067
0.414 -0.204 0.277 -0.601 0.113 -0.088 0.161 -0.027
0.755 -0.471 0.161 0.114 -1.495 -0.067 -0.027 0.493
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.017 -0.047 0.010 -0.014 -0.018 -0.010
-0.357 0.292 0.075 0.251 0.073 -0.001 -0.008 -0.004
0.017 0.075 0.170 0.164 0.070 -0.045 -0.001 -0.005
-0.047 0.251 0.164 0.534 0.158 -0.004 -0.050 -0.004
0.010 0.073 0.070 0.158 0.157 -0.005 -0.002 -0.042
-0.014 -0.001 -0.045 -0.004 -0.005 0.015 -0.003 -0.000
-0.018 -0.008 -0.001 -0.050 -0.002 -0.003 0.009 -0.003
-0.010 -0.004 -0.005 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1067.09437 1772.96440 242.96742 237.94584 -408.85620 -276.68400
Hartree 1717.18764 2181.84173 1086.03733 130.51970 -316.60982 -210.50123
E(xc) -214.41796 -213.31141 -214.24635 0.76034 -0.15813 -0.10533
Local -3349.22177 -4496.77433 -1920.80681 -360.67580 721.47569 482.10124
n-local -85.28889 -84.29983 -94.86937 -1.38367 -2.79616 -2.57810
augment 12.97477 12.24397 16.40919 0.19583 0.51312 0.63529
Kinetic 847.72663 823.18839 880.06357 -7.83372 6.32649 6.91548
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0010694 -3.2029278 -3.5008720 -0.4714707 -0.1049996 -0.2166454
in kB -0.4006871 -0.4276382 -0.4674181 -0.0629483 -0.0140190 -0.0289254
external PRESSURE = -0.4319145 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.120E+03 -.476E+02 -.676E+02 0.119E+03 0.486E+02 0.661E+02 0.522E+00 -.793E+00 0.148E+01 0.225E-02 -.173E-02 -.598E-02
-.624E+02 0.381E+02 0.981E+02 0.619E+02 -.406E+02 -.975E+02 0.458E+00 0.234E+01 -.551E+00 0.623E-02 0.422E-03 -.226E-02
-.124E+03 -.133E+03 0.931E+01 0.124E+03 0.134E+03 -.950E+01 -.721E+00 -.870E+00 0.111E+00 0.574E-02 -.439E-02 -.998E-04
0.840E+02 0.156E+03 -.885E+02 -.891E+02 -.161E+03 0.916E+02 0.496E+01 0.405E+01 -.306E+01 0.402E-02 -.295E-02 -.454E-02
-.529E+02 -.110E+03 0.152E+02 0.541E+02 0.115E+03 -.159E+02 -.126E+01 -.414E+01 0.844E+00 0.196E-03 -.129E-01 -.103E-01
0.118E+03 -.165E+03 -.559E+01 -.121E+03 0.172E+03 0.538E+01 0.300E+01 -.630E+01 0.165E+00 -.968E-03 -.400E-02 -.191E-02
-.221E+01 0.142E+02 0.745E+02 0.128E+01 -.156E+02 -.796E+02 0.112E+01 0.151E+01 0.516E+01 0.894E-03 -.604E-03 -.501E-03
-.325E+02 -.544E+02 0.389E+02 0.344E+02 0.584E+02 -.427E+02 -.176E+01 -.413E+01 0.360E+01 0.150E-02 -.865E-03 -.381E-04
-.311E+02 -.326E+02 -.552E+02 0.320E+02 0.339E+02 0.610E+02 -.857E+00 -.116E+01 -.563E+01 0.121E-02 -.435E-03 -.141E-02
-.164E+02 0.743E+02 -.278E+02 0.185E+02 -.791E+02 0.293E+02 -.214E+01 0.497E+01 -.159E+01 0.626E-03 -.978E-04 -.819E-03
0.316E+02 -.210E+01 -.689E+02 -.334E+02 0.457E+01 0.732E+02 0.204E+01 -.254E+01 -.444E+01 0.321E-03 -.463E-03 -.421E-03
0.595E+02 0.384E+02 0.299E+02 -.637E+02 -.393E+02 -.333E+02 0.432E+01 0.869E+00 0.346E+01 0.331E-03 -.256E-03 -.130E-02
-.596E+02 0.878E+01 0.427E+00 0.646E+02 -.103E+02 -.322E+00 -.489E+01 0.153E+01 -.118E+00 -.133E-02 -.121E-02 0.797E-05
0.581E+01 -.378E+02 0.532E+02 -.650E+01 0.404E+02 -.579E+02 0.681E+00 -.260E+01 0.466E+01 -.514E-03 -.180E-02 0.313E-03
0.316E+01 -.467E+02 -.448E+02 -.357E+01 0.499E+02 0.488E+02 0.404E+00 -.330E+01 -.404E+01 0.582E-03 -.153E-02 -.106E-02
0.789E+02 -.142E+02 0.440E+01 -.845E+02 0.137E+02 -.480E+01 0.566E+01 0.512E+00 0.414E+00 0.967E-04 -.538E-03 -.389E-03
0.344E+01 -.544E+02 -.575E+02 -.224E+01 0.572E+02 0.622E+02 -.127E+01 -.285E+01 -.465E+01 -.255E-03 -.312E-03 -.455E-03
0.129E+01 -.568E+02 0.502E+02 0.577E+00 0.598E+02 -.546E+02 -.189E+01 -.299E+01 0.434E+01 0.148E-03 -.668E-03 -.632E-03
-.181E+03 0.146E+03 0.419E+02 0.209E+03 -.160E+03 -.579E+02 -.278E+02 0.141E+02 0.160E+02 0.262E-02 -.335E-02 -.980E-02
0.132E+03 0.161E+03 -.182E+02 -.155E+03 -.196E+03 0.226E+02 0.233E+02 0.350E+02 -.439E+01 0.153E-02 0.134E-02 -.141E-02
0.144E+03 0.560E+02 0.323E+01 -.160E+03 -.849E+02 -.612E+01 0.167E+02 0.289E+02 0.298E+01 -.441E-02 0.545E-02 0.238E-02
-----------------------------------------------------------------------------------------------
-.206E+02 -.622E+02 -.148E+02 0.568E-13 -.128E-12 0.160E-13 0.206E+02 0.622E+02 0.148E+02 0.208E-01 -.309E-01 -.406E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.91996 10.09711 10.61603 -0.040156 0.200615 0.013052
6.83220 10.97936 9.23704 -0.102387 -0.114205 0.025560
7.45880 12.12040 9.57220 -0.185919 -0.177202 -0.082948
4.93871 7.70848 11.35083 -0.155343 -0.145645 0.038928
24.51879 10.17715 9.69046 -0.058311 0.059204 0.152516
3.77482 11.78440 10.43677 -0.094437 0.092435 -0.046315
6.60951 10.68539 8.19699 0.195893 0.204496 0.114164
7.79714 12.89530 8.88205 0.121770 -0.160926 -0.244975
7.61429 12.34102 10.62640 0.060215 0.152309 0.222308
5.36289 6.73794 11.66015 -0.004344 0.172518 -0.064412
4.54379 8.23469 12.24455 0.190761 -0.073685 -0.185191
4.09155 7.53604 10.66291 0.129032 0.002393 0.062454
25.58692 9.84436 9.71415 0.068554 -0.006074 -0.010128
24.38415 10.71983 8.73056 -0.010885 -0.006692 -0.058333
24.43680 10.88654 10.55191 -0.006049 -0.097751 -0.067299
2.68289 11.68606 10.35782 0.020433 0.092749 0.024817
4.03130 12.33612 11.35596 -0.067755 -0.046365 0.056689
4.15304 12.36607 9.57946 -0.026412 -0.045852 -0.037741
5.96899 8.45791 10.67678 0.010572 -0.187386 0.011297
23.75542 9.05895 9.82823 0.009537 0.044858 -0.021176
4.31154 10.46299 10.44975 -0.054770 0.040206 0.096730
-----------------------------------------------------------------------------------
total drift: 0.012530 -0.006371 -0.053944
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5762871860 eV
energy without entropy= -111.5579772366 energy(sigma->0) = -111.57018387
d Force = 0.2501853E-01[ 0.140E-01, 0.360E-01] d Energy = 0.2490380E-01 0.115E-03
d Force =-0.3543249E+01[-0.346E+01,-0.362E+01] d Ewald =-0.3543039E+01-0.210E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.024904 1 .order -0.025019 -0.035999 -0.014038
(g-gl).g = 0.996E-01 g.g = 0.937E-01 gl.gl = 0.106E+00
g(Force) = 0.937E-01 g(Stress)= 0.000E+00 ortho = 0.242E-02
gamma = 0.94176
trial = 0.37513
opt step = 0.62820 (harmonic = 0.61492) maximal distance =0.05267271
next E = -111.580987 (d E = -0.02960)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2289973E-02 (-0.1559005E+00)
number of electron 53.9999984 magnetization 1.7470613
augmentation part 2.3909481 magnetization 0.2238592
free energy = -0.111578572274E+03 energy without entropy= -0.111554904199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1575043E-02 (-0.3829639E-02)
number of electron 53.9999985 magnetization 1.7486884
augmentation part 2.3808865 magnetization 0.1108090
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2990
0.2990
free energy = -0.111576997230E+03 energy without entropy= -0.111571006349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1330556E-02 (-0.4423964E-03)
number of electron 53.9999985 magnetization 1.7505670
augmentation part 2.3844425 magnetization 0.1403021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5741
0.5741 0.5741
free energy = -0.111578327787E+03 energy without entropy= -0.111565082055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1929883E-02 (-0.3217019E-03)
number of electron 53.9999983 magnetization 1.7481491
augmentation part 2.3969773 magnetization 0.2898794
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6792
1.3003 0.3687 0.3687
free energy = -0.111580257669E+03 energy without entropy= -0.111549908979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2461107E-02 (-0.1809463E-03)
number of electron 53.9999984 magnetization 1.7478384
augmentation part 2.3870264 magnetization 0.1705661
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9146
2.0381 0.9000 0.3602 0.3602
free energy = -0.111577796563E+03 energy without entropy= -0.111560632660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2502957E-02 (-0.3846144E-04)
number of electron 53.9999984 magnetization 1.7476834
augmentation part 2.3873095 magnetization 0.1700246
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9549
2.1907 0.3611 0.3611 1.1075 0.7544
free energy = -0.111580299520E+03 energy without entropy= -0.111563044318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1553950E-03 (-0.6663084E-05)
number of electron 53.9999984 magnetization 1.7470916
augmentation part 2.3881726 magnetization 0.1804805
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
2.3858 1.4052 1.1368 0.3604 0.3604 0.6790
free energy = -0.111580454915E+03 energy without entropy= -0.111561755483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1052975E-03 (-0.5226210E-05)
number of electron 53.9999984 magnetization 1.7470904
augmentation part 2.3876887 magnetization 0.1760795
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9491
2.2968 1.1287 1.1287 0.3602 0.3602 0.6845 0.6845
free energy = -0.111580560212E+03 energy without entropy= -0.111562521033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3439634E-04 (-0.3551485E-05)
number of electron 53.9999984 magnetization 1.7471168
augmentation part 2.3878039 magnetization 0.1768777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
2.2902 0.8226 0.8226 0.9437 0.9437 0.3603 0.3603 0.6742
free energy = -0.111580594608E+03 energy without entropy= -0.111562414860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6121070E-05 (-0.4392365E-06)
number of electron 53.9999984 magnetization 1.7471168
augmentation part 2.3878039 magnetization 0.1768777
free energy = -0.111580588487E+03 energy without entropy= -0.111562349192E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3658 2 -59.2598 3 -59.4853 4 -60.0192 5 -59.2764
6 -60.0574 7 -42.6337 8 -42.6471 9 -42.6959 10 -42.1925
11 -42.2291 12 -42.1454 13 -42.2004 14 -41.4153 15 -41.5164
16 -42.2956 17 -42.3059 18 -42.2642 19 -81.0900 20 -79.7149
21 -81.0775
E-fermi : -4.5798 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 -26.0101 1.00000
2 -25.4857 1.00000
3 -24.4763 1.00000
4 -19.5339 1.00000
5 -17.4351 1.00000
6 -17.1118 1.00000
7 -15.7236 1.00000
8 -14.8279 1.00000
9 -13.4090 1.00000
10 -12.2313 1.00000
11 -12.0628 1.00000
12 -11.4463 1.00000
13 -11.3842 1.00000
14 -11.0778 1.00000
15 -10.8246 1.00000
16 -10.7592 1.00000
17 -10.5691 1.00000
18 -10.3379 1.00000
19 -9.5636 1.00000
20 -9.0575 1.00000
21 -8.1935 1.00000
22 -7.8765 1.00000
23 -7.7147 1.00000
24 -7.5164 1.00000
25 -7.2456 1.00000
26 -6.4753 1.00000
27 -5.4030 1.00000
28 -4.6805 0.87211
29 -2.1447 -0.00000
30 -0.6938 -0.00000
31 -0.5594 -0.00000
32 -0.3909 -0.00000
33 -0.2488 -0.00000
34 -0.1462 -0.00000
35 -0.0911 -0.00000
36 0.0954 -0.00000
37 0.1398 -0.00000
38 0.1978 -0.00000
39 0.2522 -0.00000
40 0.2821 -0.00000
41 0.3203 -0.00000
42 0.3609 -0.00000
43 0.4019 -0.00000
44 0.4210 -0.00000
45 0.4465 -0.00000
46 0.4727 -0.00000
47 0.5116 -0.00000
48 0.5357 -0.00000
49 0.5504 -0.00000
50 0.5700 -0.00000
51 0.5846 -0.00000
52 0.6103 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9220 1.00000
2 -25.3978 1.00000
3 -23.5796 1.00000
4 -19.4891 1.00000
5 -17.4071 1.00000
6 -17.0915 1.00000
7 -15.3964 1.00000
8 -14.7606 1.00000
9 -13.2994 1.00000
10 -12.1816 1.00000
11 -11.9899 1.00000
12 -11.4210 1.00000
13 -11.3222 1.00000
14 -11.0384 1.00000
15 -10.8089 1.00000
16 -10.5137 1.00000
17 -10.2498 1.00000
18 -10.1012 1.00000
19 -9.1315 1.00000
20 -8.9009 1.00000
21 -8.0475 1.00000
22 -7.7747 1.00000
23 -7.6213 1.00000
24 -7.4528 1.00000
25 -7.1574 1.00000
26 -4.9986 1.00583
27 -4.4769 0.12206
28 -3.1367 -0.00000
29 -2.0950 -0.00000
30 -0.6041 -0.00000
31 -0.4533 -0.00000
32 -0.2805 -0.00000
33 -0.1501 -0.00000
34 -0.0472 -0.00000
35 0.0662 -0.00000
36 0.2028 -0.00000
37 0.2774 -0.00000
38 0.3302 -0.00000
39 0.3586 -0.00000
40 0.3971 -0.00000
41 0.4490 -0.00000
42 0.4545 -0.00000
43 0.5043 -0.00000
44 0.5239 -0.00000
45 0.5585 -0.00000
46 0.6171 -0.00000
47 0.6315 -0.00000
48 0.6383 -0.00000
49 0.6514 -0.00000
50 0.6873 -0.00000
51 0.7083 -0.00000
52 0.7409 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.736 27.543 -0.003 0.009 0.001 -0.005 0.017 0.001
27.543 38.443 -0.004 0.013 0.001 -0.007 0.024 0.002
-0.003 -0.004 4.378 0.003 -0.000 8.168 0.005 -0.001
0.009 0.013 0.003 4.378 0.003 0.005 8.168 0.005
0.001 0.001 -0.000 0.003 4.377 -0.001 0.005 8.166
-0.005 -0.007 8.168 0.005 -0.001 15.249 0.010 -0.001
0.017 0.024 0.005 8.168 0.005 0.010 15.249 0.009
0.001 0.002 -0.001 0.005 8.166 -0.001 0.009 15.245
pseudopotential strength for first ion, spin component: 2
19.677 27.461 -0.011 -0.009 -0.006 -0.020 -0.017 -0.012
27.461 38.329 -0.015 -0.012 -0.009 -0.028 -0.023 -0.016
-0.011 -0.015 4.356 -0.002 -0.002 8.127 -0.004 -0.004
-0.009 -0.012 -0.002 4.348 -0.002 -0.004 8.112 -0.004
-0.006 -0.009 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.020 -0.028 8.127 -0.004 -0.004 15.173 -0.008 -0.007
-0.017 -0.023 -0.004 8.112 -0.004 -0.008 15.144 -0.007
-0.012 -0.016 -0.004 -0.004 8.125 -0.007 -0.007 15.169
total augmentation occupancy for first ion, spin component: 1
9.212 -4.606 -1.631 -1.331 -1.928 0.636 0.410 0.757
-4.606 2.608 1.148 0.817 1.326 -0.405 -0.201 -0.473
-1.631 1.148 5.223 -0.796 -0.312 -1.663 0.276 0.165
-1.331 0.817 -0.796 2.640 -0.388 0.276 -0.601 0.122
-1.928 1.326 -0.312 -0.388 4.838 0.164 0.122 -1.507
0.636 -0.405 -1.663 0.276 0.164 0.558 -0.088 -0.069
0.410 -0.201 0.276 -0.601 0.122 -0.088 0.161 -0.030
0.757 -0.473 0.165 0.122 -1.507 -0.069 -0.030 0.497
total augmentation occupancy for first ion, spin component: 2
0.565 -0.358 0.017 -0.048 0.010 -0.014 -0.018 -0.010
-0.358 0.293 0.074 0.251 0.073 -0.001 -0.008 -0.003
0.017 0.074 0.169 0.163 0.070 -0.045 -0.001 -0.005
-0.048 0.251 0.163 0.532 0.158 -0.004 -0.049 -0.004
0.010 0.073 0.070 0.158 0.157 -0.005 -0.002 -0.042
-0.014 -0.001 -0.045 -0.004 -0.005 0.015 -0.003 -0.000
-0.018 -0.008 -0.001 -0.049 -0.002 -0.003 0.009 -0.003
-0.010 -0.003 -0.005 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.28278 1773.57859 241.46625 237.55726 -407.13588 -280.05341
Hartree 1718.89234 2182.16222 1085.77943 129.84706 -315.51891 -211.88104
E(xc) -214.46102 -213.36625 -214.30050 0.76463 -0.15525 -0.11510
Local -3353.96886 -4497.51088 -1919.26464 -359.48413 718.83316 486.60517
n-local -85.36874 -84.39945 -94.92285 -1.41601 -2.81983 -2.60602
augment 12.98622 12.24764 16.42009 0.20159 0.51469 0.64734
Kinetic 847.83129 823.62118 880.44588 -7.77684 6.32361 7.26287
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8618426 -2.7228000 -3.4322000 -0.3064433 0.0415914 -0.1401827
in kB -0.3820983 -0.3635340 -0.4582494 -0.0409147 0.0055531 -0.0187165
external PRESSURE = -0.4012939 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.119E+03 -.469E+02 -.668E+02 0.119E+03 0.480E+02 0.654E+02 0.448E+00 -.946E+00 0.152E+01 0.218E-02 -.116E-02 -.440E-02
-.621E+02 0.391E+02 0.983E+02 0.615E+02 -.418E+02 -.979E+02 0.305E+00 0.226E+01 -.578E+00 0.414E-02 -.956E-03 -.172E-02
-.123E+03 -.135E+03 0.958E+01 0.124E+03 0.136E+03 -.991E+01 -.537E+00 -.774E+00 -.227E-01 0.427E-02 -.358E-02 -.294E-03
0.840E+02 0.157E+03 -.880E+02 -.892E+02 -.161E+03 0.912E+02 0.493E+01 0.405E+01 -.302E+01 0.304E-02 -.942E-03 -.385E-02
-.537E+02 -.111E+03 0.152E+02 0.549E+02 0.115E+03 -.159E+02 -.134E+01 -.406E+01 0.850E+00 0.109E-02 -.713E-02 -.700E-02
0.119E+03 -.166E+03 -.465E+01 -.122E+03 0.173E+03 0.440E+01 0.302E+01 -.628E+01 0.231E+00 0.436E-03 -.333E-02 -.183E-02
-.238E+01 0.144E+02 0.745E+02 0.149E+01 -.158E+02 -.796E+02 0.111E+01 0.152E+01 0.515E+01 0.695E-03 -.576E-03 -.307E-03
-.337E+02 -.536E+02 0.389E+02 0.356E+02 0.573E+02 -.426E+02 -.188E+01 -.400E+01 0.356E+01 0.117E-02 -.785E-03 -.820E-04
-.311E+02 -.332E+02 -.554E+02 0.320E+02 0.346E+02 0.616E+02 -.876E+00 -.124E+01 -.573E+01 0.917E-03 -.501E-03 -.911E-03
-.167E+02 0.742E+02 -.277E+02 0.188E+02 -.790E+02 0.292E+02 -.215E+01 0.494E+01 -.159E+01 0.507E-03 0.130E-03 -.734E-03
0.315E+02 -.170E+01 -.690E+02 -.333E+02 0.411E+01 0.732E+02 0.204E+01 -.248E+01 -.445E+01 0.381E-03 -.188E-03 -.592E-03
0.594E+02 0.386E+02 0.296E+02 -.636E+02 -.394E+02 -.330E+02 0.431E+01 0.898E+00 0.342E+01 0.403E-03 0.293E-04 -.995E-03
-.598E+02 0.873E+01 0.446E+00 0.648E+02 -.103E+02 -.335E+00 -.493E+01 0.153E+01 -.115E+00 -.601E-03 -.796E-03 -.649E-05
0.588E+01 -.378E+02 0.531E+02 -.656E+01 0.404E+02 -.578E+02 0.692E+00 -.260E+01 0.463E+01 -.261E-03 -.110E-02 0.129E-03
0.330E+01 -.466E+02 -.447E+02 -.371E+01 0.498E+02 0.486E+02 0.423E+00 -.327E+01 -.401E+01 0.436E-03 -.861E-03 -.587E-03
0.787E+02 -.144E+02 0.435E+01 -.843E+02 0.140E+02 -.474E+01 0.563E+01 0.473E+00 0.396E+00 0.328E-03 -.518E-03 -.380E-03
0.362E+01 -.544E+02 -.573E+02 -.246E+01 0.572E+02 0.619E+02 -.124E+01 -.284E+01 -.461E+01 0.547E-04 -.447E-03 -.510E-03
0.120E+01 -.566E+02 0.503E+02 0.628E+00 0.595E+02 -.546E+02 -.190E+01 -.295E+01 0.431E+01 0.310E-03 -.766E-03 -.422E-03
-.181E+03 0.145E+03 0.424E+02 0.209E+03 -.159E+03 -.585E+02 -.280E+02 0.139E+02 0.161E+02 0.258E-02 -.719E-03 -.734E-02
0.133E+03 0.161E+03 -.182E+02 -.156E+03 -.196E+03 0.226E+02 0.235E+02 0.350E+02 -.440E+01 0.141E-02 -.199E-03 -.857E-03
0.143E+03 0.566E+02 0.102E+01 -.160E+03 -.857E+02 -.346E+01 0.166E+02 0.290E+02 0.251E+01 -.748E-03 0.238E-02 -.153E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.621E+02 -.141E+02 0.568E-13 -.213E-12 -.622E-13 0.202E+02 0.622E+02 0.141E+02 0.227E-01 -.220E-01 -.328E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.91488 10.10178 10.61372 -0.026580 0.135013 0.092707
6.83326 10.98061 9.24033 -0.321212 -0.400988 -0.117124
7.45333 12.11726 9.57443 0.107112 0.179603 -0.346360
4.94258 7.70831 11.34676 -0.227045 -0.227134 0.122832
24.52097 10.17490 9.69020 -0.138963 0.198075 0.148828
3.77025 11.78519 10.43767 -0.127792 0.298387 -0.016586
6.61419 10.68308 8.19972 0.222214 0.201845 0.131084
7.81836 12.88235 8.87939 0.026066 -0.247773 -0.155728
7.60717 12.34588 10.61963 0.071373 0.191164 0.473100
5.37105 6.73831 11.65664 -0.015833 0.196841 -0.089038
4.54685 8.22768 12.24588 0.200691 -0.068669 -0.225823
4.09140 7.53002 10.66255 0.175051 0.023447 0.078706
25.58724 9.84522 9.71343 0.132176 -0.030200 -0.000507
24.38393 10.71980 8.73026 0.004836 -0.020596 -0.031586
24.43512 10.88605 10.55280 0.018514 -0.129712 -0.106180
2.67566 11.69208 10.36057 0.084428 0.073528 0.005625
4.02446 12.34050 11.35860 -0.077993 -0.060818 -0.017101
4.15284 12.36500 9.57741 -0.072503 -0.071553 0.031675
5.96726 8.46148 10.67491 0.027657 -0.112818 -0.033352
23.75504 9.06063 9.82764 -0.014408 -0.023142 -0.013360
4.30767 10.46998 10.45845 -0.047789 -0.104501 0.068186
-----------------------------------------------------------------------------------
total drift: 0.011565 -0.004801 -0.057326
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5805884873 eV
energy without entropy= -111.5623491923 energy(sigma->0) = -111.57450872
d Force = 0.4212865E-02[-0.104E-02, 0.947E-02] d Energy = 0.4301301E-02-0.884E-04
d Force =-0.2301539E+01[-0.227E+01,-0.234E+01] d Ewald =-0.2301455E+01-0.836E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1654989E-01 (-0.3903697E+00)
number of electron 53.9999999 magnetization 1.7459257
augmentation part 2.3914772 magnetization 0.1893676
free energy = -0.111597144499E+03 energy without entropy= -0.111577530522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3804504E-02 (-0.7345563E-02)
number of electron 53.9999999 magnetization 1.7465689
augmentation part 2.3864846 magnetization 0.1649342
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
0.7075
free energy = -0.111600949003E+03 energy without entropy= -0.111585075190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9929307E-04 (-0.4968131E-03)
number of electron 53.9999999 magnetization 1.7462148
augmentation part 2.3890298 magnetization 0.1802064
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8587
1.1335 0.5839
free energy = -0.111601048296E+03 energy without entropy= -0.111581877631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3598552E-03 (-0.2779267E-03)
number of electron 53.9999999 magnetization 1.7445592
augmentation part 2.3916942 magnetization 0.2131747
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8201
1.1303 0.6650 0.6650
free energy = -0.111601408151E+03 energy without entropy= -0.111579207638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7711964E-03 (-0.1270872E-03)
number of electron 53.9999999 magnetization 1.7448884
augmentation part 2.3849439 magnetization 0.1348708
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8077
1.2319 1.2319 0.3836 0.3836
free energy = -0.111600636955E+03 energy without entropy= -0.111588519652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3571990E-04 (-0.1445346E-03)
number of electron 53.9999999 magnetization 1.7453671
augmentation part 2.3866031 magnetization 0.1519545
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
2.1250 2.1250 0.8370 0.4022 0.4022
free energy = -0.111600601235E+03 energy without entropy= -0.111585620510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2962473E-03 (-0.2694485E-03)
number of electron 53.9999998 magnetization 1.7441208
augmentation part 2.3921469 magnetization 0.2200236
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.1610 2.1610 1.0421 0.7621 0.3888 0.3888
free energy = -0.111600304988E+03 energy without entropy= -0.111577068816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5132237E-03 (-0.1618930E-03)
number of electron 53.9999999 magnetization 1.7445144
augmentation part 2.3882443 magnetization 0.1709546
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.0161 1.6513 1.6513 0.9689 0.6649 0.3877 0.3877
free energy = -0.111600818212E+03 energy without entropy= -0.111583439532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6944409E-03 (-0.1658238E-03)
number of electron 53.9999999 magnetization 1.7446395
augmentation part 2.3887864 magnetization 0.1761280
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
2.2799 2.0176 2.0176 0.9159 0.9159 0.6395 0.3878 0.3878
free energy = -0.111601512652E+03 energy without entropy= -0.111583424572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5895391E-04 (-0.1675440E-03)
number of electron 53.9999999 magnetization 1.7445132
augmentation part 2.3887675 magnetization 0.1775572
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
2.3350 2.3350 2.3733 1.0045 1.0045 0.3879 0.3879 0.7244 0.6335
free energy = -0.111601453698E+03 energy without entropy= -0.111583197890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9214210E-04 (-0.1243544E-03)
number of electron 53.9999999 magnetization 1.7443309
augmentation part 2.3885735 magnetization 0.1749435
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2518
2.4668 2.4668 2.3888 1.1166 1.1166 0.3878 0.3878 0.7784 0.7784 0.6302
free energy = -0.111601361556E+03 energy without entropy= -0.111583417912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 12) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3570427E-03 (-0.2701741E-04)
number of electron 53.9999999 magnetization 1.7441243
augmentation part 2.3886748 magnetization 0.1753512
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
2.4800 2.4800 2.4297 1.3078 1.3078 0.3878 0.3878 0.9256 0.9256 0.6879
0.6243
free energy = -0.111601718599E+03 energy without entropy= -0.111583688194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 13) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2477026E-03 (-0.9581257E-06)
number of electron 53.9999999 magnetization 1.7438507
augmentation part 2.3888341 magnetization 0.1770438
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
2.4700 2.4700 2.4837 1.4851 1.4851 0.3878 0.3878 0.9861 0.9861 0.8121
0.6913 0.6160
free energy = -0.111601966302E+03 energy without entropy= -0.111583684558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6132980E-04 (-0.8469963E-06)
number of electron 53.9999999 magnetization 1.7436804
augmentation part 2.3887915 magnetization 0.1763911
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
2.4714 2.4714 2.5404 1.6572 1.6572 0.3878 0.3878 0.9342 0.9342 0.9920
0.7493 0.6197 0.6580
free energy = -0.111602027632E+03 energy without entropy= -0.111583799670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2409893E-04 (-0.2581148E-06)
number of electron 53.9999999 magnetization 1.7434713
augmentation part 2.3887464 magnetization 0.1755861
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
2.4731 2.4731 2.5414 1.7755 1.7755 0.3878 0.3878 0.9767 0.9767 0.9810
0.9184 0.7005 0.6148 0.5960
free energy = -0.111602051730E+03 energy without entropy= -0.111583891685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 16) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2851883E-04 (-0.1406643E-06)
number of electron 53.9999999 magnetization 1.7432596
augmentation part 2.3887486 magnetization 0.1753739
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
2.4716 2.4716 2.5723 1.9410 1.9410 0.3878 0.3878 1.2353 0.9881 0.9881
0.9039 0.8143 0.6714 0.6226 0.5225
free energy = -0.111602080249E+03 energy without entropy= -0.111583924935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 17) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2605923E-04 (-0.8211971E-07)
number of electron 53.9999999 magnetization 1.7430390
augmentation part 2.3887581 magnetization 0.1752524
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
2.4734 2.4734 2.6823 2.2739 1.6861 1.6861 0.3878 0.3878 0.9894 0.9894
0.9310 0.9310 0.7118 0.6579 0.6194 0.5363
free energy = -0.111602106309E+03 energy without entropy= -0.111583935179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 18) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2268600E-04 (-0.9311341E-07)
number of electron 53.9999999 magnetization 1.7427163
augmentation part 2.3887620 magnetization 0.1749884
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
2.4728 2.4728 3.4658 2.4082 1.8853 1.8853 0.3878 0.3878 1.0661 1.0661
0.9407 0.9407 0.9341 0.7020 0.6287 0.6287 0.4982
free energy = -0.111602128995E+03 energy without entropy= -0.111583953227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 19) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2853525E-04 (-0.8524474E-07)
number of electron 53.9999999 magnetization 1.7426107
augmentation part 2.3887502 magnetization 0.1747137
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3686
4.5364 2.4728 2.4728 2.4869 2.0212 1.3738 1.3738 0.3878 0.3878 0.9841
0.9841 0.9673 0.9673 0.7742 0.6989 0.6353 0.6228 0.4880
free energy = -0.111602157530E+03 energy without entropy= -0.111584000742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 20) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8407529E-05 (-0.1915280E-07)
number of electron 53.9999999 magnetization 1.7426107
augmentation part 2.3887502 magnetization 0.1747137
free energy = -0.111602165937E+03 energy without entropy= -0.111583995285E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3658 2 -59.2530 3 -59.5087 4 -59.9889 5 -59.2684
6 -60.0721 7 -42.7077 8 -42.6616 9 -42.6606 10 -42.2201
11 -42.2566 12 -42.1768 13 -42.1831 14 -41.4003 15 -41.5220
16 -42.3195 17 -42.3039 18 -42.2838 19 -81.0528 20 -79.7019
21 -81.0933
E-fermi : -4.5719 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 -25.9956 1.00000
2 -25.4626 1.00000
3 -24.4734 1.00000
4 -19.5468 1.00000
5 -17.4463 1.00000
6 -17.1195 1.00000
7 -15.7090 1.00000
8 -14.8559 1.00000
9 -13.4096 1.00000
10 -12.2143 1.00000
11 -12.0870 1.00000
12 -11.4586 1.00000
13 -11.3899 1.00000
14 -11.0885 1.00000
15 -10.8433 1.00000
16 -10.7525 1.00000
17 -10.5553 1.00000
18 -10.3384 1.00000
19 -9.5528 1.00000
20 -9.0609 1.00000
21 -8.1876 1.00000
22 -7.8794 1.00000
23 -7.7485 1.00000
24 -7.5132 1.00000
25 -7.2532 1.00000
26 -6.4653 1.00000
27 -5.3876 1.00000
28 -4.6722 0.87091
29 -2.1757 -0.00000
30 -0.7033 -0.00000
31 -0.5614 -0.00000
32 -0.3797 -0.00000
33 -0.2515 -0.00000
34 -0.1469 -0.00000
35 -0.1018 -0.00000
36 0.1099 -0.00000
37 0.1440 -0.00000
38 0.2036 -0.00000
39 0.2610 -0.00000
40 0.3052 -0.00000
41 0.3203 -0.00000
42 0.3644 -0.00000
43 0.4040 -0.00000
44 0.4317 -0.00000
45 0.4592 -0.00000
46 0.5072 -0.00000
47 0.5281 -0.00000
48 0.5460 -0.00000
49 0.5589 -0.00000
50 0.5866 -0.00000
51 0.5992 -0.00000
52 0.6339 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9073 1.00000
2 -25.3741 1.00000
3 -23.5786 1.00000
4 -19.5021 1.00000
5 -17.4182 1.00000
6 -17.0992 1.00000
7 -15.3821 1.00000
8 -14.7899 1.00000
9 -13.2981 1.00000
10 -12.1644 1.00000
11 -12.0146 1.00000
12 -11.4319 1.00000
13 -11.3304 1.00000
14 -11.0491 1.00000
15 -10.8275 1.00000
16 -10.5005 1.00000
17 -10.2443 1.00000
18 -10.1009 1.00000
19 -9.1213 1.00000
20 -8.9101 1.00000
21 -8.0291 1.00000
22 -7.7848 1.00000
23 -7.6636 1.00000
24 -7.4461 1.00000
25 -7.1616 1.00000
26 -4.9850 1.00643
27 -4.4692 0.12265
28 -3.1261 -0.00000
29 -2.1256 -0.00000
30 -0.6200 -0.00000
31 -0.4643 -0.00000
32 -0.2818 -0.00000
33 -0.1673 -0.00000
34 -0.0631 -0.00000
35 0.0587 -0.00000
36 0.1972 -0.00000
37 0.2459 -0.00000
38 0.3131 -0.00000
39 0.3442 -0.00000
40 0.3931 -0.00000
41 0.4214 -0.00000
42 0.4352 -0.00000
43 0.4872 -0.00000
44 0.5002 -0.00000
45 0.5427 -0.00000
46 0.5857 -0.00000
47 0.6132 -0.00000
48 0.6224 -0.00000
49 0.6310 -0.00000
50 0.6720 -0.00000
51 0.6831 -0.00000
52 0.7337 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.544 -0.002 0.009 0.001 -0.004 0.017 0.001
27.544 38.444 -0.003 0.013 0.001 -0.006 0.024 0.002
-0.002 -0.003 4.378 0.003 -0.000 8.168 0.005 -0.000
0.009 0.013 0.003 4.378 0.003 0.005 8.168 0.005
0.001 0.001 -0.000 0.003 4.377 -0.000 0.005 8.166
-0.004 -0.006 8.168 0.005 -0.000 15.248 0.010 -0.001
0.017 0.024 0.005 8.168 0.005 0.010 15.249 0.009
0.001 0.002 -0.000 0.005 8.166 -0.001 0.009 15.246
pseudopotential strength for first ion, spin component: 2
19.677 27.461 -0.010 -0.009 -0.006 -0.019 -0.017 -0.012
27.461 38.330 -0.014 -0.013 -0.009 -0.026 -0.023 -0.017
-0.010 -0.014 4.356 -0.002 -0.002 8.127 -0.004 -0.004
-0.009 -0.013 -0.002 4.348 -0.002 -0.004 8.112 -0.004
-0.006 -0.009 -0.002 -0.002 4.355 -0.004 -0.004 8.126
-0.019 -0.026 8.127 -0.004 -0.004 15.172 -0.008 -0.007
-0.017 -0.023 -0.004 8.112 -0.004 -0.008 15.145 -0.008
-0.012 -0.017 -0.004 -0.004 8.126 -0.007 -0.008 15.170
total augmentation occupancy for first ion, spin component: 1
9.211 -4.602 -1.525 -1.351 -1.932 0.596 0.416 0.760
-4.602 2.602 1.083 0.825 1.331 -0.381 -0.203 -0.475
-1.525 1.083 5.145 -0.793 -0.322 -1.634 0.274 0.168
-1.351 0.825 -0.793 2.666 -0.435 0.274 -0.608 0.139
-1.932 1.331 -0.322 -0.435 4.896 0.167 0.139 -1.528
0.596 -0.381 -1.634 0.274 0.167 0.547 -0.087 -0.070
0.416 -0.203 0.274 -0.608 0.139 -0.087 0.163 -0.036
0.760 -0.475 0.168 0.139 -1.528 -0.070 -0.036 0.505
total augmentation occupancy for first ion, spin component: 2
0.567 -0.360 0.018 -0.050 0.010 -0.015 -0.018 -0.010
-0.360 0.295 0.072 0.252 0.074 -0.001 -0.008 -0.003
0.018 0.072 0.167 0.161 0.070 -0.044 -0.000 -0.005
-0.050 0.252 0.161 0.532 0.159 -0.003 -0.049 -0.004
0.010 0.074 0.070 0.159 0.160 -0.005 -0.001 -0.042
-0.015 -0.001 -0.044 -0.003 -0.005 0.015 -0.003 -0.000
-0.018 -0.008 -0.000 -0.049 -0.001 -0.003 0.009 -0.003
-0.010 -0.003 -0.005 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.62797 1770.18427 241.84328 235.38995 -404.58992 -286.22679
Hartree 1719.27755 2181.77916 1085.13927 128.20672 -313.60736 -214.95465
E(xc) -214.50147 -213.42298 -214.34667 0.76744 -0.14491 -0.13764
Local -3356.35650 -4494.16354 -1918.83236 -355.80350 714.17703 495.87205
n-local -85.35294 -84.61846 -94.99523 -1.47802 -2.96904 -2.53241
augment 12.97103 12.26028 16.43042 0.21251 0.55637 0.59628
Kinetic 847.65792 824.34662 880.73364 -7.62419 6.74888 7.22419
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7322836 -2.6905128 -3.0834980 -0.3290875 0.1710598 -0.1589573
in kB -0.3648002 -0.3592232 -0.4116926 -0.0439380 0.0228390 -0.0212232
external PRESSURE = -0.3785720 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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+03 -.457E+02 -.667E+02 0.118E+03 0.469E+02 0.652E+02 0.398E+00 -.135E+01 0.174E+01 0.146E-03 -.160E-03 -.143E-04
-.623E+02 0.391E+02 0.973E+02 0.617E+02 -.417E+02 -.967E+02 0.325E+00 0.251E+01 -.552E+00 0.628E-04 -.110E-03 -.334E-04
-.121E+03 -.136E+03 0.988E+01 0.122E+03 0.137E+03 -.101E+02 -.368E+00 -.810E+00 0.810E-01 0.111E-03 -.384E-04 -.653E-04
0.836E+02 0.157E+03 -.868E+02 -.886E+02 -.161E+03 0.899E+02 0.494E+01 0.409E+01 -.299E+01 0.178E-03 0.180E-03 -.214E-03
-.543E+02 -.111E+03 0.150E+02 0.556E+02 0.115E+03 -.157E+02 -.133E+01 -.409E+01 0.695E+00 0.159E-03 0.208E-03 -.733E-04
0.119E+03 -.166E+03 -.304E+01 -.122E+03 0.173E+03 0.274E+01 0.305E+01 -.633E+01 0.366E+00 -.315E-04 0.298E-04 -.232E-04
-.291E+01 0.145E+02 0.751E+02 0.203E+01 -.160E+02 -.805E+02 0.106E+01 0.152E+01 0.530E+01 0.247E-04 -.205E-04 -.363E-04
-.356E+02 -.523E+02 0.391E+02 0.377E+02 0.559E+02 -.428E+02 -.211E+01 -.388E+01 0.358E+01 0.481E-04 0.761E-05 -.397E-04
-.307E+02 -.337E+02 -.550E+02 0.316E+02 0.352E+02 0.609E+02 -.849E+00 -.129E+01 -.564E+01 0.347E-04 -.176E-04 -.529E-05
-.175E+02 0.744E+02 -.277E+02 0.198E+02 -.793E+02 0.292E+02 -.225E+01 0.497E+01 -.160E+01 0.913E-05 0.366E-04 -.420E-04
0.312E+02 -.146E+01 -.693E+02 -.331E+02 0.396E+01 0.737E+02 0.202E+01 -.249E+01 -.454E+01 0.140E-04 0.209E-04 -.456E-04
0.595E+02 0.388E+02 0.297E+02 -.638E+02 -.397E+02 -.331E+02 0.436E+01 0.932E+00 0.344E+01 0.199E-04 0.214E-04 -.261E-04
-.596E+02 0.870E+01 0.583E+00 0.646E+02 -.102E+02 -.496E+00 -.490E+01 0.152E+01 -.953E-01 0.412E-04 0.137E-04 -.274E-05
0.587E+01 -.377E+02 0.531E+02 -.653E+01 0.402E+02 -.576E+02 0.692E+00 -.256E+01 0.460E+01 0.230E-04 0.360E-05 0.523E-05
0.342E+01 -.468E+02 -.450E+02 -.385E+01 0.500E+02 0.490E+02 0.448E+00 -.331E+01 -.407E+01 0.247E-04 0.134E-04 0.476E-05
0.787E+02 -.145E+02 0.428E+01 -.842E+02 0.141E+02 -.469E+01 0.565E+01 0.449E+00 0.371E+00 -.227E-04 -.858E-05 -.120E-04
0.379E+01 -.544E+02 -.574E+02 -.263E+01 0.572E+02 0.619E+02 -.122E+01 -.281E+01 -.463E+01 0.671E-05 -.811E-05 -.297E-05
0.873E+00 -.562E+02 0.507E+02 0.965E+00 0.590E+02 -.549E+02 -.194E+01 -.289E+01 0.433E+01 0.928E-05 0.187E-05 -.271E-04
-.180E+03 0.143E+03 0.429E+02 0.208E+03 -.157E+03 -.590E+02 -.280E+02 0.136E+02 0.161E+02 0.162E-03 0.122E-03 -.196E-03
0.133E+03 0.162E+03 -.178E+02 -.156E+03 -.197E+03 0.221E+02 0.236E+02 0.350E+02 -.426E+01 0.954E-04 0.855E-04 -.345E-05
0.143E+03 0.565E+02 -.279E+01 -.160E+03 -.856E+02 0.103E+01 0.166E+02 0.290E+02 0.178E+01 0.124E-03 -.107E-03 0.175E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.617E+02 -.140E+02 0.568E-13 -.284E-13 0.311E-14 0.202E+02 0.617E+02 0.140E+02 0.124E-02 0.273E-03 -.678E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.90644 10.11182 10.61203 -0.024034 -0.159628 0.217935
6.82831 10.97431 9.24305 -0.195073 -0.083105 0.023214
7.44702 12.11607 9.57078 0.232311 0.073280 -0.163474
4.94392 7.70338 11.34294 -0.064164 -0.112204 0.068851
24.52149 10.17547 9.69286 -0.095159 0.165297 -0.005557
3.76052 11.79253 10.43873 -0.048756 0.294717 0.066544
6.62602 10.68364 8.20668 0.169471 0.062229 -0.120561
7.85188 12.85713 8.87206 -0.051046 -0.217700 -0.164921
7.59755 12.35734 10.61883 0.018226 0.154257 0.313608
5.38342 6.74293 11.64934 0.017061 0.040422 -0.059516
4.55572 8.21538 12.24332 0.117335 0.007105 -0.118496
4.09478 7.52115 10.66359 0.088475 0.011520 0.007645
25.59045 9.84594 9.71231 0.063260 -0.018014 -0.005427
24.38370 10.71934 8.72914 0.030745 -0.044946 0.033294
24.43288 10.88262 10.55201 0.021711 -0.034079 -0.015940
2.66614 11.70294 10.36497 0.069441 0.043969 -0.033929
4.01223 12.34608 11.36235 -0.074497 -0.016883 -0.069426
4.15104 12.36187 9.57486 -0.105175 -0.040228 0.061183
5.96514 8.46470 10.67131 -0.013144 0.077675 -0.054023
23.75416 9.06277 9.82644 -0.021206 -0.070264 -0.010362
4.30068 10.47870 10.47339 -0.135782 -0.133423 0.029358
-----------------------------------------------------------------------------------
total drift: 0.024141 -0.011107 -0.058396
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6021659373 eV
energy without entropy= -111.5839952846 energy(sigma->0) = -111.59610905
d Force = 0.2129329E-01[ 0.128E-01, 0.298E-01] d Energy = 0.2157745E-01-0.284E-03
d Force = 0.6720786E+00[ 0.789E+00, 0.555E+00] d Ewald = 0.6720284E+00 0.502E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.021577 1 .order -0.021293 -0.029771 -0.012816
(g-gl).g = 0.866E-01 g.g = 0.737E-01 gl.gl = 0.937E-01
g(Force) = 0.737E-01 g(Stress)= 0.000E+00 ortho =-0.413E-02
gamma = 0.92418
trial = 0.42575
opt step = 0.70179 (harmonic = 0.74754) maximal distance =0.05526364
next E = -111.606398 (d E = -0.02581)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2910707E-02 (-0.1642129E+00)
number of electron 54.0000018 magnetization 1.7418080
augmentation part 2.3910287 magnetization 0.1826048
free energy = -0.111605068237E+03 energy without entropy= -0.111585989848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1465282E-02 (-0.3078927E-02)
number of electron 54.0000018 magnetization 1.7422482
augmentation part 2.3876942 magnetization 0.1676251
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7365
0.7365
free energy = -0.111606533520E+03 energy without entropy= -0.111589819106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5515444E-04 (-0.1891533E-03)
number of electron 54.0000018 magnetization 1.7422218
augmentation part 2.3891830 magnetization 0.1750387
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9337
1.2532 0.6143
free energy = -0.111606588674E+03 energy without entropy= -0.111588019069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2129743E-03 (-0.1003598E-03)
number of electron 54.0000017 magnetization 1.7415432
augmentation part 2.3916353 magnetization 0.2050496
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7671
1.2709 0.5152 0.5152
free energy = -0.111606801648E+03 energy without entropy= -0.111585323049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3474577E-03 (-0.2561784E-04)
number of electron 54.0000018 magnetization 1.7413381
augmentation part 2.3887636 magnetization 0.1711797
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
1.5927 1.0263 0.3896 0.3896
free energy = -0.111606454191E+03 energy without entropy= -0.111589163613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2386089E-03 (-0.5237967E-04)
number of electron 54.0000018 magnetization 1.7416782
augmentation part 2.3878516 magnetization 0.1591478
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
1.9823 1.9823 0.8291 0.3957 0.3957
free energy = -0.111606692800E+03 energy without entropy= -0.111590589986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1272351E-03 (-0.4788824E-04)
number of electron 54.0000018 magnetization 1.7412336
augmentation part 2.3901946 magnetization 0.1878705
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
2.1430 2.1430 1.0847 0.7545 0.3884 0.3884
free energy = -0.111606565564E+03 energy without entropy= -0.111586859295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1225265E-03 (-0.3833269E-04)
number of electron 54.0000018 magnetization 1.7412832
augmentation part 2.3890788 magnetization 0.1741981
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0724
2.0693 1.5463 1.5463 0.9263 0.6427 0.3879 0.3879
free energy = -0.111606688091E+03 energy without entropy= -0.111588642016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1562062E-03 (-0.3473156E-04)
number of electron 54.0000018 magnetization 1.7413521
augmentation part 2.3890329 magnetization 0.1732267
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
2.0275 2.0275 2.2998 0.9415 0.9415 0.3887 0.3887 0.6450
free energy = -0.111606844297E+03 energy without entropy= -0.111588937855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6140500E-04 (-0.5857950E-04)
number of electron 54.0000018 magnetization 1.7413424
augmentation part 2.3891074 magnetization 0.1739652
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
2.3166 2.3166 2.3972 1.0269 1.0269 0.3887 0.3887 0.6964 0.6435
free energy = -0.111606782892E+03 energy without entropy= -0.111588781734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4217013E-04 (-0.2851761E-04)
number of electron 54.0000018 magnetization 1.7412547
augmentation part 2.3891820 magnetization 0.1749932
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
2.4696 2.4696 2.4144 1.1013 1.1013 0.3887 0.3887 0.7051 0.7051 0.6422
free energy = -0.111606825062E+03 energy without entropy= -0.111588680948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4477546E-04 (-0.1235482E-04)
number of electron 54.0000018 magnetization 1.7411806
augmentation part 2.3891237 magnetization 0.1742916
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
2.4836 2.4836 2.4432 1.2500 1.2500 0.3887 0.3887 0.8389 0.8389 0.6474
0.6474
free energy = -0.111606869838E+03 energy without entropy= -0.111588805725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 13) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1179369E-03 (-0.6212349E-06)
number of electron 54.0000018 magnetization 1.7410649
augmentation part 2.3891839 magnetization 0.1748780
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
2.4834 2.4834 2.4860 1.3924 1.3924 1.0328 1.0328 0.3887 0.3887 0.7473
0.6409 0.6122
free energy = -0.111606987775E+03 energy without entropy= -0.111588839744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1525309E-04 (-0.1070691E-06)
number of electron 54.0000018 magnetization 1.7409917
augmentation part 2.3891860 magnetization 0.1748147
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
2.4829 2.4829 2.5690 1.8835 1.3586 0.3887 0.3887 1.0106 0.9115 0.9115
0.7131 0.6093 0.6093
free energy = -0.111607003028E+03 energy without entropy= -0.111588846324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6931096E-05 (-0.2712569E-07)
number of electron 54.0000018 magnetization 1.7409917
augmentation part 2.3891860 magnetization 0.1748147
free energy = -0.111607009959E+03 energy without entropy= -0.111588896204E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3658 2 -59.2486 3 -59.5242 4 -59.9694 5 -59.2635
6 -60.0818 7 -42.7556 8 -42.6618 9 -42.6366 10 -42.2376
11 -42.2751 12 -42.1972 13 -42.1700 14 -41.3879 15 -41.5316
16 -42.3350 17 -42.3031 18 -42.2962 19 -81.0284 20 -79.6927
21 -81.1032
E-fermi : -4.5666 XC(G=0): -0.2782 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9889 1.00000
2 -25.4436 1.00000
3 -24.4707 1.00000
4 -19.5539 1.00000
5 -17.4534 1.00000
6 -17.1243 1.00000
7 -15.6997 1.00000
8 -14.8701 1.00000
9 -13.4100 1.00000
10 -12.2029 1.00000
11 -12.0997 1.00000
12 -11.4672 1.00000
13 -11.3927 1.00000
14 -11.0946 1.00000
15 -10.8540 1.00000
16 -10.7475 1.00000
17 -10.5443 1.00000
18 -10.3396 1.00000
19 -9.5453 1.00000
20 -9.0623 1.00000
21 -8.1837 1.00000
22 -7.8818 1.00000
23 -7.7693 1.00000
24 -7.5093 1.00000
25 -7.2560 1.00000
26 -6.4579 1.00000
27 -5.3774 1.00000
28 -4.6666 0.87013
29 -2.1966 -0.00000
30 -0.7049 -0.00000
31 -0.5637 -0.00000
32 -0.3758 -0.00000
33 -0.2541 -0.00000
34 -0.1440 -0.00000
35 -0.1087 -0.00000
36 0.1071 -0.00000
37 0.1442 -0.00000
38 0.1990 -0.00000
39 0.2581 -0.00000
40 0.3018 -0.00000
41 0.3226 -0.00000
42 0.3660 -0.00000
43 0.4028 -0.00000
44 0.4300 -0.00000
45 0.4552 -0.00000
46 0.5023 -0.00000
47 0.5250 -0.00000
48 0.5475 -0.00000
49 0.5545 -0.00000
50 0.5862 -0.00000
51 0.5928 -0.00000
52 0.6358 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9004 1.00000
2 -25.3549 1.00000
3 -23.5776 1.00000
4 -19.5092 1.00000
5 -17.4253 1.00000
6 -17.1039 1.00000
7 -15.3732 1.00000
8 -14.8050 1.00000
9 -13.2972 1.00000
10 -12.1528 1.00000
11 -12.0275 1.00000
12 -11.4392 1.00000
13 -11.3351 1.00000
14 -11.0553 1.00000
15 -10.8381 1.00000
16 -10.4900 1.00000
17 -10.2438 1.00000
18 -10.0980 1.00000
19 -9.1144 1.00000
20 -8.9154 1.00000
21 -8.0170 1.00000
22 -7.7928 1.00000
23 -7.6875 1.00000
24 -7.4420 1.00000
25 -7.1620 1.00000
26 -4.9760 1.00685
27 -4.4641 0.12301
28 -3.1188 -0.00000
29 -2.1460 -0.00000
30 -0.6244 -0.00000
31 -0.4633 -0.00000
32 -0.2792 -0.00000
33 -0.1694 -0.00000
34 -0.0646 -0.00000
35 0.0587 -0.00000
36 0.1850 -0.00000
37 0.2427 -0.00000
38 0.3092 -0.00000
39 0.3408 -0.00000
40 0.3855 -0.00000
41 0.4231 -0.00000
42 0.4299 -0.00000
43 0.4818 -0.00000
44 0.5000 -0.00000
45 0.5382 -0.00000
46 0.5832 -0.00000
47 0.6128 -0.00000
48 0.6209 -0.00000
49 0.6271 -0.00000
50 0.6647 -0.00000
51 0.6789 -0.00000
52 0.7261 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.544 -0.002 0.009 0.001 -0.004 0.017 0.001
27.544 38.444 -0.002 0.013 0.001 -0.005 0.024 0.002
-0.002 -0.002 4.378 0.003 -0.000 8.168 0.005 -0.000
0.009 0.013 0.003 4.378 0.003 0.005 8.168 0.005
0.001 0.001 -0.000 0.003 4.377 -0.000 0.005 8.167
-0.004 -0.005 8.168 0.005 -0.000 15.248 0.009 -0.001
0.017 0.024 0.005 8.168 0.005 0.009 15.249 0.009
0.001 0.002 -0.000 0.005 8.167 -0.001 0.009 15.246
pseudopotential strength for first ion, spin component: 2
19.677 27.461 -0.010 -0.009 -0.007 -0.018 -0.017 -0.013
27.461 38.330 -0.013 -0.013 -0.009 -0.025 -0.023 -0.017
-0.010 -0.013 4.356 -0.002 -0.002 8.127 -0.005 -0.004
-0.009 -0.013 -0.002 4.348 -0.002 -0.005 8.112 -0.004
-0.007 -0.009 -0.002 -0.002 4.355 -0.004 -0.004 8.126
-0.018 -0.025 8.127 -0.005 -0.004 15.172 -0.008 -0.007
-0.017 -0.023 -0.005 8.112 -0.004 -0.008 15.145 -0.008
-0.013 -0.017 -0.004 -0.004 8.126 -0.007 -0.008 15.170
total augmentation occupancy for first ion, spin component: 1
9.211 -4.600 -1.459 -1.363 -1.933 0.570 0.420 0.761
-4.600 2.599 1.043 0.830 1.332 -0.366 -0.204 -0.476
-1.459 1.043 5.096 -0.791 -0.327 -1.616 0.273 0.169
-1.363 0.830 -0.791 2.684 -0.466 0.273 -0.613 0.150
-1.933 1.332 -0.327 -0.466 4.930 0.168 0.150 -1.541
0.570 -0.366 -1.616 0.273 0.168 0.540 -0.086 -0.070
0.420 -0.204 0.273 -0.613 0.150 -0.086 0.164 -0.040
0.761 -0.476 0.169 0.150 -1.541 -0.070 -0.040 0.509
total augmentation occupancy for first ion, spin component: 2
0.569 -0.361 0.019 -0.051 0.011 -0.015 -0.018 -0.011
-0.361 0.296 0.071 0.252 0.074 -0.000 -0.008 -0.003
0.019 0.071 0.166 0.160 0.070 -0.044 -0.000 -0.005
-0.051 0.252 0.160 0.531 0.160 -0.003 -0.049 -0.004
0.011 0.074 0.070 0.160 0.161 -0.005 -0.001 -0.042
-0.015 -0.000 -0.044 -0.003 -0.005 0.015 -0.003 -0.000
-0.018 -0.008 -0.000 -0.049 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.005 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1074.18018 1767.84496 242.06917 233.88569 -402.85126 -290.20937
Hartree 1719.49996 2181.45279 1084.69975 127.11022 -312.37145 -216.91150
E(xc) -214.52236 -213.45555 -214.37295 0.76862 -0.13887 -0.15116
Local -3357.91585 -4491.79314 -1918.49676 -353.29870 711.12038 501.78898
n-local -85.35025 -84.75184 -95.01651 -1.50443 -3.06088 -2.50139
augment 12.96204 12.26750 16.43234 0.21906 0.57836 0.57039
Kinetic 847.53283 824.79720 880.87060 -7.51976 6.98285 7.25198
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6692957 -2.6939373 -2.8702256 -0.3392885 0.2591373 -0.1620698
in kB -0.3563904 -0.3596804 -0.3832175 -0.0453000 0.0345987 -0.0216387
external PRESSURE = -0.3664295 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.117E+03 -.449E+02 -.667E+02 0.117E+03 0.462E+02 0.651E+02 0.342E+00 -.159E+01 0.188E+01 0.309E-03 0.954E-04 -.839E-03
-.623E+02 0.391E+02 0.966E+02 0.619E+02 -.417E+02 -.960E+02 0.336E+00 0.268E+01 -.534E+00 0.862E-03 0.514E-03 -.116E-02
-.120E+03 -.136E+03 0.101E+02 0.121E+03 0.137E+03 -.103E+02 -.260E+00 -.826E+00 0.140E+00 0.113E-02 0.285E-03 -.949E-03
0.833E+02 0.157E+03 -.860E+02 -.882E+02 -.161E+03 0.890E+02 0.494E+01 0.413E+01 -.297E+01 0.576E-04 0.162E-03 -.500E-03
-.548E+02 -.111E+03 0.149E+02 0.560E+02 0.115E+03 -.156E+02 -.132E+01 -.411E+01 0.600E+00 -.697E-04 -.516E-03 0.567E-03
0.119E+03 -.166E+03 -.199E+01 -.123E+03 0.173E+03 0.166E+01 0.307E+01 -.636E+01 0.452E+00 -.798E-03 0.809E-03 -.609E-03
-.328E+01 0.145E+02 0.754E+02 0.239E+01 -.161E+02 -.811E+02 0.102E+01 0.152E+01 0.540E+01 0.165E-03 0.795E-04 -.297E-03
-.369E+02 -.513E+02 0.391E+02 0.390E+02 0.549E+02 -.429E+02 -.225E+01 -.378E+01 0.358E+01 0.281E-03 -.983E-04 -.184E-03
-.304E+02 -.341E+02 -.547E+02 0.313E+02 0.355E+02 0.605E+02 -.831E+00 -.132E+01 -.559E+01 0.220E-03 0.832E-04 -.257E-03
-.180E+02 0.745E+02 -.277E+02 0.204E+02 -.795E+02 0.292E+02 -.232E+01 0.499E+01 -.161E+01 0.165E-04 -.894E-04 -.263E-04
0.310E+02 -.130E+01 -.696E+02 -.329E+02 0.386E+01 0.741E+02 0.202E+01 -.250E+01 -.459E+01 -.821E-04 0.124E-04 0.798E-05
0.595E+02 0.389E+02 0.297E+02 -.639E+02 -.398E+02 -.332E+02 0.439E+01 0.955E+00 0.346E+01 -.131E-03 0.744E-05 -.162E-03
-.596E+02 0.867E+01 0.672E+00 0.644E+02 -.102E+02 -.599E+00 -.487E+01 0.151E+01 -.825E-01 -.400E-04 -.352E-04 0.110E-03
0.586E+01 -.376E+02 0.531E+02 -.650E+01 0.401E+02 -.576E+02 0.692E+00 -.254E+01 0.458E+01 0.801E-05 -.648E-04 0.144E-03
0.350E+01 -.469E+02 -.451E+02 -.394E+01 0.502E+02 0.493E+02 0.464E+00 -.334E+01 -.411E+01 0.126E-04 -.723E-04 0.682E-04
0.786E+02 -.146E+02 0.423E+01 -.842E+02 0.142E+02 -.465E+01 0.566E+01 0.433E+00 0.355E+00 -.129E-03 0.108E-03 -.105E-03
0.389E+01 -.544E+02 -.574E+02 -.275E+01 0.572E+02 0.619E+02 -.121E+01 -.279E+01 -.463E+01 -.184E-03 0.107E-03 -.110E-03
0.667E+00 -.559E+02 0.509E+02 0.118E+01 0.587E+02 -.552E+02 -.197E+01 -.285E+01 0.434E+01 -.117E-03 0.840E-05 -.123E-03
-.179E+03 0.142E+03 0.433E+02 0.207E+03 -.155E+03 -.594E+02 -.280E+02 0.135E+02 0.161E+02 0.144E-03 0.147E-03 -.901E-03
0.133E+03 0.162E+03 -.176E+02 -.157E+03 -.197E+03 0.217E+02 0.237E+02 0.350E+02 -.417E+01 0.343E-03 -.154E-03 0.542E-03
0.143E+03 0.565E+02 -.525E+01 -.160E+03 -.855E+02 0.394E+01 0.166E+02 0.289E+02 0.131E+01 -.745E-03 0.717E-03 -.170E-02
-----------------------------------------------------------------------------------------------
-.201E+02 -.615E+02 -.139E+02 0.853E-13 -.142E-12 -.351E-13 0.201E+02 0.615E+02 0.139E+02 0.126E-02 0.210E-02 -.648E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.90096 10.11833 10.61094 -0.043356 -0.338189 0.297860
6.82510 10.97022 9.24481 -0.114373 0.123881 0.115989
7.44293 12.11530 9.56841 0.322241 0.026318 -0.064468
4.94480 7.70018 11.34047 0.043691 -0.038024 0.033623
24.52184 10.17585 9.69459 -0.064743 0.139329 -0.108866
3.75422 11.79730 10.43942 0.002322 0.293068 0.117615
6.63370 10.68400 8.21118 0.139239 -0.030228 -0.288357
7.87362 12.84077 8.86730 -0.111301 -0.217900 -0.150798
7.59132 12.36478 10.61831 -0.013921 0.129208 0.209828
5.39144 6.74593 11.64461 0.040700 -0.060958 -0.041299
4.56147 8.20740 12.24166 0.064751 0.055656 -0.047346
4.09696 7.51539 10.66427 0.033001 0.002195 -0.038818
25.59252 9.84640 9.71158 0.020814 -0.010175 -0.007163
24.38355 10.71904 8.72841 0.047527 -0.059155 0.075225
24.43143 10.88040 10.55150 0.024712 0.027296 0.044423
2.65998 11.70999 10.36782 0.060741 0.023912 -0.059692
4.00430 12.34969 11.36478 -0.070311 0.010986 -0.103623
4.14988 12.35984 9.57321 -0.126079 -0.021652 0.081577
5.96377 8.46678 10.66897 -0.039581 0.195222 -0.064919
23.75358 9.06416 9.82566 -0.025112 -0.100219 -0.006846
4.29615 10.48435 10.48308 -0.190962 -0.150570 0.006054
-----------------------------------------------------------------------------------
total drift: 0.006661 0.000754 -0.053445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6070099587 eV
energy without entropy= -111.5888962037 energy(sigma->0) = -111.60097204
d Force = 0.4845037E-02[ 0.138E-02, 0.831E-02] d Energy = 0.4844021E-02 0.102E-05
d Force = 0.5612119E+00[ 0.611E+00, 0.512E+00] d Ewald = 0.5612295E+00-0.176E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1206914E-01 (-0.1701113E+00)
number of electron 54.0000016 magnetization 1.7424459
augmentation part 2.3864468 magnetization 0.1548982
free energy = -0.111619072169E+03 energy without entropy= -0.111603023116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2558928E-02 (-0.4270054E-02)
number of electron 54.0000015 magnetization 1.7407568
augmentation part 2.3909938 magnetization 0.2232825
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3508
0.3508
free energy = -0.111621631097E+03 energy without entropy= -0.111596621571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2244546E-03 (-0.2998674E-03)
number of electron 54.0000016 magnetization 1.7402134
augmentation part 2.3865378 magnetization 0.1779287
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
1.0344 0.3927
free energy = -0.111621406642E+03 energy without entropy= -0.111603034501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3781984E-03 (-0.1062739E-03)
number of electron 54.0000016 magnetization 1.7422268
augmentation part 2.3834073 magnetization 0.1311059
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7706
1.2722 0.5197 0.5197
free energy = -0.111621784841E+03 energy without entropy= -0.111608900726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2250182E-03 (-0.1756191E-03)
number of electron 54.0000015 magnetization 1.7406589
augmentation part 2.3929339 magnetization 0.2452697
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9452
2.1193 0.8836 0.3889 0.3889
free energy = -0.111621559822E+03 energy without entropy= -0.111594781312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6856310E-03 (-0.9264675E-04)
number of electron 54.0000016 magnetization 1.7407741
augmentation part 2.3863483 magnetization 0.1677943
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9581
2.3000 0.8588 0.8588 0.3865 0.3865
free energy = -0.111620874191E+03 energy without entropy= -0.111603145395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1076260E-02 (-0.1165260E-04)
number of electron 54.0000016 magnetization 1.7407786
augmentation part 2.3867556 magnetization 0.1714864
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9489
2.3672 0.9586 0.9586 0.3853 0.3853 0.6381
free energy = -0.111621950452E+03 energy without entropy= -0.111603714824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2105364E-04 (-0.7739060E-06)
number of electron 54.0000016 magnetization 1.7406992
augmentation part 2.3870155 magnetization 0.1750643
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9311
2.3659 1.0064 1.0064 0.3852 0.3852 0.6843 0.6843
free energy = -0.111621971506E+03 energy without entropy= -0.111603282828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1190431E-04 (-0.6983292E-06)
number of electron 54.0000016 magnetization 1.7406857
augmentation part 2.3869560 magnetization 0.1747101
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8509
2.3625 0.9476 0.9476 0.3855 0.3855 0.6281 0.6281 0.5227
free energy = -0.111621983410E+03 energy without entropy= -0.111603359386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4086124E-05 (-0.1544059E-06)
number of electron 54.0000016 magnetization 1.7406857
augmentation part 2.3869560 magnetization 0.1747101
free energy = -0.111621987496E+03 energy without entropy= -0.111603363862E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3497 2 -59.2338 3 -59.5052 4 -59.9887 5 -59.2597
6 -60.0645 7 -42.6894 8 -42.6980 9 -42.5519 10 -42.2790
11 -42.3214 12 -42.2260 13 -42.1334 14 -41.4377 15 -41.5480
16 -42.3421 17 -42.3776 18 -42.3347 19 -81.0553 20 -79.6817
21 -81.0591
E-fermi : -4.5593 XC(G=0): -0.2882 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9471 1.00000
2 -25.4247 1.00000
3 -24.4269 1.00000
4 -19.5066 1.00000
5 -17.4711 1.00000
6 -17.1601 1.00000
7 -15.7078 1.00000
8 -14.8267 1.00000
9 -13.3843 1.00000
10 -12.1952 1.00000
11 -12.0791 1.00000
12 -11.4646 1.00000
13 -11.3869 1.00000
14 -11.1206 1.00000
15 -10.8509 1.00000
16 -10.7195 1.00000
17 -10.4886 1.00000
18 -10.3553 1.00000
19 -9.5269 1.00000
20 -9.0595 1.00000
21 -8.2114 1.00000
22 -7.8972 1.00000
23 -7.7764 1.00000
24 -7.4990 1.00000
25 -7.2623 1.00000
26 -6.4540 1.00000
27 -5.3818 1.00000
28 -4.6593 0.87005
29 -2.1846 -0.00000
30 -0.7013 -0.00000
31 -0.5724 -0.00000
32 -0.3746 -0.00000
33 -0.2555 -0.00000
34 -0.1448 -0.00000
35 -0.1138 -0.00000
36 0.1113 -0.00000
37 0.1392 -0.00000
38 0.2048 -0.00000
39 0.2632 -0.00000
40 0.3214 -0.00000
41 0.3270 -0.00000
42 0.3483 -0.00000
43 0.4022 -0.00000
44 0.4276 -0.00000
45 0.4640 -0.00000
46 0.5141 -0.00000
47 0.5419 -0.00000
48 0.5525 -0.00000
49 0.5626 -0.00000
50 0.5944 -0.00000
51 0.6237 -0.00000
52 0.6371 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8578 1.00000
2 -25.3358 1.00000
3 -23.5314 1.00000
4 -19.4625 1.00000
5 -17.4436 1.00000
6 -17.1400 1.00000
7 -15.3833 1.00000
8 -14.7604 1.00000
9 -13.2716 1.00000
10 -12.1454 1.00000
11 -12.0081 1.00000
12 -11.4326 1.00000
13 -11.3359 1.00000
14 -11.0823 1.00000
15 -10.8357 1.00000
16 -10.4320 1.00000
17 -10.2615 1.00000
18 -10.0726 1.00000
19 -9.0967 1.00000
20 -8.9106 1.00000
21 -8.0501 1.00000
22 -7.7999 1.00000
23 -7.6892 1.00000
24 -7.4351 1.00000
25 -7.1715 1.00000
26 -4.9775 1.00590
27 -4.4572 0.12405
28 -3.1130 -0.00000
29 -2.1330 -0.00000
30 -0.6179 -0.00000
31 -0.4795 -0.00000
32 -0.2749 -0.00000
33 -0.1772 -0.00000
34 -0.0690 -0.00000
35 0.0406 -0.00000
36 0.1679 -0.00000
37 0.2055 -0.00000
38 0.2738 -0.00000
39 0.3144 -0.00000
40 0.3542 -0.00000
41 0.3982 -0.00000
42 0.4218 -0.00000
43 0.4683 -0.00000
44 0.4784 -0.00000
45 0.5192 -0.00000
46 0.5563 -0.00000
47 0.5837 -0.00000
48 0.5890 -0.00000
49 0.5991 -0.00000
50 0.6369 -0.00000
51 0.6469 -0.00000
52 0.7027 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.735 27.542 -0.002 0.010 0.001 -0.004 0.018 0.002
27.542 38.441 -0.003 0.013 0.002 -0.006 0.024 0.002
-0.002 -0.003 4.378 0.003 -0.000 8.168 0.005 -0.000
0.010 0.013 0.003 4.378 0.003 0.005 8.168 0.005
0.001 0.002 -0.000 0.003 4.377 -0.000 0.005 8.166
-0.004 -0.006 8.168 0.005 -0.000 15.248 0.009 -0.001
0.018 0.024 0.005 8.168 0.005 0.009 15.248 0.009
0.002 0.002 -0.000 0.005 8.166 -0.001 0.009 15.245
pseudopotential strength for first ion, spin component: 2
19.676 27.459 -0.010 -0.009 -0.006 -0.019 -0.016 -0.012
27.459 38.327 -0.014 -0.012 -0.009 -0.026 -0.023 -0.017
-0.010 -0.014 4.356 -0.002 -0.002 8.127 -0.004 -0.004
-0.009 -0.012 -0.002 4.348 -0.002 -0.004 8.112 -0.004
-0.006 -0.009 -0.002 -0.002 4.355 -0.004 -0.004 8.126
-0.019 -0.026 8.127 -0.004 -0.004 15.173 -0.008 -0.007
-0.016 -0.023 -0.004 8.112 -0.004 -0.008 15.144 -0.008
-0.012 -0.017 -0.004 -0.004 8.126 -0.007 -0.008 15.169
total augmentation occupancy for first ion, spin component: 1
9.268 -4.634 -1.583 -1.356 -1.887 0.619 0.418 0.743
-4.634 2.618 1.117 0.827 1.301 -0.395 -0.203 -0.465
-1.583 1.117 5.213 -0.776 -0.334 -1.659 0.268 0.172
-1.356 0.827 -0.776 2.680 -0.462 0.268 -0.613 0.149
-1.887 1.301 -0.334 -0.462 4.887 0.171 0.149 -1.525
0.619 -0.395 -1.659 0.268 0.171 0.556 -0.084 -0.072
0.418 -0.203 0.268 -0.613 0.149 -0.084 0.164 -0.040
0.743 -0.465 0.172 0.149 -1.525 -0.072 -0.040 0.503
total augmentation occupancy for first ion, spin component: 2
0.567 -0.361 0.017 -0.049 0.011 -0.014 -0.018 -0.011
-0.361 0.296 0.073 0.251 0.074 -0.001 -0.008 -0.003
0.017 0.073 0.167 0.161 0.070 -0.045 -0.001 -0.005
-0.049 0.251 0.161 0.529 0.160 -0.004 -0.049 -0.004
0.011 0.074 0.070 0.160 0.160 -0.005 -0.001 -0.042
-0.014 -0.001 -0.045 -0.004 -0.005 0.015 -0.003 -0.000
-0.018 -0.008 -0.001 -0.049 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.005 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.33194 1767.82693 242.45552 233.16965 -401.86612 -291.57860
Hartree 1718.12872 2180.94631 1083.57755 126.44126 -311.51715 -217.55893
E(xc) -214.49605 -213.45284 -214.33516 0.76964 -0.13672 -0.15936
Local -3353.14625 -4491.34364 -1917.32678 -351.84594 709.10918 503.61298
n-local -85.44585 -84.39991 -95.05742 -1.48666 -3.07275 -2.44507
augment 12.97965 12.23982 16.42916 0.20990 0.58130 0.56442
Kinetic 847.71761 824.69857 880.30900 -7.61377 7.09044 7.38295
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9860759 -2.5406167 -3.0039808 -0.3559185 0.1881768 -0.1816319
in kB -0.3986853 -0.3392099 -0.4010758 -0.0475204 0.0251244 -0.0242505
external PRESSURE = -0.3796570 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.117E+03 -.471E+02 -.670E+02 0.116E+03 0.482E+02 0.654E+02 0.298E+00 -.108E+01 0.180E+01 0.451E-03 -.728E-02 0.329E-02
-.608E+02 0.385E+02 0.958E+02 0.603E+02 -.410E+02 -.952E+02 0.492E+00 0.269E+01 -.663E+00 0.102E-02 -.293E-02 0.429E-03
-.120E+03 -.135E+03 0.983E+01 0.121E+03 0.136E+03 -.984E+01 -.350E+00 -.876E+00 0.301E+00 0.355E-02 -.600E-03 -.303E-02
0.824E+02 0.157E+03 -.854E+02 -.872E+02 -.161E+03 0.884E+02 0.496E+01 0.420E+01 -.302E+01 0.127E-02 -.707E-02 0.266E-02
-.541E+02 -.110E+03 0.147E+02 0.554E+02 0.114E+03 -.154E+02 -.123E+01 -.421E+01 0.651E+00 -.121E-02 0.151E-02 -.421E-02
0.118E+03 -.166E+03 -.176E+01 -.121E+03 0.172E+03 0.135E+01 0.296E+01 -.648E+01 0.415E+00 -.386E-02 0.355E-02 0.318E-02
-.383E+01 0.145E+02 0.751E+02 0.303E+01 -.160E+02 -.806E+02 0.931E+00 0.149E+01 0.534E+01 0.303E-03 -.743E-03 -.798E-03
-.375E+02 -.508E+02 0.396E+02 0.398E+02 0.545E+02 -.435E+02 -.233E+01 -.376E+01 0.368E+01 0.817E-03 -.427E-04 -.698E-03
-.298E+02 -.342E+02 -.543E+02 0.306E+02 0.356E+02 0.597E+02 -.753E+00 -.131E+01 -.547E+01 0.421E-03 -.349E-04 0.780E-03
-.184E+02 0.745E+02 -.275E+02 0.209E+02 -.796E+02 0.291E+02 -.236E+01 0.501E+01 -.160E+01 -.874E-04 -.532E-03 0.259E-03
0.309E+02 -.123E+01 -.697E+02 -.328E+02 0.383E+01 0.744E+02 0.202E+01 -.252E+01 -.464E+01 0.454E-03 -.158E-02 0.358E-03
0.595E+02 0.390E+02 0.297E+02 -.638E+02 -.400E+02 -.332E+02 0.440E+01 0.961E+00 0.347E+01 0.526E-03 -.146E-02 0.661E-03
-.593E+02 0.872E+01 0.646E+00 0.640E+02 -.102E+02 -.570E+00 -.482E+01 0.150E+01 -.851E-01 0.203E-04 0.380E-03 -.181E-03
0.580E+01 -.376E+02 0.533E+02 -.647E+01 0.402E+02 -.580E+02 0.690E+00 -.256E+01 0.465E+01 -.226E-03 0.262E-03 -.107E-03
0.348E+01 -.467E+02 -.453E+02 -.392E+01 0.501E+02 0.495E+02 0.460E+00 -.333E+01 -.415E+01 0.109E-03 0.357E-03 -.464E-03
0.786E+02 -.144E+02 0.441E+01 -.842E+02 0.140E+02 -.484E+01 0.567E+01 0.468E+00 0.371E+00 -.360E-03 0.616E-03 0.488E-03
0.384E+01 -.545E+02 -.577E+02 -.262E+01 0.574E+02 0.625E+02 -.123E+01 -.282E+01 -.475E+01 -.896E-03 0.324E-03 0.274E-03
0.460E+00 -.555E+02 0.513E+02 0.147E+01 0.584E+02 -.557E+02 -.200E+01 -.283E+01 0.443E+01 -.117E-02 0.594E-03 0.654E-03
-.179E+03 0.143E+03 0.438E+02 0.206E+03 -.156E+03 -.600E+02 -.278E+02 0.136E+02 0.162E+02 -.486E-03 -.341E-02 0.185E-02
0.132E+03 0.161E+03 -.175E+02 -.156E+03 -.196E+03 0.217E+02 0.235E+02 0.348E+02 -.418E+01 -.772E-03 0.122E-02 -.125E-02
0.144E+03 0.554E+02 -.616E+01 -.161E+03 -.840E+02 0.489E+01 0.168E+02 0.286E+02 0.128E+01 -.725E-02 -.555E-02 0.876E-02
-----------------------------------------------------------------------------------------------
-.203E+02 -.615E+02 -.141E+02 0.853E-13 0.853E-13 -.320E-13 0.203E+02 0.615E+02 0.140E+02 -.737E-02 -.224E-01 0.129E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.89631 10.11482 10.61713 -0.122385 -0.015675 0.191831
6.82031 10.97038 9.24867 -0.037853 0.199355 -0.001561
7.44768 12.11540 9.56534 0.174767 -0.175861 0.285578
4.94639 7.69717 11.33960 0.105945 0.029842 -0.064630
24.52056 10.17933 9.69321 0.017614 -0.097840 0.003471
3.75007 11.80727 10.44261 -0.015488 -0.097416 0.013628
6.64204 10.68354 8.20749 0.137620 -0.024101 -0.115540
7.88552 12.82482 8.86064 -0.044992 -0.093046 -0.231954
7.58685 12.37273 10.62283 -0.019711 0.089354 -0.050925
5.39772 6.74651 11.64051 0.070722 -0.111516 -0.029972
4.56681 8.20337 12.23946 0.024295 0.083007 0.019264
4.09919 7.51161 10.66382 0.024213 0.000937 -0.042930
25.59439 9.84647 9.71093 -0.082660 0.024549 -0.006699
24.38455 10.71747 8.72967 0.017161 0.011747 -0.022653
24.43104 10.87955 10.55219 0.015164 0.052889 0.046945
2.65728 11.71524 10.36834 0.033083 0.043176 -0.057288
3.99738 12.35235 11.36400 -0.008788 0.133826 0.059421
4.14617 12.35799 9.57400 -0.077146 0.053277 0.020551
5.96193 8.47270 10.66591 -0.082857 -0.097380 -0.018166
23.75262 9.06276 9.82499 0.036184 0.005267 -0.024516
4.28870 10.48462 10.48967 -0.164889 -0.014390 0.026146
-----------------------------------------------------------------------------------
total drift: 0.003067 -0.013318 -0.052056
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6219874959 eV
energy without entropy= -111.6033638620 energy(sigma->0) = -111.61577962
d Force = 0.1499146E-01[ 0.732E-02, 0.227E-01] d Energy = 0.1497754E-01 0.139E-04
d Force = 0.3479932E+01[ 0.349E+01, 0.347E+01] d Ewald = 0.3479958E+01-0.261E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014978 1 .order -0.014991 -0.022665 -0.007318
(g-gl).g = 0.282E-01 g.g = 0.452E-01 gl.gl = 0.737E-01
g(Force) = 0.452E-01 g(Stress)= 0.000E+00 ortho = 0.500E-02
gamma = 0.38237
trial = 0.48096
opt step = 0.71031 (harmonic = 0.71031) maximal distance =0.01757407
next E = -111.623746 (d E = -0.01674)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1066023E-02 (-0.3874097E-01)
number of electron 54.0000011 magnetization 1.7414372
augmentation part 2.3856022 magnetization 0.1650021
free energy = -0.111623049433E+03 energy without entropy= -0.111605462891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5487331E-03 (-0.9778017E-03)
number of electron 54.0000010 magnetization 1.7406090
augmentation part 2.3878522 magnetization 0.1986915
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3474
0.3474
free energy = -0.111623598166E+03 energy without entropy= -0.111601508495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5434698E-04 (-0.7101036E-04)
number of electron 54.0000011 magnetization 1.7402708
augmentation part 2.3857471 magnetization 0.1773073
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
1.0365 0.3997
free energy = -0.111623543819E+03 energy without entropy= -0.111604660070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.8419126E-04 (-0.2625257E-04)
number of electron 54.0000011 magnetization 1.7412381
augmentation part 2.3840389 magnetization 0.1519325
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7606
1.2672 0.5072 0.5072
free energy = -0.111623628010E+03 energy without entropy= -0.111607697675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.8255112E-04 (-0.4215730E-04)
number of electron 54.0000010 magnetization 1.7404877
augmentation part 2.3886047 magnetization 0.2065238
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9457
2.1242 0.8781 0.3903 0.3903
free energy = -0.111623545459E+03 energy without entropy= -0.111600868938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8082024E-04 (-0.2089134E-04)
number of electron 54.0000011 magnetization 1.7404933
augmentation part 2.3856796 magnetization 0.1724466
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9685
2.3183 0.8723 0.8723 0.3898 0.3898
free energy = -0.111623464639E+03 energy without entropy= -0.111604905767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2492219E-03 (-0.2799162E-05)
number of electron 54.0000011 magnetization 1.7404840
augmentation part 2.3857779 magnetization 0.1730363
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9725
2.3923 1.0040 1.0040 0.3887 0.3887 0.6571
free energy = -0.111623713861E+03 energy without entropy= -0.111605065004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1734057E-04 (-0.4514885E-06)
number of electron 54.0000011 magnetization 1.7404357
augmentation part 2.3859573 magnetization 0.1754090
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9124
2.3628 0.9494 0.9494 0.3884 0.3884 0.6741 0.6741
free energy = -0.111623731201E+03 energy without entropy= -0.111604780241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8373502E-05 (-0.3791353E-06)
number of electron 54.0000011 magnetization 1.7404357
augmentation part 2.3859573 magnetization 0.1754090
free energy = -0.111623739575E+03 energy without entropy= -0.111604875615E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3418 2 -59.2256 3 -59.4951 4 -59.9993 5 -59.2577
6 -60.0558 7 -42.6561 8 -42.7136 9 -42.5101 10 -42.3009
11 -42.3451 12 -42.2414 13 -42.1161 14 -41.4648 15 -41.5516
16 -42.3443 17 -42.4129 18 -42.3516 19 -81.0688 20 -79.6761
21 -81.0373
E-fermi : -4.5554 XC(G=0): -0.2921 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9321 1.00000
2 -25.4109 1.00000
3 -24.4056 1.00000
4 -19.4825 1.00000
5 -17.4805 1.00000
6 -17.1767 1.00000
7 -15.7114 1.00000
8 -14.8047 1.00000
9 -13.3718 1.00000
10 -12.1914 1.00000
11 -12.0676 1.00000
12 -11.4646 1.00000
13 -11.3842 1.00000
14 -11.1337 1.00000
15 -10.8490 1.00000
16 -10.7057 1.00000
17 -10.4599 1.00000
18 -10.3626 1.00000
19 -9.5176 1.00000
20 -9.0569 1.00000
21 -8.2250 1.00000
22 -7.9064 1.00000
23 -7.7780 1.00000
24 -7.4938 1.00000
25 -7.2623 1.00000
26 -6.4515 1.00000
27 -5.3833 1.00000
28 -4.6554 0.86993
29 -2.1777 -0.00000
30 -0.6960 -0.00000
31 -0.5761 -0.00000
32 -0.3703 -0.00000
33 -0.2540 -0.00000
34 -0.1438 -0.00000
35 -0.1142 -0.00000
36 0.1066 -0.00000
37 0.1349 -0.00000
38 0.1998 -0.00000
39 0.2621 -0.00000
40 0.3223 -0.00000
41 0.3280 -0.00000
42 0.3487 -0.00000
43 0.4019 -0.00000
44 0.4281 -0.00000
45 0.4619 -0.00000
46 0.5094 -0.00000
47 0.5420 -0.00000
48 0.5516 -0.00000
49 0.5599 -0.00000
50 0.5911 -0.00000
51 0.6180 -0.00000
52 0.6351 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8426 1.00000
2 -25.3218 1.00000
3 -23.5091 1.00000
4 -19.4387 1.00000
5 -17.4533 1.00000
6 -17.1568 1.00000
7 -15.3878 1.00000
8 -14.7379 1.00000
9 -13.2594 1.00000
10 -12.1415 1.00000
11 -11.9973 1.00000
12 -11.4306 1.00000
13 -11.3364 1.00000
14 -11.0960 1.00000
15 -10.8339 1.00000
16 -10.4022 1.00000
17 -10.2698 1.00000
18 -10.0600 1.00000
19 -9.0878 1.00000
20 -8.9068 1.00000
21 -8.0668 1.00000
22 -7.8044 1.00000
23 -7.6890 1.00000
24 -7.4307 1.00000
25 -7.1734 1.00000
26 -4.9777 1.00549
27 -4.4535 0.12459
28 -3.1100 -0.00000
29 -2.1258 -0.00000
30 -0.6129 -0.00000
31 -0.4825 -0.00000
32 -0.2725 -0.00000
33 -0.1786 -0.00000
34 -0.0695 -0.00000
35 0.0382 -0.00000
36 0.1628 -0.00000
37 0.1993 -0.00000
38 0.2678 -0.00000
39 0.3092 -0.00000
40 0.3475 -0.00000
41 0.3956 -0.00000
42 0.4161 -0.00000
43 0.4659 -0.00000
44 0.4710 -0.00000
45 0.5132 -0.00000
46 0.5481 -0.00000
47 0.5793 -0.00000
48 0.5835 -0.00000
49 0.5949 -0.00000
50 0.6289 -0.00000
51 0.6422 -0.00000
52 0.6933 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.735 27.541 -0.002 0.010 0.001 -0.005 0.018 0.002
27.541 38.440 -0.003 0.013 0.002 -0.007 0.025 0.003
-0.002 -0.003 4.378 0.003 -0.000 8.168 0.005 -0.000
0.010 0.013 0.003 4.378 0.003 0.005 8.168 0.005
0.001 0.002 -0.000 0.003 4.377 -0.000 0.005 8.166
-0.005 -0.007 8.168 0.005 -0.000 15.249 0.010 -0.000
0.018 0.025 0.005 8.168 0.005 0.010 15.248 0.009
0.002 0.003 -0.000 0.005 8.166 -0.000 0.009 15.245
pseudopotential strength for first ion, spin component: 2
19.675 27.459 -0.010 -0.009 -0.006 -0.019 -0.016 -0.012
27.459 38.326 -0.014 -0.012 -0.009 -0.027 -0.022 -0.016
-0.010 -0.014 4.356 -0.002 -0.002 8.127 -0.004 -0.004
-0.009 -0.012 -0.002 4.348 -0.002 -0.004 8.112 -0.004
-0.006 -0.009 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.019 -0.027 8.127 -0.004 -0.004 15.173 -0.008 -0.007
-0.016 -0.022 -0.004 8.112 -0.004 -0.008 15.144 -0.008
-0.012 -0.016 -0.004 -0.004 8.125 -0.007 -0.008 15.169
total augmentation occupancy for first ion, spin component: 1
9.296 -4.651 -1.644 -1.353 -1.865 0.643 0.417 0.734
-4.651 2.628 1.154 0.826 1.286 -0.409 -0.203 -0.459
-1.644 1.154 5.270 -0.768 -0.338 -1.681 0.265 0.174
-1.353 0.826 -0.768 2.678 -0.459 0.265 -0.612 0.149
-1.865 1.286 -0.338 -0.459 4.866 0.173 0.148 -1.517
0.643 -0.409 -1.681 0.265 0.173 0.564 -0.083 -0.072
0.417 -0.203 0.265 -0.612 0.148 -0.083 0.164 -0.040
0.734 -0.459 0.174 0.149 -1.517 -0.072 -0.040 0.501
total augmentation occupancy for first ion, spin component: 2
0.567 -0.361 0.016 -0.048 0.011 -0.014 -0.018 -0.011
-0.361 0.296 0.074 0.250 0.074 -0.001 -0.008 -0.003
0.016 0.074 0.168 0.161 0.070 -0.045 -0.001 -0.005
-0.048 0.250 0.161 0.528 0.159 -0.004 -0.049 -0.004
0.011 0.074 0.070 0.159 0.160 -0.005 -0.001 -0.042
-0.014 -0.001 -0.045 -0.004 -0.005 0.015 -0.003 -0.000
-0.018 -0.008 -0.001 -0.049 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.005 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.52708 1767.78180 242.63712 232.79932 -401.36635 -292.23532
Hartree 1717.46699 2180.68708 1083.03559 126.11283 -311.09856 -217.87881
E(xc) -214.48329 -213.45137 -214.31689 0.76998 -0.13506 -0.16420
Local -3350.88499 -4491.07832 -1916.75738 -351.11911 708.10491 504.51413
n-local -85.49135 -84.23370 -95.07993 -1.48078 -3.08097 -2.41185
augment 12.98737 12.22698 16.42793 0.20546 0.58519 0.55770
Kinetic 847.79648 824.65689 880.04246 -7.65624 7.16262 7.42291
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1375702 -2.4664906 -3.0669494 -0.3685397 0.1717767 -0.1954487
in kB -0.4189120 -0.3293129 -0.4094831 -0.0492055 0.0229347 -0.0260953
external PRESSURE = -0.3859027 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.116E+03 -.482E+02 -.672E+02 0.116E+03 0.491E+02 0.656E+02 0.276E+00 -.829E+00 0.176E+01 0.796E-04 -.524E-02 0.263E-02
-.601E+02 0.382E+02 0.954E+02 0.596E+02 -.406E+02 -.948E+02 0.568E+00 0.269E+01 -.723E+00 0.443E-03 -.252E-02 0.738E-03
-.120E+03 -.135E+03 0.968E+01 0.121E+03 0.136E+03 -.960E+01 -.394E+00 -.898E+00 0.374E+00 0.204E-02 -.838E-03 -.160E-02
0.819E+02 0.157E+03 -.851E+02 -.868E+02 -.162E+03 0.880E+02 0.497E+01 0.423E+01 -.305E+01 0.747E-03 -.550E-02 0.228E-02
-.538E+02 -.110E+03 0.146E+02 0.551E+02 0.114E+03 -.152E+02 -.119E+01 -.425E+01 0.672E+00 -.106E-02 0.223E-02 0.140E-02
0.117E+03 -.165E+03 -.164E+01 -.120E+03 0.171E+03 0.120E+01 0.291E+01 -.654E+01 0.395E+00 -.241E-02 0.172E-02 0.243E-02
-.408E+01 0.145E+02 0.750E+02 0.333E+01 -.160E+02 -.803E+02 0.888E+00 0.147E+01 0.531E+01 0.189E-03 -.619E-03 -.455E-03
-.378E+02 -.506E+02 0.398E+02 0.401E+02 0.543E+02 -.438E+02 -.237E+01 -.376E+01 0.372E+01 0.536E-03 -.543E-04 -.471E-03
-.295E+02 -.343E+02 -.541E+02 0.302E+02 0.357E+02 0.594E+02 -.717E+00 -.131E+01 -.541E+01 0.199E-03 -.128E-03 0.600E-03
-.186E+02 0.745E+02 -.274E+02 0.211E+02 -.797E+02 0.290E+02 -.238E+01 0.502E+01 -.160E+01 -.259E-04 -.550E-03 0.266E-03
0.308E+02 -.119E+01 -.698E+02 -.328E+02 0.382E+01 0.745E+02 0.202E+01 -.254E+01 -.466E+01 0.323E-03 -.122E-02 0.337E-03
0.594E+02 0.390E+02 0.297E+02 -.638E+02 -.400E+02 -.332E+02 0.440E+01 0.963E+00 0.347E+01 0.376E-03 -.116E-02 0.543E-03
-.592E+02 0.874E+01 0.633E+00 0.639E+02 -.102E+02 -.556E+00 -.479E+01 0.150E+01 -.864E-01 0.615E-04 0.380E-03 -.165E-03
0.577E+01 -.376E+02 0.534E+02 -.646E+01 0.402E+02 -.582E+02 0.689E+00 -.257E+01 0.469E+01 0.974E-04 0.358E-03 0.402E-04
0.347E+01 -.467E+02 -.454E+02 -.391E+01 0.500E+02 0.496E+02 0.459E+00 -.333E+01 -.416E+01 -.204E-03 0.358E-03 -.134E-04
0.786E+02 -.144E+02 0.449E+01 -.843E+02 0.139E+02 -.493E+01 0.567E+01 0.485E+00 0.379E+00 -.214E-03 0.353E-03 0.404E-03
0.382E+01 -.545E+02 -.578E+02 -.255E+01 0.575E+02 0.628E+02 -.124E+01 -.284E+01 -.480E+01 -.614E-03 0.125E-03 0.251E-03
0.361E+00 -.553E+02 0.515E+02 0.160E+01 0.582E+02 -.560E+02 -.202E+01 -.281E+01 0.447E+01 -.807E-03 0.303E-03 0.538E-03
-.178E+03 0.143E+03 0.441E+02 0.206E+03 -.157E+03 -.603E+02 -.277E+02 0.136E+02 0.162E+02 -.467E-03 -.364E-02 0.215E-02
0.132E+03 0.161E+03 -.175E+02 -.155E+03 -.196E+03 0.216E+02 0.234E+02 0.348E+02 -.418E+01 -.507E-03 0.141E-02 -.363E-03
0.144E+03 0.549E+02 -.658E+01 -.161E+03 -.833E+02 0.534E+01 0.169E+02 0.284E+02 0.127E+01 -.440E-02 -.409E-02 0.616E-02
-----------------------------------------------------------------------------------------------
-.204E+02 -.615E+02 -.141E+02 0.853E-13 -.711E-13 0.222E-13 0.204E+02 0.615E+02 0.141E+02 -.562E-02 -.183E-01 0.177E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.89409 10.11315 10.62008 -0.160581 0.147395 0.141561
6.81802 10.97045 9.25051 0.001684 0.235964 -0.058620
7.44995 12.11544 9.56388 0.101839 -0.269791 0.448448
4.94715 7.69574 11.33919 0.137446 0.060455 -0.113236
24.51995 10.18099 9.69255 0.056638 -0.209035 0.060199
3.74809 11.81203 10.44413 -0.026379 -0.280175 -0.040188
6.64602 10.68332 8.20573 0.135181 -0.021717 -0.032990
7.89120 12.81721 8.85746 -0.013094 -0.035670 -0.270420
7.58471 12.37653 10.62498 -0.020482 0.069821 -0.172176
5.40072 6.74679 11.63855 0.084964 -0.135866 -0.024380
4.56935 8.20145 12.23840 0.004906 0.095686 0.051663
4.10025 7.50981 10.66360 0.019886 -0.000132 -0.044481
25.59528 9.84651 9.71062 -0.131355 0.040509 -0.007048
24.38503 10.71672 8.73027 0.002752 0.044811 -0.070487
24.43085 10.87914 10.55251 0.010432 0.065700 0.048325
2.65599 11.71774 10.36858 0.020307 0.052036 -0.055685
3.99408 12.35362 11.36362 0.021213 0.193322 0.140413
4.14441 12.35711 9.57438 -0.053958 0.088163 -0.008167
5.96106 8.47553 10.66445 -0.104174 -0.243217 0.003474
23.75216 9.06209 9.82466 0.065015 0.054812 -0.033934
4.28514 10.48475 10.49282 -0.152241 0.046929 0.037729
-----------------------------------------------------------------------------------
total drift: 0.004528 -0.011628 -0.057234
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6237395749 eV
energy without entropy= -111.6048756150 energy(sigma->0) = -111.61745159
d Force = 0.1743580E-02[-0.281E-05, 0.349E-02] d Energy = 0.1752079E-02-0.850E-05
d Force = 0.1668362E+01[ 0.167E+01, 0.167E+01] d Ewald = 0.1668364E+01-0.275E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1040962E-01 (-0.1180258E+00)
number of electron 53.9999994 magnetization 1.7420093
augmentation part 2.3842576 magnetization 0.1547199
free energy = -0.111634140817E+03 energy without entropy= -0.111618041888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1122356E-02 (-0.2517443E-02)
number of electron 53.9999994 magnetization 1.7411828
augmentation part 2.3886634 magnetization 0.1942035
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4437
0.4437
free energy = -0.111635263173E+03 energy without entropy= -0.111613461172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2686076E-03 (-0.1661067E-03)
number of electron 53.9999994 magnetization 1.7409873
augmentation part 2.3860590 magnetization 0.1760459
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8114
1.1198 0.5029
free energy = -0.111635531780E+03 energy without entropy= -0.111616972040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3780044E-03 (-0.4102623E-04)
number of electron 53.9999995 magnetization 1.7423172
augmentation part 2.3825773 magnetization 0.1342056
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7539
1.2936 0.4840 0.4840
free energy = -0.111635909785E+03 energy without entropy= -0.111622343905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5770936E-03 (-0.6163648E-04)
number of electron 53.9999994 magnetization 1.7421275
augmentation part 2.3879405 magnetization 0.1978440
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9732
2.2123 0.8922 0.3941 0.3941
free energy = -0.111635332691E+03 energy without entropy= -0.111613694676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4017066E-03 (-0.2379254E-04)
number of electron 53.9999994 magnetization 1.7421298
augmentation part 2.3862843 magnetization 0.1796031
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
2.3175 0.8835 0.7662 0.3972 0.3972
free energy = -0.111635734398E+03 energy without entropy= -0.111616446164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1454106E-03 (-0.4881179E-05)
number of electron 53.9999994 magnetization 1.7422112
augmentation part 2.3857026 magnetization 0.1721453
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9159
2.3377 0.8833 0.8833 0.3958 0.3958 0.5991
free energy = -0.111635879808E+03 energy without entropy= -0.111617520992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5323315E-04 (-0.4200360E-06)
number of electron 53.9999994 magnetization 1.7422464
augmentation part 2.3858158 magnetization 0.1736665
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8698
2.3353 0.3949 0.3949 0.8043 0.8043 0.6775 0.6775
free energy = -0.111635933042E+03 energy without entropy= -0.111617383563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1684033E-04 (-0.1845170E-06)
number of electron 53.9999994 magnetization 1.7423528
augmentation part 2.3858020 magnetization 0.1737358
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
2.3009 1.3674 1.3674 0.9279 0.9279 0.3954 0.3954 0.6278
free energy = -0.111635949882E+03 energy without entropy= -0.111617409937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3758473E-04 (-0.4139902E-06)
number of electron 53.9999994 magnetization 1.7425942
augmentation part 2.3857849 magnetization 0.1737170
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
2.2494 2.2494 2.3374 0.3954 0.3954 0.9726 0.9726 0.7315 0.6213
free energy = -0.111635987467E+03 energy without entropy= -0.111617474721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 11) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5171001E-04 (-0.6652329E-06)
number of electron 53.9999994 magnetization 1.7425724
augmentation part 2.3858374 magnetization 0.1742351
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
2.3921 1.9467 1.9467 0.9656 0.9656 0.3954 0.3954 0.8324 0.8324 0.6209
free energy = -0.111636039177E+03 energy without entropy= -0.111617456926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1309587E-05 (-0.3588404E-06)
number of electron 53.9999994 magnetization 1.7425724
augmentation part 2.3858374 magnetization 0.1742351
free energy = -0.111636040486E+03 energy without entropy= -0.111617498576E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3437 2 -59.2157 3 -59.4753 4 -59.9999 5 -59.2693
6 -60.0461 7 -42.6101 8 -42.6431 9 -42.5295 10 -42.2883
11 -42.3350 12 -42.2336 13 -42.1359 14 -41.4756 15 -41.5446
16 -42.3496 17 -42.4034 18 -42.3483 19 -81.0802 20 -79.6934
21 -81.0250
E-fermi : -4.5674 XC(G=0): -0.2826 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9393 1.00000
2 -25.4200 1.00000
3 -24.4276 1.00000
4 -19.4675 1.00000
5 -17.4734 1.00000
6 -17.1698 1.00000
7 -15.7208 1.00000
8 -14.7555 1.00000
9 -13.3694 1.00000
10 -12.1920 1.00000
11 -12.0471 1.00000
12 -11.4568 1.00000
13 -11.3793 1.00000
14 -11.1403 1.00000
15 -10.8477 1.00000
16 -10.7195 1.00000
17 -10.4486 1.00000
18 -10.3712 1.00000
19 -9.5343 1.00000
20 -9.0443 1.00000
21 -8.2150 1.00000
22 -7.9012 1.00000
23 -7.7660 1.00000
24 -7.4859 1.00000
25 -7.2531 1.00000
26 -6.4655 1.00000
27 -5.3963 1.00000
28 -4.6679 0.87161
29 -2.1448 -0.00000
30 -0.6781 -0.00000
31 -0.5653 -0.00000
32 -0.3585 -0.00000
33 -0.2413 -0.00000
34 -0.1356 -0.00000
35 -0.0894 -0.00000
36 0.1337 -0.00000
37 0.1609 -0.00000
38 0.2220 -0.00000
39 0.2852 -0.00000
40 0.3529 -0.00000
41 0.3671 -0.00000
42 0.3850 -0.00000
43 0.4403 -0.00000
44 0.4621 -0.00000
45 0.4896 -0.00000
46 0.5366 -0.00000
47 0.5740 -0.00000
48 0.5877 -0.00000
49 0.6055 -0.00000
50 0.6256 -0.00000
51 0.6538 -0.00000
52 0.6590 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8493 1.00000
2 -25.3303 1.00000
3 -23.5295 1.00000
4 -19.4239 1.00000
5 -17.4460 1.00000
6 -17.1497 1.00000
7 -15.3959 1.00000
8 -14.6877 1.00000
9 -13.2573 1.00000
10 -12.1417 1.00000
11 -11.9765 1.00000
12 -11.4186 1.00000
13 -11.3350 1.00000
14 -11.1026 1.00000
15 -10.8326 1.00000
16 -10.3916 1.00000
17 -10.2780 1.00000
18 -10.0704 1.00000
19 -9.1034 1.00000
20 -8.8911 1.00000
21 -8.0591 1.00000
22 -7.7954 1.00000
23 -7.6761 1.00000
24 -7.4227 1.00000
25 -7.1642 1.00000
26 -4.9901 1.00545
27 -4.4648 0.12294
28 -3.1262 -0.00000
29 -2.0922 -0.00000
30 -0.6082 -0.00000
31 -0.4741 -0.00000
32 -0.2751 -0.00000
33 -0.1827 -0.00000
34 -0.0759 -0.00000
35 0.0368 -0.00000
36 0.1392 -0.00000
37 0.1855 -0.00000
38 0.2557 -0.00000
39 0.2987 -0.00000
40 0.3333 -0.00000
41 0.3765 -0.00000
42 0.3975 -0.00000
43 0.4490 -0.00000
44 0.4591 -0.00000
45 0.4960 -0.00000
46 0.5214 -0.00000
47 0.5561 -0.00000
48 0.5643 -0.00000
49 0.5679 -0.00000
50 0.6121 -0.00000
51 0.6235 -0.00000
52 0.6689 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.003 0.010 0.001 -0.005 0.019 0.002
27.540 38.439 -0.004 0.014 0.002 -0.007 0.026 0.003
-0.003 -0.004 4.378 0.003 -0.000 8.168 0.005 -0.000
0.010 0.014 0.003 4.378 0.003 0.005 8.167 0.005
0.001 0.002 -0.000 0.003 4.377 -0.000 0.005 8.165
-0.005 -0.007 8.168 0.005 -0.000 15.248 0.010 -0.000
0.019 0.026 0.005 8.167 0.005 0.010 15.247 0.009
0.002 0.003 -0.000 0.005 8.165 -0.000 0.009 15.244
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.010 -0.008 -0.006 -0.020 -0.016 -0.012
27.458 38.325 -0.015 -0.012 -0.009 -0.027 -0.022 -0.016
-0.010 -0.015 4.356 -0.002 -0.002 8.127 -0.004 -0.004
-0.008 -0.012 -0.002 4.347 -0.002 -0.004 8.111 -0.004
-0.006 -0.009 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.020 -0.027 8.127 -0.004 -0.004 15.172 -0.008 -0.007
-0.016 -0.022 -0.004 8.111 -0.004 -0.008 15.143 -0.008
-0.012 -0.016 -0.004 -0.004 8.125 -0.007 -0.008 15.168
total augmentation occupancy for first ion, spin component: 1
9.247 -4.624 -1.679 -1.344 -1.850 0.656 0.415 0.727
-4.624 2.614 1.175 0.823 1.276 -0.416 -0.202 -0.455
-1.679 1.175 5.274 -0.741 -0.346 -1.682 0.255 0.177
-1.344 0.823 -0.741 2.655 -0.445 0.255 -0.605 0.144
-1.850 1.276 -0.346 -0.445 4.824 0.176 0.144 -1.502
0.656 -0.416 -1.682 0.255 0.176 0.565 -0.080 -0.073
0.415 -0.202 0.255 -0.605 0.144 -0.080 0.161 -0.038
0.727 -0.455 0.177 0.144 -1.502 -0.073 -0.038 0.495
total augmentation occupancy for first ion, spin component: 2
0.566 -0.360 0.015 -0.048 0.011 -0.013 -0.018 -0.011
-0.360 0.296 0.074 0.251 0.074 -0.001 -0.008 -0.003
0.015 0.074 0.168 0.161 0.070 -0.045 -0.001 -0.005
-0.048 0.251 0.161 0.530 0.160 -0.004 -0.050 -0.004
0.011 0.074 0.070 0.160 0.159 -0.005 -0.002 -0.042
-0.013 -0.001 -0.045 -0.004 -0.005 0.015 -0.003 -0.000
-0.018 -0.008 -0.001 -0.050 -0.002 -0.003 0.009 -0.003
-0.011 -0.003 -0.005 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1067.99175 1767.12405 242.25576 232.70738 -398.50004 -292.09872
Hartree 1717.11470 2180.11617 1082.48897 125.62490 -309.56177 -217.76943
E(xc) -214.46085 -213.43663 -214.28916 0.77379 -0.13202 -0.17356
Local -3350.01186 -4489.82977 -1915.80847 -350.43386 703.80200 504.28686
n-local -85.59521 -84.16030 -95.04166 -1.52715 -3.04269 -2.30570
augment 12.99639 12.21264 16.42724 0.20593 0.58607 0.54171
Kinetic 847.95011 824.63198 879.57482 -7.59690 7.04337 7.36287
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0708352 -2.3977215 -3.4483398 -0.2459089 0.1948995 -0.1559739
in kB -0.4100019 -0.3201312 -0.4604043 -0.0328325 0.0260220 -0.0208248
external PRESSURE = -0.3968458 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.116E+03 -.490E+02 -.677E+02 0.115E+03 0.500E+02 0.660E+02 0.266E+00 -.678E+00 0.163E+01 0.405E-03 -.369E-03 0.148E-02
-.580E+02 0.379E+02 0.955E+02 0.573E+02 -.404E+02 -.949E+02 0.669E+00 0.254E+01 -.706E+00 0.211E-03 -.141E-02 0.131E-02
-.122E+03 -.135E+03 0.895E+01 0.122E+03 0.135E+03 -.896E+01 -.449E+00 -.793E+00 0.213E+00 0.175E-03 -.168E-02 0.112E-02
0.819E+02 0.158E+03 -.854E+02 -.868E+02 -.163E+03 0.884E+02 0.496E+01 0.425E+01 -.305E+01 0.897E-03 -.133E-02 0.895E-03
-.538E+02 -.110E+03 0.144E+02 0.550E+02 0.114E+03 -.150E+02 -.120E+01 -.424E+01 0.677E+00 0.311E-03 0.144E-02 0.164E-02
0.116E+03 -.165E+03 -.145E+01 -.119E+03 0.171E+03 0.101E+01 0.289E+01 -.654E+01 0.420E+00 0.646E-03 -.127E-02 0.102E-02
-.459E+01 0.146E+02 0.747E+02 0.391E+01 -.160E+02 -.799E+02 0.812E+00 0.147E+01 0.526E+01 0.161E-03 -.279E-03 0.135E-03
-.378E+02 -.498E+02 0.402E+02 0.401E+02 0.533E+02 -.441E+02 -.233E+01 -.363E+01 0.374E+01 0.170E-03 -.239E-03 0.848E-05
-.291E+02 -.348E+02 -.541E+02 0.298E+02 0.363E+02 0.594E+02 -.673E+00 -.138E+01 -.544E+01 -.534E-04 -.380E-03 0.447E-03
-.188E+02 0.745E+02 -.273E+02 0.212E+02 -.796E+02 0.289E+02 -.239E+01 0.500E+01 -.159E+01 0.287E-03 -.158E-03 0.941E-04
0.307E+02 -.106E+01 -.699E+02 -.327E+02 0.366E+01 0.746E+02 0.201E+01 -.253E+01 -.465E+01 0.366E-03 -.133E-03 0.164E-03
0.594E+02 0.392E+02 0.297E+02 -.638E+02 -.401E+02 -.332E+02 0.440E+01 0.969E+00 0.346E+01 0.283E-03 -.266E-03 0.984E-04
-.593E+02 0.870E+01 0.647E+00 0.640E+02 -.102E+02 -.570E+00 -.481E+01 0.150E+01 -.836E-01 0.841E-04 0.145E-03 -.447E-04
0.573E+01 -.376E+02 0.534E+02 -.642E+01 0.402E+02 -.582E+02 0.684E+00 -.257E+01 0.469E+01 0.130E-03 0.199E-03 -.696E-04
0.347E+01 -.466E+02 -.453E+02 -.392E+01 0.499E+02 0.495E+02 0.456E+00 -.331E+01 -.414E+01 -.720E-04 0.140E-03 0.129E-03
0.787E+02 -.145E+02 0.467E+01 -.844E+02 0.141E+02 -.512E+01 0.570E+01 0.481E+00 0.395E+00 0.121E-03 -.560E-05 0.145E-03
0.382E+01 -.545E+02 -.577E+02 -.256E+01 0.576E+02 0.626E+02 -.123E+01 -.284E+01 -.479E+01 0.120E-03 -.151E-03 0.188E-03
0.266E+00 -.552E+02 0.517E+02 0.172E+01 0.581E+02 -.562E+02 -.202E+01 -.280E+01 0.448E+01 -.561E-04 -.154E-03 0.301E-03
-.178E+03 0.142E+03 0.454E+02 0.206E+03 -.156E+03 -.620E+02 -.277E+02 0.134E+02 0.165E+02 0.108E-02 -.876E-03 0.144E-02
0.132E+03 0.161E+03 -.174E+02 -.155E+03 -.196E+03 0.215E+02 0.234E+02 0.348E+02 -.415E+01 0.106E-03 0.289E-03 0.206E-03
0.144E+03 0.552E+02 -.733E+01 -.162E+03 -.835E+02 0.614E+01 0.170E+02 0.284E+02 0.123E+01 0.724E-03 -.682E-03 0.255E-02
-----------------------------------------------------------------------------------------------
-.204E+02 -.616E+02 -.142E+02 0.568E-13 0.000E+00 -.124E-13 0.204E+02 0.616E+02 0.141E+02 0.610E-02 -.717E-02 0.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.88807 10.11284 10.62694 -0.164239 0.254122 0.012691
6.81445 10.97428 9.25249 -0.064282 0.043383 -0.078849
7.45512 12.11127 9.56863 0.141954 -0.075777 0.207630
4.95052 7.69443 11.33676 0.082242 0.000378 -0.055389
24.51989 10.18031 9.69247 0.038833 -0.153543 0.091037
3.74456 11.81510 10.44589 0.001389 -0.288712 -0.015894
6.65441 10.68263 8.20245 0.134791 0.012866 0.113192
7.89992 12.80468 8.84820 -0.050076 -0.117174 -0.110975
7.58103 12.38359 10.62566 0.007125 0.071603 -0.118942
5.40677 6.74508 11.63508 0.065721 -0.106482 -0.029787
4.57343 8.19994 12.23756 0.003979 0.068256 0.034907
4.10223 7.50697 10.66257 0.023577 -0.003423 -0.030628
25.59462 9.84720 9.71002 -0.105835 0.027480 -0.003337
24.38582 10.71625 8.73011 -0.000612 0.046038 -0.069410
24.43072 10.87954 10.55379 0.013423 0.035307 0.010975
2.65428 11.72250 10.36809 -0.040000 0.049754 -0.051602
3.98922 12.35866 11.36525 0.023950 0.183568 0.121265
4.14078 12.35710 9.57484 -0.030779 0.093107 -0.015345
5.95804 8.47614 10.66221 -0.047135 -0.219925 -0.031008
23.75246 9.06190 9.82362 0.058395 0.040508 -0.031234
4.27715 10.48570 10.49836 -0.092421 0.038667 0.050704
-----------------------------------------------------------------------------------
total drift: -0.000067 -0.007396 -0.056350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6360404862 eV
energy without entropy= -111.6174985758 energy(sigma->0) = -111.62985985
d Force = 0.1227672E-01[ 0.944E-02, 0.151E-01] d Energy = 0.1230091E-01-0.242E-04
d Force = 0.1574368E+01[ 0.160E+01, 0.154E+01] d Ewald = 0.1574387E+01-0.188E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012301 1 .order -0.012277 -0.015110 -0.009444
(g-gl).g = 0.500E-01 g.g = 0.463E-01 gl.gl = 0.452E-01
g(Force) = 0.463E-01 g(Stress)= 0.000E+00 ortho =-0.122E-04
gamma = 1.10573
trial = 0.32639
opt step = 0.87035 (harmonic = 0.87035) maximal distance =0.02326046
next E = -111.643886 (d E = -0.02015)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2627974E-02 (-0.3277435E+00)
number of electron 53.9999966 magnetization 1.7451828
augmentation part 2.3828695 magnetization 0.1417621
free energy = -0.111638667150E+03 energy without entropy= -0.111624687266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3488321E-02 (-0.6945666E-02)
number of electron 53.9999965 magnetization 1.7440024
augmentation part 2.3899692 magnetization 0.2019558
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4648
0.4648
free energy = -0.111642155472E+03 energy without entropy= -0.111619440994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5490616E-03 (-0.4292898E-03)
number of electron 53.9999965 magnetization 1.7438403
augmentation part 2.3859581 magnetization 0.1759581
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8302
1.1382 0.5222
free energy = -0.111642704533E+03 energy without entropy= -0.111624723543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.8334118E-03 (-0.1111944E-03)
number of electron 53.9999966 magnetization 1.7459546
augmentation part 2.3804037 magnetization 0.1103798
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
1.3001 0.4927 0.4927
free energy = -0.111643537945E+03 energy without entropy= -0.111633636461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1308395E-02 (-0.1506965E-03)
number of electron 53.9999965 magnetization 1.7458815
augmentation part 2.3884938 magnetization 0.2065957
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9709
2.1897 0.8918 0.4011 0.4011
free energy = -0.111642229550E+03 energy without entropy= -0.111619838482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9031781E-03 (-0.6170822E-04)
number of electron 53.9999965 magnetization 1.7459676
augmentation part 2.3862314 magnetization 0.1820051
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9552
2.2870 0.8881 0.7926 0.4043 0.4043
free energy = -0.111643132728E+03 energy without entropy= -0.111623965641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2657243E-03 (-0.1297964E-04)
number of electron 53.9999965 magnetization 1.7462788
augmentation part 2.3852780 magnetization 0.1698227
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9987
2.3331 1.1010 1.1010 0.4024 0.4024 0.6521
free energy = -0.111643398452E+03 energy without entropy= -0.111625778335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1533904E-03 (-0.1622942E-05)
number of electron 53.9999965 magnetization 1.7467812
augmentation part 2.3855863 magnetization 0.1744833
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1398
2.5049 1.9594 1.2184 0.4013 0.4013 0.8506 0.6425
free energy = -0.111643551843E+03 energy without entropy= -0.111625398187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1443398E-03 (-0.3302933E-05)
number of electron 53.9999965 magnetization 1.7467521
augmentation part 2.3854227 magnetization 0.1735181
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
2.3863 1.3275 1.3275 0.4013 0.4013 0.8677 0.8677 0.6263
free energy = -0.111643696183E+03 energy without entropy= -0.111625702179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2054657E-05 (-0.2435579E-05)
number of electron 53.9999965 magnetization 1.7467521
augmentation part 2.3854227 magnetization 0.1735181
free energy = -0.111643698237E+03 energy without entropy= -0.111625710528E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3481 2 -59.2029 3 -59.4467 4 -59.9992 5 -59.2898
6 -60.0318 7 -42.5357 8 -42.5292 9 -42.5623 10 -42.2640
11 -42.3163 12 -42.2182 13 -42.1706 14 -41.4978 15 -41.5300
16 -42.3609 17 -42.3895 18 -42.3456 19 -81.0978 20 -79.7233
21 -81.0070
E-fermi : -4.5883 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 -25.9571 1.00000
2 -25.4298 1.00000
3 -24.4655 1.00000
4 -19.4444 1.00000
5 -17.4619 1.00000
6 -17.1582 1.00000
7 -15.7375 1.00000
8 -14.6762 1.00000
9 -13.3660 1.00000
10 -12.1924 1.00000
11 -12.0154 1.00000
12 -11.4483 1.00000
13 -11.3683 1.00000
14 -11.1502 1.00000
15 -10.8455 1.00000
16 -10.7438 1.00000
17 -10.4291 1.00000
18 -10.3863 1.00000
19 -9.5631 1.00000
20 -9.0229 1.00000
21 -8.1972 1.00000
22 -7.8934 1.00000
23 -7.7471 1.00000
24 -7.4735 1.00000
25 -7.2385 1.00000
26 -6.4901 1.00000
27 -5.4189 1.00000
28 -4.6900 0.87447
29 -2.0945 -0.00000
30 -0.6625 -0.00000
31 -0.5591 -0.00000
32 -0.3494 -0.00000
33 -0.2324 -0.00000
34 -0.1312 -0.00000
35 -0.0676 -0.00000
36 0.1571 -0.00000
37 0.1796 -0.00000
38 0.2432 -0.00000
39 0.3039 -0.00000
40 0.3673 -0.00000
41 0.3848 -0.00000
42 0.4029 -0.00000
43 0.4648 -0.00000
44 0.4844 -0.00000
45 0.5018 -0.00000
46 0.5587 -0.00000
47 0.5873 -0.00000
48 0.6100 -0.00000
49 0.6273 -0.00000
50 0.6497 -0.00000
51 0.6773 -0.00000
52 0.6854 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8665 1.00000
2 -25.3389 1.00000
3 -23.5648 1.00000
4 -19.4012 1.00000
5 -17.4342 1.00000
6 -17.1378 1.00000
7 -15.4105 1.00000
8 -14.6066 1.00000
9 -13.2546 1.00000
10 -12.1414 1.00000
11 -11.9444 1.00000
12 -11.4010 1.00000
13 -11.3318 1.00000
14 -11.1123 1.00000
15 -10.8301 1.00000
16 -10.3731 1.00000
17 -10.2926 1.00000
18 -10.0887 1.00000
19 -9.1307 1.00000
20 -8.8647 1.00000
21 -8.0448 1.00000
22 -7.7818 1.00000
23 -7.6556 1.00000
24 -7.4102 1.00000
25 -7.1493 1.00000
26 -5.0116 1.00539
27 -4.4847 0.12013
28 -3.1545 -0.00000
29 -2.0405 -0.00000
30 -0.6022 -0.00000
31 -0.4672 -0.00000
32 -0.2768 -0.00000
33 -0.1858 -0.00000
34 -0.0781 -0.00000
35 0.0375 -0.00000
36 0.1279 -0.00000
37 0.1751 -0.00000
38 0.2416 -0.00000
39 0.2930 -0.00000
40 0.3221 -0.00000
41 0.3652 -0.00000
42 0.3880 -0.00000
43 0.4418 -0.00000
44 0.4494 -0.00000
45 0.4820 -0.00000
46 0.5017 -0.00000
47 0.5407 -0.00000
48 0.5496 -0.00000
49 0.5566 -0.00000
50 0.5990 -0.00000
51 0.6096 -0.00000
52 0.6535 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.539 -0.003 0.011 0.001 -0.006 0.019 0.002
27.539 38.438 -0.004 0.015 0.002 -0.008 0.027 0.003
-0.003 -0.004 4.378 0.003 -0.000 8.167 0.005 -0.000
0.011 0.015 0.003 4.377 0.003 0.005 8.167 0.005
0.001 0.002 -0.000 0.003 4.376 -0.000 0.005 8.165
-0.006 -0.008 8.167 0.005 -0.000 15.247 0.010 -0.000
0.019 0.027 0.005 8.167 0.005 0.010 15.246 0.009
0.002 0.003 -0.000 0.005 8.165 -0.000 0.009 15.242
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.011 -0.008 -0.006 -0.020 -0.015 -0.012
27.457 38.323 -0.015 -0.011 -0.008 -0.028 -0.020 -0.016
-0.011 -0.015 4.356 -0.002 -0.002 8.126 -0.004 -0.004
-0.008 -0.011 -0.002 4.347 -0.002 -0.004 8.110 -0.004
-0.006 -0.008 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.020 -0.028 8.126 -0.004 -0.004 15.171 -0.008 -0.007
-0.015 -0.020 -0.004 8.110 -0.004 -0.008 15.141 -0.008
-0.012 -0.016 -0.004 -0.004 8.124 -0.007 -0.008 15.166
total augmentation occupancy for first ion, spin component: 1
9.165 -4.579 -1.734 -1.330 -1.825 0.677 0.411 0.716
-4.579 2.593 1.208 0.820 1.259 -0.428 -0.202 -0.447
-1.734 1.208 5.276 -0.697 -0.359 -1.683 0.240 0.181
-1.330 0.820 -0.697 2.618 -0.421 0.239 -0.593 0.137
-1.825 1.259 -0.359 -0.421 4.755 0.180 0.137 -1.477
0.677 -0.428 -1.683 0.239 0.180 0.565 -0.074 -0.075
0.411 -0.202 0.240 -0.593 0.137 -0.074 0.157 -0.036
0.716 -0.447 0.181 0.137 -1.477 -0.075 -0.036 0.486
total augmentation occupancy for first ion, spin component: 2
0.564 -0.358 0.014 -0.047 0.011 -0.013 -0.018 -0.010
-0.358 0.295 0.075 0.252 0.075 -0.002 -0.008 -0.003
0.014 0.075 0.168 0.162 0.070 -0.045 -0.001 -0.005
-0.047 0.252 0.162 0.532 0.161 -0.004 -0.050 -0.005
0.011 0.075 0.070 0.161 0.158 -0.005 -0.002 -0.041
-0.013 -0.002 -0.045 -0.004 -0.005 0.015 -0.003 -0.000
-0.018 -0.008 -0.001 -0.050 -0.002 -0.003 0.009 -0.003
-0.010 -0.003 -0.005 -0.005 -0.041 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1067.15194 1765.92169 241.54341 232.44705 -393.71431 -291.84865
Hartree 1716.50653 2179.07733 1081.55984 124.77117 -306.97008 -217.60539
E(xc) -214.41839 -213.40684 -214.23820 0.77975 -0.12618 -0.18997
Local -3348.56985 -4487.55624 -1914.16267 -349.14966 696.56073 503.94067
n-local -85.75275 -84.01942 -94.96917 -1.60401 -2.98484 -2.12595
augment 13.01025 12.18811 16.42682 0.20697 0.59114 0.50863
Kinetic 848.16639 824.56825 878.78242 -7.48255 6.87725 7.22115
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9617331 -2.2829723 -4.1134058 -0.0312828 0.2337094 -0.0995182
in kB -0.3954351 -0.3048105 -0.5492005 -0.0041767 0.0312037 -0.0132871
external PRESSURE = -0.4164820 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.115E+03 -.504E+02 -.685E+02 0.115E+03 0.513E+02 0.668E+02 0.244E+00 -.440E+00 0.144E+01 0.330E-02 -.238E-02 0.301E-02
-.546E+02 0.375E+02 0.957E+02 0.536E+02 -.400E+02 -.951E+02 0.841E+00 0.230E+01 -.689E+00 0.173E-02 -.122E-02 0.305E-02
-.124E+03 -.134E+03 0.776E+01 0.125E+03 0.135E+03 -.790E+01 -.534E+00 -.615E+00 -.557E-01 0.901E-04 -.375E-02 0.214E-02
0.819E+02 0.160E+03 -.859E+02 -.868E+02 -.164E+03 0.889E+02 0.492E+01 0.427E+01 -.304E+01 0.533E-02 0.106E-02 -.654E-03
-.537E+02 -.110E+03 0.141E+02 0.550E+02 0.114E+03 -.146E+02 -.122E+01 -.423E+01 0.680E+00 0.940E-03 0.363E-02 0.498E-02
0.115E+03 -.165E+03 -.113E+01 -.118E+03 0.172E+03 0.691E+00 0.285E+01 -.653E+01 0.464E+00 0.148E-02 0.616E-03 0.157E-02
-.541E+01 0.147E+02 0.742E+02 0.484E+01 -.161E+02 -.790E+02 0.689E+00 0.147E+01 0.516E+01 0.517E-03 -.362E-03 0.517E-03
-.380E+02 -.486E+02 0.408E+02 0.401E+02 0.518E+02 -.444E+02 -.227E+01 -.343E+01 0.375E+01 0.203E-04 -.101E-02 0.493E-03
-.284E+02 -.356E+02 -.540E+02 0.290E+02 0.372E+02 0.594E+02 -.597E+00 -.150E+01 -.547E+01 -.228E-03 -.976E-03 0.425E-03
-.191E+02 0.744E+02 -.271E+02 0.215E+02 -.795E+02 0.287E+02 -.239E+01 0.497E+01 -.157E+01 0.838E-03 0.338E-03 -.142E-03
0.305E+02 -.849E+00 -.700E+02 -.325E+02 0.338E+01 0.746E+02 0.199E+01 -.251E+01 -.464E+01 0.121E-02 0.397E-04 -.137E-03
0.594E+02 0.393E+02 0.296E+02 -.638E+02 -.403E+02 -.330E+02 0.440E+01 0.979E+00 0.344E+01 0.108E-02 -.939E-04 0.109E-03
-.593E+02 0.862E+01 0.670E+00 0.641E+02 -.101E+02 -.592E+00 -.483E+01 0.149E+01 -.792E-01 0.268E-03 0.285E-03 -.324E-04
0.567E+01 -.377E+02 0.534E+02 -.635E+01 0.403E+02 -.582E+02 0.675E+00 -.257E+01 0.469E+01 0.354E-03 0.431E-03 -.774E-04
0.349E+01 -.465E+02 -.452E+02 -.392E+01 0.497E+02 0.493E+02 0.452E+00 -.329E+01 -.411E+01 -.198E-03 0.261E-03 0.410E-03
0.788E+02 -.147E+02 0.496E+01 -.846E+02 0.143E+02 -.543E+01 0.574E+01 0.473E+00 0.422E+00 -.470E-03 0.226E-03 0.126E-03
0.382E+01 -.546E+02 -.575E+02 -.258E+01 0.576E+02 0.623E+02 -.121E+01 -.285E+01 -.478E+01 0.614E-03 0.285E-03 0.898E-03
0.110E+00 -.549E+02 0.519E+02 0.192E+01 0.578E+02 -.564E+02 -.202E+01 -.279E+01 0.451E+01 0.269E-03 0.193E-03 0.662E-04
-.179E+03 0.141E+03 0.477E+02 0.206E+03 -.154E+03 -.648E+02 -.278E+02 0.131E+02 0.171E+02 0.441E-02 -.145E-02 0.343E-02
0.132E+03 0.161E+03 -.172E+02 -.156E+03 -.196E+03 0.213E+02 0.235E+02 0.349E+02 -.411E+01 -.485E-03 -.130E-03 0.945E-03
0.145E+03 0.556E+02 -.857E+01 -.162E+03 -.840E+02 0.747E+01 0.172E+02 0.284E+02 0.117E+01 0.712E-02 -.317E-02 0.310E-02
-----------------------------------------------------------------------------------------------
-.206E+02 -.616E+02 -.143E+02 0.000E+00 0.000E+00 0.888E-14 0.205E+02 0.617E+02 0.142E+02 0.282E-01 -.718E-02 0.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.87804 10.11232 10.63839 -0.172445 0.418181 -0.184968
6.80850 10.98067 9.25579 -0.164983 -0.265680 -0.124845
7.46373 12.10431 9.57656 0.216609 0.235411 -0.191200
4.95612 7.69225 11.33270 -0.017625 -0.100626 0.043709
24.51978 10.17917 9.69232 0.009199 -0.061940 0.143538
3.73868 11.82022 10.44882 0.048237 -0.303885 0.027400
6.66839 10.68148 8.19697 0.127344 0.071683 0.357630
7.91446 12.78379 8.83276 -0.113451 -0.244806 0.161014
7.57490 12.39537 10.62680 0.051144 0.074768 -0.040759
5.41686 6.74225 11.62930 0.033878 -0.058124 -0.039179
4.58023 8.19742 12.23616 0.001680 0.022645 0.007260
4.10553 7.50223 10.66084 0.029670 -0.009246 -0.008023
25.59351 9.84835 9.70902 -0.063510 0.005426 0.000720
24.38715 10.71546 8.72984 -0.005901 0.046791 -0.069025
24.43051 10.88020 10.55592 0.017865 -0.013544 -0.051750
2.65144 11.73043 10.36728 -0.140721 0.045721 -0.045747
3.98113 12.36706 11.36795 0.028188 0.166863 0.088768
4.13473 12.35710 9.57562 0.007572 0.100597 -0.027203
5.95301 8.47716 10.65847 0.053758 -0.176031 -0.091738
23.75296 9.06159 9.82189 0.046874 0.016103 -0.028928
4.26384 10.48727 10.50759 0.006620 0.029693 0.073326
-----------------------------------------------------------------------------------
total drift: -0.002179 -0.000288 -0.044025
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6436982373 eV
energy without entropy= -111.6257105280 energy(sigma->0) = -111.63770233
d Force = 0.7846942E-02[-0.446E-04, 0.157E-01] d Energy = 0.7657751E-02 0.189E-03
d Force = 0.2754401E+01[ 0.284E+01, 0.267E+01] d Ewald = 0.2754503E+01-0.102E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7631254E-02 (-0.1651246E+00)
number of electron 53.9999956 magnetization 1.7489953
augmentation part 2.3829075 magnetization 0.1467611
free energy = -0.111651327437E+03 energy without entropy= -0.111637252532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1833968E-02 (-0.3930698E-02)
number of electron 53.9999956 magnetization 1.7485077
augmentation part 2.3879798 magnetization 0.1871107
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4710
0.4710
free energy = -0.111653161404E+03 energy without entropy= -0.111632874931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2973033E-03 (-0.2316775E-03)
number of electron 53.9999956 magnetization 1.7482941
augmentation part 2.3858140 magnetization 0.1784924
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
0.8724 0.6970
free energy = -0.111653458708E+03 energy without entropy= -0.111635387576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4813205E-03 (-0.1921670E-03)
number of electron 53.9999956 magnetization 1.7494781
augmentation part 2.3802935 magnetization 0.1146891
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
1.1103 0.4356 0.4356
free energy = -0.111653940028E+03 energy without entropy= -0.111644048193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1088801E-02 (-0.6272723E-04)
number of electron 53.9999956 magnetization 1.7501866
augmentation part 2.3844666 magnetization 0.1644537
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
1.4367 1.0053 0.4094 0.4094
free energy = -0.111652851227E+03 energy without entropy= -0.111636157572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6564624E-03 (-0.6950073E-04)
number of electron 53.9999956 magnetization 1.7504699
augmentation part 2.3856202 magnetization 0.1807204
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1109
1.9745 1.9745 0.7799 0.4129 0.4129
free energy = -0.111653507690E+03 energy without entropy= -0.111635032880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1960788E-03 (-0.5880357E-04)
number of electron 53.9999956 magnetization 1.7515294
augmentation part 2.3841481 magnetization 0.1616168
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
2.1677 2.1677 0.9546 0.7563 0.4074 0.4074
free energy = -0.111653703768E+03 energy without entropy= -0.111637871742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1191552E-03 (-0.3641356E-04)
number of electron 53.9999956 magnetization 1.7512410
augmentation part 2.3856281 magnetization 0.1819466
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0353
1.9688 1.4898 1.4898 0.4049 0.4049 0.8482 0.6411
free energy = -0.111653822924E+03 energy without entropy= -0.111635315673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1167350E-03 (-0.3626032E-04)
number of electron 53.9999956 magnetization 1.7510913
augmentation part 2.3849982 magnetization 0.1744170
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
1.8072 1.8072 2.1162 0.9683 0.9683 0.4052 0.4052 0.6334
free energy = -0.111653939659E+03 energy without entropy= -0.111636392649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2397204E-04 (-0.3884571E-04)
number of electron 53.9999956 magnetization 1.7511970
augmentation part 2.3848340 magnetization 0.1711608
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2339
2.2994 2.2994 2.3450 1.0135 1.0135 0.4051 0.4051 0.7028 0.6215
free energy = -0.111653915687E+03 energy without entropy= -0.111636777032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.6956623E-04 (-0.3999237E-04)
number of electron 53.9999956 magnetization 1.7514733
augmentation part 2.3849153 magnetization 0.1727409
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
2.4195 2.4195 2.4014 1.0437 1.0437 0.4051 0.4051 0.7968 0.7622 0.6264
free energy = -0.111653846120E+03 energy without entropy= -0.111636534456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 12) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1571618E-03 (-0.9488329E-05)
number of electron 53.9999956 magnetization 1.7518117
augmentation part 2.3849311 magnetization 0.1743225
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
2.4517 2.4517 2.4399 1.3487 1.2598 0.4051 0.4051 0.9276 0.9276 0.6861
0.6145
free energy = -0.111654003282E+03 energy without entropy= -0.111636559821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1351267E-03 (-0.1257943E-05)
number of electron 53.9999956 magnetization 1.7520994
augmentation part 2.3848661 magnetization 0.1736501
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
2.4414 2.4414 2.5220 1.7392 1.1401 0.9636 0.9636 0.4051 0.4051 0.7168
0.7168 0.6089
free energy = -0.111654138409E+03 energy without entropy= -0.111636808714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 14) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6584889E-04 (-0.2719580E-06)
number of electron 53.9999956 magnetization 1.7524122
augmentation part 2.3848458 magnetization 0.1736124
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
2.4438 2.4438 2.7143 2.0775 0.4051 0.4051 1.0153 1.0153 1.0753 1.0126
0.7426 0.6538 0.6074
free energy = -0.111654204258E+03 energy without entropy= -0.111636921192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4144062E-04 (-0.1104693E-06)
number of electron 53.9999956 magnetization 1.7526448
augmentation part 2.3848284 magnetization 0.1737589
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
2.4477 2.4477 2.7594 2.2705 1.3963 0.4051 0.4051 1.1928 0.9467 0.9467
0.7442 0.7442 0.6043 0.6291
free energy = -0.111654245698E+03 energy without entropy= -0.111636973643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2569461E-04 (-0.9866683E-07)
number of electron 53.9999956 magnetization 1.7529804
augmentation part 2.3848454 magnetization 0.1743658
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
2.4458 2.4458 2.7877 2.4177 1.3513 1.3513 0.9831 0.9831 0.4051 0.4051
0.8133 0.8133 0.6741 0.6316 0.5798
free energy = -0.111654271393E+03 energy without entropy= -0.111636966463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3357110E-04 (-0.8522923E-07)
number of electron 53.9999956 magnetization 1.7533153
augmentation part 2.3848496 magnetization 0.1747666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
2.4469 2.4469 3.2314 2.5886 1.5731 1.5731 1.0347 1.0347 0.4051 0.4051
0.9230 0.9230 0.7198 0.6681 0.6111 0.5446
free energy = -0.111654304964E+03 energy without entropy= -0.111636991939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2843838E-04 (-0.7627729E-07)
number of electron 53.9999956 magnetization 1.7535224
augmentation part 2.3848435 magnetization 0.1749565
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
3.8301 2.4462 2.4462 2.6199 1.7191 1.7191 0.4051 0.4051 1.0035 1.0035
0.9408 0.8735 0.8735 0.7329 0.6556 0.6165 0.5512
free energy = -0.111654333402E+03 energy without entropy= -0.111637025673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1475685E-04 (-0.2754505E-07)
number of electron 53.9999956 magnetization 1.7537530
augmentation part 2.3848401 magnetization 0.1752021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
4.9913 2.4464 2.4464 2.6107 2.0324 1.7445 1.1122 1.1122 0.4051 0.4051
1.0440 0.9583 0.9583 0.7301 0.7301 0.6405 0.6146 0.5358
free energy = -0.111654348159E+03 energy without entropy= -0.111637038035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1390387E-04 (-0.2834285E-07)
number of electron 53.9999956 magnetization 1.7538340
augmentation part 2.3848417 magnetization 0.1753352
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4411
5.8369 2.4464 2.4464 2.5583 2.2354 1.7783 1.1094 1.1094 1.1506 0.4051
0.4051 0.9327 0.9327 0.7833 0.7833 0.6863 0.6378 0.6124 0.5309
free energy = -0.111654362063E+03 energy without entropy= -0.111637045833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4291466E-05 (-0.7894393E-08)
number of electron 53.9999956 magnetization 1.7538340
augmentation part 2.3848417 magnetization 0.1753352
free energy = -0.111654366355E+03 energy without entropy= -0.111637051743E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3570 2 -59.2004 3 -59.4487 4 -59.9737 5 -59.3110
6 -60.0393 7 -42.5680 8 -42.5690 9 -42.5780 10 -42.2368
11 -42.2852 12 -42.1918 13 -42.2153 14 -41.4851 15 -41.5376
16 -42.3424 17 -42.3356 18 -42.3074 19 -81.0594 20 -79.7554
21 -81.0381
E-fermi : -4.6113 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 -25.9550 1.00000
2 -25.4527 1.00000
3 -24.5173 1.00000
4 -19.4041 1.00000
5 -17.4344 1.00000
6 -17.1226 1.00000
7 -15.7533 1.00000
8 -14.6868 1.00000
9 -13.3708 1.00000
10 -12.1794 1.00000
11 -12.0288 1.00000
12 -11.4325 1.00000
13 -11.3595 1.00000
14 -11.1303 1.00000
15 -10.8439 1.00000
16 -10.7781 1.00000
17 -10.3986 1.00000
18 -10.3898 1.00000
19 -9.5975 1.00000
20 -9.0487 1.00000
21 -8.1736 1.00000
22 -7.8759 1.00000
23 -7.7296 1.00000
24 -7.4395 1.00000
25 -7.2288 1.00000
26 -6.5144 1.00000
27 -5.4399 1.00000
28 -4.7139 0.87729
29 -2.1270 -0.00000
30 -0.6760 -0.00000
31 -0.5676 -0.00000
32 -0.3453 -0.00000
33 -0.2406 -0.00000
34 -0.1309 -0.00000
35 -0.0747 -0.00000
36 0.1605 -0.00000
37 0.1964 -0.00000
38 0.2408 -0.00000
39 0.3150 -0.00000
40 0.3486 -0.00000
41 0.3836 -0.00000
42 0.4099 -0.00000
43 0.4453 -0.00000
44 0.4836 -0.00000
45 0.5033 -0.00000
46 0.5691 -0.00000
47 0.6055 -0.00000
48 0.6100 -0.00000
49 0.6153 -0.00000
50 0.6518 -0.00000
51 0.6718 -0.00000
52 0.6923 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8634 1.00000
2 -25.3612 1.00000
3 -23.6155 1.00000
4 -19.3611 1.00000
5 -17.4061 1.00000
6 -17.1019 1.00000
7 -15.4237 1.00000
8 -14.6171 1.00000
9 -13.2583 1.00000
10 -12.1281 1.00000
11 -11.9577 1.00000
12 -11.3814 1.00000
13 -11.3250 1.00000
14 -11.0917 1.00000
15 -10.8285 1.00000
16 -10.3359 1.00000
17 -10.3020 1.00000
18 -10.1187 1.00000
19 -9.1635 1.00000
20 -8.8906 1.00000
21 -8.0121 1.00000
22 -7.7710 1.00000
23 -7.6320 1.00000
24 -7.3816 1.00000
25 -7.1376 1.00000
26 -5.0327 1.00557
27 -4.5065 0.11715
28 -3.1782 -0.00000
29 -2.0728 -0.00000
30 -0.6047 -0.00000
31 -0.4645 -0.00000
32 -0.2687 -0.00000
33 -0.1739 -0.00000
34 -0.0787 -0.00000
35 0.0557 -0.00000
36 0.1452 -0.00000
37 0.2094 -0.00000
38 0.2561 -0.00000
39 0.3075 -0.00000
40 0.3269 -0.00000
41 0.3903 -0.00000
42 0.3951 -0.00000
43 0.4501 -0.00000
44 0.4585 -0.00000
45 0.4859 -0.00000
46 0.5211 -0.00000
47 0.5541 -0.00000
48 0.5621 -0.00000
49 0.5707 -0.00000
50 0.6070 -0.00000
51 0.6226 -0.00000
52 0.6725 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 0.001 -0.005 0.020 0.002
27.540 38.438 -0.003 0.015 0.001 -0.006 0.028 0.002
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.003 0.005 8.166 0.005
0.001 0.001 -0.000 0.003 4.376 -0.000 0.005 8.164
-0.005 -0.006 8.166 0.005 -0.000 15.245 0.010 -0.000
0.020 0.028 0.005 8.166 0.005 0.010 15.245 0.009
0.002 0.002 -0.000 0.005 8.164 -0.000 0.009 15.242
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.010 -0.008 -0.006 -0.019 -0.014 -0.012
27.456 38.323 -0.014 -0.011 -0.009 -0.026 -0.020 -0.017
-0.010 -0.014 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.006 -0.009 -0.002 -0.002 4.354 -0.004 -0.004 8.123
-0.019 -0.026 8.125 -0.004 -0.004 15.169 -0.008 -0.007
-0.014 -0.020 -0.004 8.109 -0.004 -0.008 15.140 -0.008
-0.012 -0.017 -0.004 -0.004 8.123 -0.007 -0.008 15.165
total augmentation occupancy for first ion, spin component: 1
9.066 -4.520 -1.629 -1.344 -1.851 0.636 0.416 0.725
-4.520 2.559 1.144 0.829 1.275 -0.404 -0.204 -0.453
-1.629 1.144 5.147 -0.674 -0.369 -1.635 0.231 0.184
-1.344 0.829 -0.674 2.610 -0.425 0.231 -0.590 0.139
-1.851 1.275 -0.369 -0.425 4.775 0.183 0.139 -1.484
0.636 -0.404 -1.635 0.231 0.183 0.547 -0.071 -0.076
0.416 -0.204 0.231 -0.590 0.139 -0.071 0.156 -0.037
0.725 -0.453 0.184 0.139 -1.484 -0.076 -0.037 0.489
total augmentation occupancy for first ion, spin component: 2
0.565 -0.358 0.015 -0.048 0.010 -0.013 -0.018 -0.010
-0.358 0.296 0.075 0.255 0.076 -0.002 -0.009 -0.004
0.015 0.075 0.167 0.163 0.070 -0.045 -0.002 -0.005
-0.048 0.255 0.163 0.536 0.163 -0.005 -0.051 -0.005
0.010 0.076 0.070 0.163 0.160 -0.005 -0.002 -0.042
-0.013 -0.002 -0.045 -0.005 -0.005 0.015 -0.003 -0.000
-0.018 -0.009 -0.002 -0.051 -0.002 -0.003 0.009 -0.003
-0.010 -0.004 -0.005 -0.005 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.10392 1762.56031 241.50930 230.48064 -390.63919 -293.63586
Hartree 1715.87739 2177.96619 1080.92040 123.93006 -304.78430 -218.37730
E(xc) -214.38309 -213.36080 -214.20063 0.77876 -0.12043 -0.20302
Local -3348.66632 -4483.39868 -1913.44384 -346.69022 691.09486 506.50377
n-local -85.67843 -84.23070 -94.87715 -1.69512 -2.97666 -2.00060
augment 13.00917 12.19896 16.42787 0.21847 0.60584 0.47423
Kinetic 848.01377 824.43182 878.42278 -7.21707 6.85575 7.02371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7794309 -2.8887539 -4.2971287 -0.1944746 0.0358817 -0.2150746
in kB -0.3710951 -0.3856913 -0.5737302 -0.0259652 0.0047907 -0.0287156
external PRESSURE = -0.4435055 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.115E+03 -.496E+02 -.692E+02 0.114E+03 0.506E+02 0.675E+02 0.337E+00 -.831E+00 0.146E+01 0.564E-04 -.827E-04 0.405E-04
-.533E+02 0.359E+02 0.949E+02 0.523E+02 -.381E+02 -.942E+02 0.108E+01 0.237E+01 -.569E+00 -.196E-04 -.756E-04 0.561E-04
-.125E+03 -.132E+03 0.705E+01 0.125E+03 0.132E+03 -.719E+01 -.739E+00 -.724E+00 -.110E+00 0.246E-04 -.283E-04 0.401E-04
0.818E+02 0.160E+03 -.864E+02 -.867E+02 -.165E+03 0.895E+02 0.486E+01 0.427E+01 -.303E+01 0.187E-03 0.145E-03 -.727E-04
-.538E+02 -.111E+03 0.138E+02 0.551E+02 0.115E+03 -.143E+02 -.126E+01 -.420E+01 0.573E+00 0.415E-04 0.111E-03 -.947E-05
0.115E+03 -.166E+03 -.943E+00 -.117E+03 0.173E+03 0.508E+00 0.283E+01 -.646E+01 0.498E+00 0.442E-04 -.253E-04 0.241E-04
-.606E+01 0.148E+02 0.743E+02 0.553E+01 -.163E+02 -.793E+02 0.607E+00 0.149E+01 0.524E+01 0.121E-05 -.105E-04 0.160E-04
-.382E+02 -.480E+02 0.415E+02 0.405E+02 0.513E+02 -.453E+02 -.230E+01 -.340E+01 0.388E+01 0.124E-05 -.934E-05 0.128E-04
-.278E+02 -.360E+02 -.539E+02 0.284E+02 0.376E+02 0.593E+02 -.528E+00 -.155E+01 -.547E+01 0.484E-05 -.962E-05 0.132E-04
-.194E+02 0.744E+02 -.270E+02 0.218E+02 -.794E+02 0.285E+02 -.241E+01 0.496E+01 -.155E+01 0.176E-04 0.633E-04 -.169E-04
0.303E+02 -.817E+00 -.700E+02 -.322E+02 0.331E+01 0.746E+02 0.197E+01 -.251E+01 -.462E+01 0.413E-04 0.181E-04 -.309E-04
0.594E+02 0.394E+02 0.295E+02 -.638E+02 -.404E+02 -.330E+02 0.440E+01 0.975E+00 0.343E+01 0.563E-04 0.371E-04 0.128E-04
-.595E+02 0.855E+01 0.768E+00 0.644E+02 -.101E+02 -.703E+00 -.487E+01 0.149E+01 -.648E-01 0.239E-04 0.348E-05 -.129E-05
0.561E+01 -.376E+02 0.533E+02 -.626E+01 0.401E+02 -.579E+02 0.663E+00 -.254E+01 0.463E+01 -.203E-05 0.231E-04 -.277E-04
0.350E+01 -.465E+02 -.452E+02 -.394E+01 0.498E+02 0.492E+02 0.452E+00 -.330E+01 -.411E+01 -.112E-05 0.273E-04 0.238E-04
0.787E+02 -.151E+02 0.520E+01 -.845E+02 0.147E+02 -.567E+01 0.573E+01 0.423E+00 0.443E+00 0.228E-04 -.840E-06 0.680E-05
0.391E+01 -.548E+02 -.570E+02 -.273E+01 0.577E+02 0.617E+02 -.117E+01 -.285E+01 -.468E+01 0.150E-04 -.502E-05 0.731E-05
0.159E+00 -.549E+02 0.518E+02 0.182E+01 0.577E+02 -.562E+02 -.198E+01 -.278E+01 0.446E+01 0.155E-04 -.621E-05 0.676E-05
-.179E+03 0.139E+03 0.492E+02 0.207E+03 -.152E+03 -.667E+02 -.279E+02 0.128E+02 0.174E+02 0.477E-04 -.410E-04 0.217E-04
0.133E+03 0.162E+03 -.169E+02 -.156E+03 -.197E+03 0.208E+02 0.236E+02 0.350E+02 -.398E+01 -.639E-04 -.772E-04 0.544E-05
0.145E+03 0.568E+02 -.991E+01 -.162E+03 -.856E+02 0.899E+01 0.172E+02 0.287E+02 0.999E+00 0.622E-04 -.216E-04 0.120E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.614E+02 -.149E+02 0.000E+00 -.156E-12 -.338E-13 0.205E+02 0.614E+02 0.149E+02 0.576E-03 0.357E-04 0.249E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.86865 10.11914 10.64257 -0.061952 0.124796 -0.234923
6.80186 10.98022 9.25576 0.104944 0.113074 0.158027
7.47297 12.10387 9.57837 -0.142383 -0.207068 -0.249729
4.95941 7.68913 11.33084 -0.051297 -0.099730 0.080540
24.51987 10.17739 9.69469 -0.035426 0.080210 0.024610
3.73574 11.81831 10.45117 -0.003228 -0.026242 0.064776
6.67954 10.68197 8.19957 0.074623 0.016984 0.234415
7.92184 12.76620 8.82562 -0.011484 -0.123956 0.106114
7.57184 12.40421 10.62683 0.077487 0.074917 -0.050261
5.42392 6.73943 11.62492 0.010646 -0.044254 -0.030944
4.58463 8.19619 12.23539 0.004812 -0.020383 -0.015526
4.10816 7.49904 10.65959 0.016918 -0.024447 0.007284
25.59171 9.84918 9.70839 0.006378 -0.022976 0.000225
24.38790 10.71575 8.72848 0.010288 -0.002745 0.019567
24.43067 10.88040 10.55640 0.012722 -0.016298 -0.040966
2.64720 11.73630 10.36597 -0.119058 0.028329 -0.030628
3.97642 12.37531 11.37120 -0.000210 0.066196 -0.036772
4.13098 12.35882 9.57565 0.001304 0.031272 0.039732
5.95071 8.47480 10.65451 0.094837 0.127799 -0.116499
23.75408 9.06167 9.82028 0.011163 -0.044642 -0.013419
4.25541 10.48879 10.51478 -0.001083 -0.030837 0.084373
-----------------------------------------------------------------------------------
total drift: 0.002452 -0.003553 -0.019329
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6543663546 eV
energy without entropy= -111.6370517433 energy(sigma->0) = -111.64859482
d Force = 0.1052654E-01[ 0.352E-02, 0.175E-01] d Energy = 0.1066812E-01-0.142E-03
d Force = 0.2443642E+01[ 0.247E+01, 0.241E+01] d Ewald = 0.2443643E+01-0.159E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.010668 1 .order -0.010527 -0.017538 -0.003515
(g-gl).g = 0.456E-01 g.g = 0.495E-01 gl.gl = 0.463E-01
g(Force) = 0.495E-01 g(Stress)= 0.000E+00 ortho =-0.819E-04
gamma = 0.98392
trial = 0.35474
opt step = 0.43749 (harmonic = 0.44367) maximal distance =0.01375177
next E = -111.654778 (d E = -0.01108)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2956387E-03 (-0.8986360E-02)
number of electron 53.9999954 magnetization 1.7545087
augmentation part 2.3842412 magnetization 0.1689747
free energy = -0.111654657702E+03 energy without entropy= -0.111638279364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8598853E-04 (-0.2175496E-03)
number of electron 53.9999954 magnetization 1.7543742
augmentation part 2.3854702 magnetization 0.1794818
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4410
0.4410
free energy = -0.111654743690E+03 energy without entropy= -0.111636736895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5535488E-05 (-0.1370273E-04)
number of electron 53.9999954 magnetization 1.7543237
augmentation part 2.3849346 magnetization 0.1769671
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
0.7134 0.7134
free energy = -0.111654749226E+03 energy without entropy= -0.111637372208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2326825E-04 (-0.1182202E-04)
number of electron 53.9999954 magnetization 1.7546048
augmentation part 2.3836772 magnetization 0.1621611
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6097
0.9566 0.4362 0.4362
free energy = -0.111654772494E+03 energy without entropy= -0.111639221509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.7685918E-04 (-0.3631675E-05)
number of electron 53.9999954 magnetization 1.7547333
augmentation part 2.3847324 magnetization 0.1747711
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7451
1.0944 1.0944 0.3957 0.3957
free energy = -0.111654695635E+03 energy without entropy= -0.111637511561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4689053E-04 (-0.4889583E-05)
number of electron 53.9999954 magnetization 1.7548371
augmentation part 2.3848901 magnetization 0.1772680
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
2.0888 2.0888 0.7742 0.3987 0.3987
free energy = -0.111654742525E+03 energy without entropy= -0.111637302216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2424303E-05 (-0.7264398E-05)
number of electron 53.9999954 magnetization 1.7548371
augmentation part 2.3848901 magnetization 0.1772680
free energy = -0.111654740101E+03 energy without entropy= -0.111637936403E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3589 2 -59.1988 3 -59.4485 4 -59.9689 5 -59.3152
6 -60.0408 7 -42.5756 8 -42.5787 9 -42.5814 10 -42.2321
11 -42.2783 12 -42.1868 13 -42.2257 14 -41.4893 15 -41.5297
16 -42.3391 17 -42.3235 18 -42.2986 19 -81.0497 20 -79.7617
21 -81.0484
E-fermi : -4.6161 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 -25.9568 1.00000
2 -25.4574 1.00000
3 -24.5284 1.00000
4 -19.3941 1.00000
5 -17.4288 1.00000
6 -17.1146 1.00000
7 -15.7562 1.00000
8 -14.6891 1.00000
9 -13.3725 1.00000
10 -12.1768 1.00000
11 -12.0320 1.00000
12 -11.4296 1.00000
13 -11.3579 1.00000
14 -11.1263 1.00000
15 -10.8443 1.00000
16 -10.7854 1.00000
17 -10.4005 1.00000
18 -10.3800 1.00000
19 -9.6045 1.00000
20 -9.0547 1.00000
21 -8.1687 1.00000
22 -7.8728 1.00000
23 -7.7256 1.00000
24 -7.4317 1.00000
25 -7.2268 1.00000
26 -6.5191 1.00000
27 -5.4438 1.00000
28 -4.7196 0.87946
29 -2.1345 -0.00000
30 -0.6713 -0.00000
31 -0.5636 -0.00000
32 -0.3420 -0.00000
33 -0.2351 -0.00000
34 -0.1285 -0.00000
35 -0.0673 -0.00000
36 0.1655 -0.00000
37 0.1957 -0.00000
38 0.2456 -0.00000
39 0.3134 -0.00000
40 0.3553 -0.00000
41 0.3785 -0.00000
42 0.4157 -0.00000
43 0.4555 -0.00000
44 0.4958 -0.00000
45 0.4997 -0.00000
46 0.5720 -0.00000
47 0.6070 -0.00000
48 0.6136 -0.00000
49 0.6187 -0.00000
50 0.6492 -0.00000
51 0.6739 -0.00000
52 0.6932 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8649 1.00000
2 -25.3658 1.00000
3 -23.6264 1.00000
4 -19.3511 1.00000
5 -17.4004 1.00000
6 -17.0938 1.00000
7 -15.4259 1.00000
8 -14.6194 1.00000
9 -13.2598 1.00000
10 -12.1253 1.00000
11 -11.9608 1.00000
12 -11.3774 1.00000
13 -11.3241 1.00000
14 -11.0875 1.00000
15 -10.8289 1.00000
16 -10.3266 1.00000
17 -10.3035 1.00000
18 -10.1247 1.00000
19 -9.1701 1.00000
20 -8.8967 1.00000
21 -8.0050 1.00000
22 -7.7696 1.00000
23 -7.6265 1.00000
24 -7.3751 1.00000
25 -7.1349 1.00000
26 -5.0365 1.00568
27 -4.5105 0.11486
28 -3.1841 -0.00000
29 -2.0802 -0.00000
30 -0.6053 -0.00000
31 -0.4633 -0.00000
32 -0.2667 -0.00000
33 -0.1709 -0.00000
34 -0.0742 -0.00000
35 0.0597 -0.00000
36 0.1440 -0.00000
37 0.2040 -0.00000
38 0.2560 -0.00000
39 0.3092 -0.00000
40 0.3273 -0.00000
41 0.3935 -0.00000
42 0.4011 -0.00000
43 0.4536 -0.00000
44 0.4636 -0.00000
45 0.4856 -0.00000
46 0.5187 -0.00000
47 0.5574 -0.00000
48 0.5699 -0.00000
49 0.5747 -0.00000
50 0.6090 -0.00000
51 0.6227 -0.00000
52 0.6740 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 0.001 -0.004 0.020 0.001
27.540 38.438 -0.003 0.015 0.001 -0.006 0.028 0.002
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.003 0.005 8.166 0.005
0.001 0.001 -0.000 0.003 4.376 -0.000 0.005 8.164
-0.004 -0.006 8.166 0.005 -0.000 15.245 0.010 -0.000
0.020 0.028 0.005 8.166 0.005 0.010 15.245 0.009
0.001 0.002 -0.000 0.005 8.164 -0.000 0.009 15.242
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.010 -0.008 -0.006 -0.019 -0.014 -0.012
27.456 38.323 -0.014 -0.011 -0.009 -0.026 -0.020 -0.017
-0.010 -0.014 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.006 -0.009 -0.002 -0.002 4.354 -0.004 -0.004 8.123
-0.019 -0.026 8.125 -0.004 -0.004 15.168 -0.008 -0.007
-0.014 -0.020 -0.004 8.109 -0.004 -0.008 15.139 -0.008
-0.012 -0.017 -0.004 -0.004 8.123 -0.007 -0.008 15.165
total augmentation occupancy for first ion, spin component: 1
9.044 -4.507 -1.605 -1.347 -1.857 0.626 0.417 0.728
-4.507 2.552 1.129 0.830 1.279 -0.398 -0.205 -0.454
-1.605 1.129 5.117 -0.669 -0.372 -1.624 0.229 0.185
-1.347 0.830 -0.669 2.608 -0.426 0.229 -0.589 0.139
-1.857 1.279 -0.372 -0.426 4.780 0.184 0.139 -1.486
0.626 -0.398 -1.624 0.229 0.184 0.543 -0.071 -0.076
0.417 -0.205 0.229 -0.589 0.139 -0.071 0.156 -0.037
0.728 -0.454 0.185 0.139 -1.486 -0.076 -0.037 0.490
total augmentation occupancy for first ion, spin component: 2
0.565 -0.358 0.015 -0.048 0.009 -0.013 -0.018 -0.010
-0.358 0.296 0.075 0.255 0.077 -0.002 -0.009 -0.004
0.015 0.075 0.166 0.163 0.070 -0.045 -0.002 -0.005
-0.048 0.255 0.163 0.537 0.163 -0.005 -0.051 -0.005
0.009 0.077 0.070 0.163 0.160 -0.005 -0.002 -0.042
-0.013 -0.002 -0.045 -0.005 -0.005 0.015 -0.003 -0.000
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-0.010 -0.004 -0.005 -0.005 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.32462 1761.77154 241.49904 230.01146 -389.92534 -294.05571
Hartree 1715.66913 2177.77768 1080.82712 123.72242 -304.18851 -218.65211
E(xc) -214.37513 -213.34990 -214.19231 0.77829 -0.11762 -0.20844
Local -3348.59710 -4482.50957 -1913.36210 -346.10241 689.60942 507.35685
n-local -85.64854 -84.27373 -94.84886 -1.71896 -3.00260 -1.92252
augment 13.00342 12.20207 16.42752 0.22211 0.62366 0.44464
Kinetic 847.92860 824.40792 878.34592 -7.14458 6.99375 6.80012
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7508460 -3.0298336 -4.3595235 -0.2316802 -0.0072368 -0.2371669
in kB -0.3672786 -0.4045276 -0.5820608 -0.0309327 -0.0009662 -0.0316653
external PRESSURE = -0.4512890 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.115E+03 -.495E+02 -.693E+02 0.114E+03 0.504E+02 0.676E+02 0.348E+00 -.928E+00 0.144E+01 0.202E-02 -.178E-02 -.473E-02
-.530E+02 0.355E+02 0.948E+02 0.520E+02 -.377E+02 -.940E+02 0.114E+01 0.238E+01 -.546E+00 0.682E-02 0.748E-02 -.585E-02
-.125E+03 -.131E+03 0.688E+01 0.125E+03 0.132E+03 -.702E+01 -.787E+00 -.748E+00 -.125E+00 -.166E-02 0.315E-02 -.318E-02
0.818E+02 0.160E+03 -.865E+02 -.867E+02 -.165E+03 0.896E+02 0.485E+01 0.427E+01 -.302E+01 -.566E-02 -.406E-02 0.364E-02
-.539E+02 -.111E+03 0.137E+02 0.551E+02 0.115E+03 -.142E+02 -.127E+01 -.419E+01 0.540E+00 -.118E-01 -.197E-01 -.243E-02
0.115E+03 -.166E+03 -.894E+00 -.117E+03 0.173E+03 0.463E+00 0.282E+01 -.644E+01 0.507E+00 -.553E-02 0.124E-01 -.321E-02
-.622E+01 0.149E+02 0.744E+02 0.570E+01 -.163E+02 -.794E+02 0.588E+00 0.149E+01 0.526E+01 0.317E-03 0.569E-03 -.171E-02
-.383E+02 -.479E+02 0.417E+02 0.406E+02 0.512E+02 -.455E+02 -.230E+01 -.339E+01 0.391E+01 -.439E-03 0.156E-02 -.523E-03
-.276E+02 -.361E+02 -.538E+02 0.282E+02 0.377E+02 0.592E+02 -.511E+00 -.156E+01 -.547E+01 0.707E-03 0.113E-02 -.762E-03
-.194E+02 0.744E+02 -.270E+02 0.218E+02 -.794E+02 0.285E+02 -.241E+01 0.495E+01 -.154E+01 -.514E-03 -.143E-02 0.938E-03
0.302E+02 -.809E+00 -.700E+02 -.322E+02 0.329E+01 0.745E+02 0.197E+01 -.251E+01 -.461E+01 -.147E-02 -.932E-03 0.106E-02
0.594E+02 0.394E+02 0.295E+02 -.638E+02 -.404E+02 -.330E+02 0.440E+01 0.974E+00 0.343E+01 -.179E-02 -.706E-03 -.670E-04
-.595E+02 0.854E+01 0.785E+00 0.644E+02 -.101E+02 -.730E+00 -.488E+01 0.149E+01 -.628E-01 -.414E-02 -.135E-02 0.337E-03
0.560E+01 -.376E+02 0.532E+02 -.624E+01 0.401E+02 -.578E+02 0.660E+00 -.254E+01 0.462E+01 -.128E-02 -.313E-02 0.265E-02
0.350E+01 -.465E+02 -.452E+02 -.394E+01 0.498E+02 0.492E+02 0.452E+00 -.331E+01 -.411E+01 -.680E-03 -.370E-02 -.255E-02
0.786E+02 -.152E+02 0.525E+01 -.845E+02 0.148E+02 -.573E+01 0.572E+01 0.411E+00 0.448E+00 -.115E-02 0.917E-03 -.483E-03
0.393E+01 -.548E+02 -.569E+02 -.277E+01 0.577E+02 0.615E+02 -.117E+01 -.285E+01 -.466E+01 -.941E-03 0.128E-02 -.581E-03
0.171E+00 -.548E+02 0.518E+02 0.180E+01 0.576E+02 -.562E+02 -.197E+01 -.278E+01 0.445E+01 -.779E-03 0.111E-02 -.422E-03
-.179E+03 0.138E+03 0.495E+02 0.207E+03 -.151E+03 -.672E+02 -.280E+02 0.127E+02 0.175E+02 0.544E-02 -.481E-03 0.174E-02
0.133E+03 0.162E+03 -.168E+02 -.156E+03 -.197E+03 0.207E+02 0.236E+02 0.350E+02 -.395E+01 -.427E-03 0.291E-02 0.832E-03
0.145E+03 0.571E+02 -.102E+02 -.162E+03 -.859E+02 0.935E+01 0.173E+02 0.288E+02 0.958E+00 -.295E-02 0.125E-03 -.175E-01
-----------------------------------------------------------------------------------------------
-.205E+02 -.613E+02 -.150E+02 0.853E-13 0.227E-12 0.160E-13 0.205E+02 0.613E+02 0.150E+02 -.259E-01 -.465E-02 -.328E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.86646 10.12073 10.64355 -0.034383 0.059294 -0.243746
6.80031 10.98011 9.25576 0.165210 0.198302 0.221188
7.47512 12.10377 9.57880 -0.224674 -0.306925 -0.263728
4.96018 7.68840 11.33041 -0.058978 -0.098323 0.088708
24.51989 10.17697 9.69524 -0.047739 0.119140 0.016746
3.73505 11.81786 10.45172 -0.015443 0.037114 0.073921
6.68214 10.68209 8.20018 0.063076 0.004640 0.206217
7.92357 12.76210 8.82395 0.012349 -0.096348 0.093800
7.57112 12.40627 10.62684 0.083754 0.074936 -0.052724
5.42556 6.73877 11.62390 0.005152 -0.040642 -0.028860
4.58565 8.19590 12.23521 0.005704 -0.030264 -0.020503
4.10877 7.49829 10.65930 0.014238 -0.027937 0.011338
25.59129 9.84938 9.70824 0.023250 -0.031292 -0.006026
24.38807 10.71582 8.72816 0.016229 -0.017894 0.035774
24.43071 10.88044 10.55651 0.010548 -0.013512 -0.041312
2.64622 11.73767 10.36567 -0.113703 0.024019 -0.026765
3.97532 12.37723 11.37196 -0.006116 0.042862 -0.064670
4.13011 12.35922 9.57566 0.000221 0.015314 0.055264
5.95017 8.47425 10.65358 0.103680 0.193987 -0.123478
23.75434 9.06168 9.81990 0.002318 -0.062391 -0.015432
4.25345 10.48914 10.51645 -0.004694 -0.044081 0.084287
-----------------------------------------------------------------------------------
total drift: 0.002122 -0.007795 -0.019450
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6547401011 eV
energy without entropy= -111.6379364031 energy(sigma->0) = -111.64913887
d Force = 0.4532822E-03[ 0.866E-04, 0.820E-03] d Energy = 0.3737466E-03 0.795E-04
d Force = 0.5782737E+00[ 0.580E+00, 0.577E+00] d Ewald = 0.5782737E+00-0.277E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5902918E-02 (-0.9340830E-01)
number of electron 53.9999949 magnetization 1.7544045
augmentation part 2.3852895 magnetization 0.1848616
free energy = -0.111660645444E+03 energy without entropy= -0.111641963100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1082773E-02 (-0.2189958E-02)
number of electron 53.9999949 magnetization 1.7547382
augmentation part 2.3834963 magnetization 0.1697867
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5881
0.5881
free energy = -0.111661728217E+03 energy without entropy= -0.111645472133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1148282E-03 (-0.1004599E-03)
number of electron 53.9999949 magnetization 1.7552870
augmentation part 2.3841618 magnetization 0.1713830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
1.1122 0.7528
free energy = -0.111661843045E+03 energy without entropy= -0.111644780811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1880377E-03 (-0.9691346E-04)
number of electron 53.9999948 magnetization 1.7549309
augmentation part 2.3875949 magnetization 0.2188117
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6571
1.2099 0.5444 0.2169
free energy = -0.111662031082E+03 energy without entropy= -0.111639565192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4240208E-03 (-0.1419173E-04)
number of electron 53.9999949 magnetization 1.7543354
augmentation part 2.3861735 magnetization 0.2010971
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8423
1.6945 0.8656 0.4046 0.4046
free energy = -0.111661607062E+03 energy without entropy= -0.111641213145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.9824822E-05 (-0.2957523E-04)
number of electron 53.9999949 magnetization 1.7545865
augmentation part 2.3832609 magnetization 0.1635944
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0280
1.8036 1.8036 0.7437 0.3947 0.3947
free energy = -0.111661597237E+03 energy without entropy= -0.111645698537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3546996E-03 (-0.1698695E-04)
number of electron 53.9999949 magnetization 1.7543300
augmentation part 2.3846943 magnetization 0.1809696
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0641
2.0086 1.9527 0.9310 0.7179 0.3873 0.3873
free energy = -0.111661951936E+03 energy without entropy= -0.111643803438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3556489E-05 (-0.1112455E-04)
number of electron 53.9999949 magnetization 1.7544314
augmentation part 2.3838864 magnetization 0.1711044
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9661
2.0296 1.2398 1.2398 0.8680 0.6169 0.3842 0.3842
free energy = -0.111661955493E+03 energy without entropy= -0.111645095502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5616332E-04 (-0.1017356E-04)
number of electron 53.9999949 magnetization 1.7544575
augmentation part 2.3841946 magnetization 0.1749551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0234
2.0258 1.3976 1.3976 1.0614 0.9077 0.3846 0.3846 0.6281
free energy = -0.111662011656E+03 energy without entropy= -0.111644643694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 10) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1961604E-04 (-0.4039552E-05)
number of electron 53.9999949 magnetization 1.7544376
augmentation part 2.3842881 magnetization 0.1760921
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
2.2144 2.2144 2.2904 0.3846 0.3846 1.0168 1.0168 0.7398 0.6214
free energy = -0.111662031272E+03 energy without entropy= -0.111644519700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2564476E-04 (-0.1694522E-04)
number of electron 53.9999949 magnetization 1.7544374
augmentation part 2.3841558 magnetization 0.1745598
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
2.3099 2.3099 2.3674 1.0644 0.9727 0.9727 0.3846 0.3846 0.7077 0.6125
free energy = -0.111662005627E+03 energy without entropy= -0.111644688861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 12) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5491293E-04 (-0.3401458E-05)
number of electron 53.9999949 magnetization 1.7544154
augmentation part 2.3842421 magnetization 0.1753954
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
2.4008 2.4008 2.4489 1.2265 1.2265 0.3846 0.3846 0.8866 0.8866 0.6868
0.6060
free energy = -0.111662060540E+03 energy without entropy= -0.111644628069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6968774E-05 (-0.2957107E-05)
number of electron 53.9999949 magnetization 1.7544154
augmentation part 2.3842421 magnetization 0.1753954
free energy = -0.111662067509E+03 energy without entropy= -0.111644630458E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3614 2 -59.1883 3 -59.4434 4 -59.9696 5 -59.3093
6 -60.0570 7 -42.5814 8 -42.6044 9 -42.5249 10 -42.2467
11 -42.2920 12 -42.1948 13 -42.2163 14 -41.4864 15 -41.5409
16 -42.3208 17 -42.3176 18 -42.2864 19 -81.0273 20 -79.7531
21 -81.0721
E-fermi : -4.6082 XC(G=0): -0.2783 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9511 1.00000
2 -25.4431 1.00000
3 -24.5148 1.00000
4 -19.4432 1.00000
5 -17.4266 1.00000
6 -17.1141 1.00000
7 -15.7558 1.00000
8 -14.6820 1.00000
9 -13.3727 1.00000
10 -12.1647 1.00000
11 -12.0539 1.00000
12 -11.4289 1.00000
13 -11.3610 1.00000
14 -11.1160 1.00000
15 -10.8439 1.00000
16 -10.7754 1.00000
17 -10.4001 1.00000
18 -10.3871 1.00000
19 -9.5965 1.00000
20 -9.0457 1.00000
21 -8.1708 1.00000
22 -7.8816 1.00000
23 -7.7396 1.00000
24 -7.4573 1.00000
25 -7.2368 1.00000
26 -6.5098 1.00000
27 -5.4405 1.00000
28 -4.7110 0.87751
29 -2.1109 -0.00000
30 -0.6827 -0.00000
31 -0.5733 -0.00000
32 -0.3498 -0.00000
33 -0.2450 -0.00000
34 -0.1349 -0.00000
35 -0.0936 -0.00000
36 0.1392 -0.00000
37 0.1641 -0.00000
38 0.2159 -0.00000
39 0.2803 -0.00000
40 0.3229 -0.00000
41 0.3350 -0.00000
42 0.3914 -0.00000
43 0.4201 -0.00000
44 0.4517 -0.00000
45 0.4629 -0.00000
46 0.5190 -0.00000
47 0.5491 -0.00000
48 0.5684 -0.00000
49 0.5833 -0.00000
50 0.6166 -0.00000
51 0.6227 -0.00000
52 0.6646 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8592 1.00000
2 -25.3519 1.00000
3 -23.6138 1.00000
4 -19.4005 1.00000
5 -17.3983 1.00000
6 -17.0934 1.00000
7 -15.4262 1.00000
8 -14.6121 1.00000
9 -13.2600 1.00000
10 -12.1132 1.00000
11 -11.9828 1.00000
12 -11.3790 1.00000
13 -11.3248 1.00000
14 -11.0775 1.00000
15 -10.8287 1.00000
16 -10.3323 1.00000
17 -10.3033 1.00000
18 -10.1165 1.00000
19 -9.1627 1.00000
20 -8.8891 1.00000
21 -8.0076 1.00000
22 -7.7795 1.00000
23 -7.6444 1.00000
24 -7.4004 1.00000
25 -7.1424 1.00000
26 -5.0331 1.00525
27 -4.5035 0.11724
28 -3.1738 -0.00000
29 -2.0555 -0.00000
30 -0.6086 -0.00000
31 -0.4623 -0.00000
32 -0.2612 -0.00000
33 -0.1647 -0.00000
34 -0.0682 -0.00000
35 0.0689 -0.00000
36 0.1661 -0.00000
37 0.2292 -0.00000
38 0.2874 -0.00000
39 0.3274 -0.00000
40 0.3455 -0.00000
41 0.4113 -0.00000
42 0.4208 -0.00000
43 0.4727 -0.00000
44 0.4820 -0.00000
45 0.5088 -0.00000
46 0.5526 -0.00000
47 0.5805 -0.00000
48 0.6010 -0.00000
49 0.6054 -0.00000
50 0.6380 -0.00000
51 0.6597 -0.00000
52 0.7012 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 0.001 -0.004 0.020 0.001
27.540 38.439 -0.003 0.015 0.001 -0.005 0.027 0.001
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.003 0.005 8.166 0.005
0.001 0.001 -0.000 0.003 4.376 -0.000 0.005 8.165
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.010 -0.000
0.020 0.027 0.005 8.166 0.005 0.010 15.245 0.009
0.001 0.001 -0.000 0.005 8.165 -0.000 0.009 15.243
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.010 -0.008 -0.007 -0.018 -0.015 -0.013
27.457 38.324 -0.013 -0.011 -0.009 -0.025 -0.020 -0.018
-0.010 -0.013 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.007 -0.009 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.018 -0.025 8.125 -0.004 -0.004 15.168 -0.008 -0.007
-0.015 -0.020 -0.004 8.109 -0.004 -0.008 15.140 -0.008
-0.013 -0.018 -0.004 -0.004 8.124 -0.007 -0.008 15.166
total augmentation occupancy for first ion, spin component: 1
9.048 -4.508 -1.557 -1.349 -1.871 0.608 0.417 0.734
-4.508 2.551 1.100 0.831 1.288 -0.387 -0.205 -0.458
-1.557 1.100 5.078 -0.664 -0.376 -1.608 0.227 0.186
-1.349 0.831 -0.664 2.609 -0.442 0.226 -0.589 0.145
-1.871 1.288 -0.376 -0.442 4.825 0.185 0.145 -1.503
0.608 -0.387 -1.608 0.226 0.185 0.537 -0.070 -0.076
0.417 -0.205 0.227 -0.589 0.145 -0.070 0.156 -0.039
0.734 -0.458 0.186 0.145 -1.503 -0.076 -0.039 0.496
total augmentation occupancy for first ion, spin component: 2
0.566 -0.359 0.016 -0.049 0.009 -0.014 -0.018 -0.010
-0.359 0.296 0.074 0.256 0.076 -0.001 -0.009 -0.004
0.016 0.074 0.166 0.162 0.069 -0.044 -0.002 -0.005
-0.049 0.256 0.162 0.537 0.163 -0.005 -0.050 -0.005
0.009 0.076 0.069 0.163 0.160 -0.005 -0.002 -0.042
-0.014 -0.001 -0.044 -0.005 -0.005 0.015 -0.003 -0.000
-0.018 -0.009 -0.002 -0.050 -0.002 -0.003 0.009 -0.003
-0.010 -0.004 -0.005 -0.005 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.20724 1762.32866 239.57534 229.38690 -387.68476 -295.88596
Hartree 1716.09683 2177.65899 1079.91603 123.33416 -303.00243 -219.85055
E(xc) -214.39422 -213.35580 -214.20827 0.77708 -0.10932 -0.21329
Local -3349.98902 -4482.65291 -1910.72056 -345.01763 686.29501 510.48997
n-local -85.56773 -84.34688 -94.82833 -1.71822 -3.05772 -1.92322
augment 12.99303 12.19033 16.41618 0.21778 0.63413 0.43085
Kinetic 848.08909 824.39547 878.52559 -7.10739 7.03057 6.79505
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6206302 -2.8379940 -4.3798828 -0.1273142 0.1054792 -0.1571697
in kB -0.3498929 -0.3789141 -0.5847791 -0.0169983 0.0140830 -0.0209845
external PRESSURE = -0.4378620 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.114E+03 -.490E+02 -.691E+02 0.114E+03 0.500E+02 0.674E+02 0.397E+00 -.111E+01 0.149E+01 -.227E-02 0.121E-02 -.245E-02
-.515E+02 0.360E+02 0.941E+02 0.503E+02 -.384E+02 -.934E+02 0.114E+01 0.226E+01 -.596E+00 0.175E-02 0.276E-02 -.389E-02
-.126E+03 -.132E+03 0.644E+01 0.127E+03 0.132E+03 -.636E+01 -.756E+00 -.601E+00 0.332E-01 0.186E-02 0.131E-02 -.356E-02
0.806E+02 0.160E+03 -.863E+02 -.854E+02 -.164E+03 0.894E+02 0.482E+01 0.431E+01 -.306E+01 -.353E-02 -.383E-02 0.122E-02
-.535E+02 -.111E+03 0.133E+02 0.547E+02 0.115E+03 -.139E+02 -.123E+01 -.422E+01 0.459E+00 -.321E-02 -.532E-02 0.121E-02
0.115E+03 -.166E+03 -.841E+00 -.117E+03 0.173E+03 0.389E+00 0.279E+01 -.640E+01 0.479E+00 -.219E-02 0.410E-03 -.112E-02
-.657E+01 0.151E+02 0.744E+02 0.606E+01 -.166E+02 -.796E+02 0.540E+00 0.151E+01 0.528E+01 0.203E-03 0.333E-03 -.694E-03
-.387E+02 -.478E+02 0.419E+02 0.411E+02 0.512E+02 -.459E+02 -.235E+01 -.340E+01 0.395E+01 0.293E-03 0.286E-04 -.428E-03
-.275E+02 -.365E+02 -.535E+02 0.280E+02 0.381E+02 0.586E+02 -.491E+00 -.159E+01 -.537E+01 0.409E-03 0.601E-03 -.437E-03
-.197E+02 0.743E+02 -.268E+02 0.221E+02 -.793E+02 0.283E+02 -.244E+01 0.496E+01 -.152E+01 -.368E-03 -.671E-03 0.179E-03
0.301E+02 -.865E+00 -.699E+02 -.320E+02 0.336E+01 0.745E+02 0.196E+01 -.253E+01 -.461E+01 -.655E-03 -.524E-03 0.287E-03
0.593E+02 0.393E+02 0.296E+02 -.637E+02 -.404E+02 -.330E+02 0.439E+01 0.967E+00 0.345E+01 -.621E-03 -.431E-03 -.584E-04
-.595E+02 0.855E+01 0.858E+00 0.644E+02 -.101E+02 -.814E+00 -.487E+01 0.150E+01 -.514E-01 -.118E-02 -.253E-03 0.170E-03
0.554E+01 -.375E+02 0.532E+02 -.617E+01 0.400E+02 -.578E+02 0.649E+00 -.252E+01 0.461E+01 -.225E-03 -.792E-03 0.887E-03
0.349E+01 -.466E+02 -.452E+02 -.394E+01 0.500E+02 0.494E+02 0.448E+00 -.333E+01 -.413E+01 -.270E-03 -.901E-03 -.464E-03
0.784E+02 -.154E+02 0.547E+01 -.842E+02 0.150E+02 -.594E+01 0.568E+01 0.380E+00 0.468E+00 -.346E-03 0.123E-03 -.190E-03
0.395E+01 -.550E+02 -.567E+02 -.281E+01 0.578E+02 0.612E+02 -.115E+01 -.288E+01 -.462E+01 -.579E-03 0.403E-03 -.195E-03
0.214E+00 -.548E+02 0.517E+02 0.173E+01 0.575E+02 -.560E+02 -.195E+01 -.277E+01 0.442E+01 -.384E-03 0.297E-03 -.319E-03
-.178E+03 0.138E+03 0.499E+02 0.206E+03 -.151E+03 -.675E+02 -.278E+02 0.127E+02 0.175E+02 -.212E-02 -.343E-02 -.374E-02
0.132E+03 0.162E+03 -.164E+02 -.156E+03 -.197E+03 0.203E+02 0.235E+02 0.351E+02 -.382E+01 0.911E-03 0.135E-02 0.163E-03
0.145E+03 0.577E+02 -.114E+02 -.163E+03 -.867E+02 0.108E+02 0.174E+02 0.289E+02 0.687E+00 -.767E-02 0.876E-03 -.167E-02
-----------------------------------------------------------------------------------------------
-.206E+02 -.612E+02 -.151E+02 0.853E-13 -.426E-13 0.391E-13 0.207E+02 0.612E+02 0.151E+02 -.202E-01 -.645E-02 -.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.86017 10.12592 10.64171 0.036975 -0.096291 -0.179248
6.79925 10.98339 9.25970 -0.001293 -0.109846 0.098730
7.47668 12.09800 9.57517 -0.066690 0.053090 0.110760
4.96112 7.68475 11.33088 0.020732 0.012895 -0.008069
24.51909 10.17802 9.69697 -0.025480 0.053590 -0.065919
3.73299 11.81737 10.45446 -0.105495 0.154966 0.027721
6.69002 10.68247 8.20545 0.033930 -0.027282 0.162663
7.92826 12.74973 8.82130 0.066728 -0.038839 0.012509
7.57077 12.41296 10.62591 0.068367 0.013929 -0.219894
5.42993 6.73634 11.62074 0.012553 -0.042496 -0.019159
4.58841 8.19461 12.23437 0.002530 -0.040850 -0.005205
4.11061 7.49586 10.65875 0.005430 -0.037025 0.017990
25.59061 9.84932 9.70775 0.016766 -0.024845 -0.005810
24.38881 10.71568 8.72798 0.013614 -0.022195 0.061827
24.43100 10.88032 10.55606 -0.006170 0.023212 0.008912
2.64162 11.74165 10.36440 -0.036372 0.016973 -0.005943
3.97236 12.38299 11.37277 -0.013803 0.000136 -0.085903
4.12784 12.36053 9.57667 -0.005709 -0.033308 0.097157
5.95063 8.47630 10.64897 0.024837 0.209858 -0.060656
23.75506 9.06061 9.81865 0.007152 -0.036416 -0.008390
4.24826 10.48927 10.52231 -0.048601 -0.029256 0.065927
-----------------------------------------------------------------------------------
total drift: 0.002325 -0.009200 -0.014725
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6620675091 eV
energy without entropy= -111.6446304581 energy(sigma->0) = -111.65625516
d Force = 0.7333148E-02[ 0.316E-02, 0.115E-01] d Energy = 0.7327408E-02 0.574E-05
d Force = 0.4840089E+00[ 0.497E+00, 0.471E+00] d Ewald = 0.4840111E+00-0.219E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007327 1 .order -0.007333 -0.011504 -0.003162
(g-gl).g = 0.286E-01 g.g = 0.304E-01 gl.gl = 0.495E-01
g(Force) = 0.304E-01 g(Stress)= 0.000E+00 ortho = 0.105E-02
gamma = 0.57819
trial = 0.37129
opt step = 0.51203 (harmonic = 0.51203) maximal distance =0.01086393
next E = -111.662673 (d E = -0.00793)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4216521E-03 (-0.1344389E-01)
number of electron 53.9999947 magnetization 1.7541939
augmentation part 2.3844499 magnetization 0.1787608
free energy = -0.111662482192E+03 energy without entropy= -0.111644511036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1620311E-03 (-0.3210837E-03)
number of electron 53.9999947 magnetization 1.7542206
augmentation part 2.3839916 magnetization 0.1754604
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
0.6546
free energy = -0.111662644224E+03 energy without entropy= -0.111645212333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3969280E-06 (-0.1659515E-04)
number of electron 53.9999947 magnetization 1.7543609
augmentation part 2.3840864 magnetization 0.1747394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8970
0.8970 0.8970
free energy = -0.111662643827E+03 energy without entropy= -0.111645164564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1902008E-04 (-0.1884458E-04)
number of electron 53.9999947 magnetization 1.7542559
augmentation part 2.3850328 magnetization 0.1873984
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6146
0.8282 0.8282 0.1874
free energy = -0.111662662847E+03 energy without entropy= -0.111643660495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.5322029E-04 (-0.1600890E-05)
number of electron 53.9999947 magnetization 1.7540157
augmentation part 2.3846661 magnetization 0.1830469
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7987
1.1522 1.1522 0.5636 0.3267
free energy = -0.111662609626E+03 energy without entropy= -0.111644152839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5435149E-06 (-0.6493603E-05)
number of electron 53.9999947 magnetization 1.7540157
augmentation part 2.3846661 magnetization 0.1830469
free energy = -0.111662609083E+03 energy without entropy= -0.111645765955E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3637 2 -59.1857 3 -59.4422 4 -59.9698 5 -59.3067
6 -60.0623 7 -42.5827 8 -42.6148 9 -42.5025 10 -42.2534
11 -42.2963 12 -42.1977 13 -42.2119 14 -41.4896 15 -41.5402
16 -42.3145 17 -42.3157 18 -42.2804 19 -81.0171 20 -79.7458
21 -81.0857
E-fermi : -4.6047 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 -25.9525 1.00000
2 -25.4359 1.00000
3 -24.5069 1.00000
4 -19.4625 1.00000
5 -17.4261 1.00000
6 -17.1141 1.00000
7 -15.7548 1.00000
8 -14.6792 1.00000
9 -13.3734 1.00000
10 -12.1603 1.00000
11 -12.0627 1.00000
12 -11.4292 1.00000
13 -11.3630 1.00000
14 -11.1122 1.00000
15 -10.8442 1.00000
16 -10.7701 1.00000
17 -10.3992 1.00000
18 -10.3898 1.00000
19 -9.5911 1.00000
20 -9.0423 1.00000
21 -8.1719 1.00000
22 -7.8855 1.00000
23 -7.7457 1.00000
24 -7.4679 1.00000
25 -7.2406 1.00000
26 -6.5036 1.00000
27 -5.4368 1.00000
28 -4.7086 0.88042
29 -2.1022 -0.00000
30 -0.6857 -0.00000
31 -0.5754 -0.00000
32 -0.3528 -0.00000
33 -0.2482 -0.00000
34 -0.1371 -0.00000
35 -0.0988 -0.00000
36 0.1361 -0.00000
37 0.1616 -0.00000
38 0.2129 -0.00000
39 0.2768 -0.00000
40 0.3190 -0.00000
41 0.3289 -0.00000
42 0.3840 -0.00000
43 0.4190 -0.00000
44 0.4480 -0.00000
45 0.4573 -0.00000
46 0.5165 -0.00000
47 0.5432 -0.00000
48 0.5629 -0.00000
49 0.5787 -0.00000
50 0.6144 -0.00000
51 0.6218 -0.00000
52 0.6598 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8606 1.00000
2 -25.3449 1.00000
3 -23.6069 1.00000
4 -19.4199 1.00000
5 -17.3978 1.00000
6 -17.0935 1.00000
7 -15.4255 1.00000
8 -14.6092 1.00000
9 -13.2609 1.00000
10 -12.1088 1.00000
11 -11.9918 1.00000
12 -11.3803 1.00000
13 -11.3256 1.00000
14 -11.0738 1.00000
15 -10.8291 1.00000
16 -10.3344 1.00000
17 -10.3027 1.00000
18 -10.1123 1.00000
19 -9.1578 1.00000
20 -8.8864 1.00000
21 -8.0088 1.00000
22 -7.7842 1.00000
23 -7.6520 1.00000
24 -7.4108 1.00000
25 -7.1455 1.00000
26 -5.0298 1.00522
27 -4.4989 0.11436
28 -3.1713 -0.00000
29 -2.0463 -0.00000
30 -0.6078 -0.00000
31 -0.4593 -0.00000
32 -0.2569 -0.00000
33 -0.1573 -0.00000
34 -0.0637 -0.00000
35 0.0714 -0.00000
36 0.1681 -0.00000
37 0.2322 -0.00000
38 0.2906 -0.00000
39 0.3313 -0.00000
40 0.3440 -0.00000
41 0.4152 -0.00000
42 0.4313 -0.00000
43 0.4795 -0.00000
44 0.4831 -0.00000
45 0.5116 -0.00000
46 0.5545 -0.00000
47 0.5791 -0.00000
48 0.6037 -0.00000
49 0.6105 -0.00000
50 0.6400 -0.00000
51 0.6601 -0.00000
52 0.7031 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.735 27.541 -0.002 0.011 0.001 -0.003 0.020 0.001
27.541 38.440 -0.002 0.015 0.001 -0.005 0.027 0.001
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.003 0.005 8.166 0.005
0.001 0.001 -0.000 0.003 4.376 -0.000 0.005 8.165
-0.003 -0.005 8.166 0.005 -0.000 15.245 0.010 -0.000
0.020 0.027 0.005 8.166 0.005 0.010 15.246 0.009
0.001 0.001 -0.000 0.005 8.165 -0.000 0.009 15.243
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.007 -0.018 -0.015 -0.013
27.457 38.324 -0.013 -0.011 -0.009 -0.025 -0.020 -0.018
-0.009 -0.013 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.007 -0.009 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.018 -0.025 8.125 -0.004 -0.004 15.168 -0.008 -0.007
-0.015 -0.020 -0.004 8.109 -0.004 -0.008 15.140 -0.008
-0.013 -0.018 -0.004 -0.004 8.124 -0.007 -0.008 15.166
total augmentation occupancy for first ion, spin component: 1
9.049 -4.507 -1.538 -1.349 -1.877 0.601 0.417 0.736
-4.507 2.550 1.088 0.829 1.292 -0.383 -0.204 -0.460
-1.538 1.088 5.062 -0.663 -0.378 -1.603 0.226 0.187
-1.349 0.829 -0.663 2.608 -0.449 0.226 -0.589 0.147
-1.877 1.292 -0.378 -0.449 4.842 0.186 0.148 -1.509
0.601 -0.383 -1.603 0.226 0.186 0.535 -0.069 -0.077
0.417 -0.204 0.226 -0.589 0.148 -0.069 0.156 -0.040
0.736 -0.460 0.187 0.147 -1.509 -0.077 -0.040 0.498
total augmentation occupancy for first ion, spin component: 2
0.566 -0.359 0.017 -0.048 0.009 -0.014 -0.018 -0.010
-0.359 0.296 0.073 0.254 0.076 -0.001 -0.009 -0.004
0.017 0.073 0.165 0.161 0.069 -0.044 -0.002 -0.005
-0.048 0.254 0.161 0.535 0.162 -0.005 -0.050 -0.004
0.009 0.076 0.069 0.162 0.160 -0.005 -0.002 -0.042
-0.014 -0.001 -0.044 -0.005 -0.005 0.015 -0.003 -0.000
-0.018 -0.009 -0.002 -0.050 -0.002 -0.003 0.009 -0.003
-0.010 -0.004 -0.005 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.55405 1762.52328 238.84381 229.15350 -386.84190 -296.58766
Hartree 1716.13639 2177.77884 1079.70157 123.17517 -302.44229 -220.43001
E(xc) -214.40180 -213.35853 -214.21588 0.77606 -0.10552 -0.21700
Local -3350.36123 -4482.89303 -1909.92290 -344.61783 684.75728 512.01320
n-local -85.49957 -84.35836 -94.79452 -1.72117 -3.10963 -1.86168
augment 12.97725 12.18229 16.40643 0.21883 0.65416 0.40085
Kinetic 848.06866 824.38138 878.60465 -7.06845 7.21294 6.58237
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5821072 -2.7999900 -4.4326918 -0.0838877 0.1250481 -0.0999253
in kB -0.3447495 -0.3738400 -0.5918299 -0.0112002 0.0166958 -0.0133415
external PRESSURE = -0.4368065 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.114E+03 -.487E+02 -.689E+02 0.114E+03 0.498E+02 0.673E+02 0.394E+00 -.119E+01 0.146E+01 -.663E-02 -.482E-02 -.147E-01
-.509E+02 0.362E+02 0.939E+02 0.497E+02 -.387E+02 -.932E+02 0.115E+01 0.221E+01 -.620E+00 0.776E-02 0.562E-02 -.288E-01
-.126E+03 -.132E+03 0.628E+01 0.127E+03 0.133E+03 -.611E+01 -.746E+00 -.545E+00 0.923E-01 0.132E-01 0.251E-01 -.675E-02
0.802E+02 0.160E+03 -.863E+02 -.849E+02 -.164E+03 0.893E+02 0.481E+01 0.432E+01 -.308E+01 -.161E-01 -.182E-01 0.587E-02
-.533E+02 -.111E+03 0.133E+02 0.545E+02 0.115E+03 -.137E+02 -.122E+01 -.424E+01 0.423E+00 -.300E-01 -.569E-01 -.111E-01
0.115E+03 -.166E+03 -.813E+00 -.117E+03 0.173E+03 0.361E+00 0.278E+01 -.639E+01 0.469E+00 -.183E-01 0.178E-01 -.946E-02
-.670E+01 0.152E+02 0.745E+02 0.620E+01 -.167E+02 -.796E+02 0.522E+00 0.152E+01 0.528E+01 -.673E-04 0.201E-03 -.682E-02
-.388E+02 -.478E+02 0.420E+02 0.413E+02 0.511E+02 -.460E+02 -.236E+01 -.341E+01 0.396E+01 0.107E-02 0.460E-02 -.187E-02
-.274E+02 -.366E+02 -.533E+02 0.279E+02 0.382E+02 0.584E+02 -.484E+00 -.161E+01 -.533E+01 0.347E-02 0.460E-02 -.214E-02
-.197E+02 0.743E+02 -.267E+02 0.222E+02 -.793E+02 0.282E+02 -.245E+01 0.496E+01 -.152E+01 -.204E-02 -.362E-02 0.159E-02
0.300E+02 -.882E+00 -.699E+02 -.320E+02 0.338E+01 0.745E+02 0.196E+01 -.254E+01 -.462E+01 -.430E-02 -.399E-02 0.210E-02
0.593E+02 0.393E+02 0.296E+02 -.637E+02 -.403E+02 -.330E+02 0.439E+01 0.964E+00 0.345E+01 -.390E-02 -.252E-02 0.587E-04
-.595E+02 0.856E+01 0.879E+00 0.644E+02 -.101E+02 -.845E+00 -.486E+01 0.150E+01 -.488E-01 -.105E-01 -.357E-02 0.829E-03
0.552E+01 -.375E+02 0.532E+02 -.614E+01 0.400E+02 -.578E+02 0.645E+00 -.251E+01 0.461E+01 -.346E-02 -.792E-02 0.545E-02
0.348E+01 -.466E+02 -.453E+02 -.394E+01 0.500E+02 0.494E+02 0.447E+00 -.334E+01 -.415E+01 -.136E-02 -.893E-02 -.567E-02
0.784E+02 -.154E+02 0.555E+01 -.840E+02 0.151E+02 -.602E+01 0.567E+01 0.368E+00 0.476E+00 -.327E-02 0.118E-02 -.126E-02
0.396E+01 -.550E+02 -.566E+02 -.282E+01 0.579E+02 0.611E+02 -.115E+01 -.288E+01 -.461E+01 -.339E-02 0.344E-02 -.384E-03
0.233E+00 -.548E+02 0.517E+02 0.170E+01 0.575E+02 -.560E+02 -.194E+01 -.277E+01 0.441E+01 -.249E-02 0.283E-02 -.253E-02
-.177E+03 0.138E+03 0.500E+02 0.205E+03 -.151E+03 -.676E+02 -.278E+02 0.126E+02 0.175E+02 -.126E-01 -.480E-01 0.296E-02
0.132E+03 0.162E+03 -.163E+02 -.156E+03 -.197E+03 0.201E+02 0.235E+02 0.351E+02 -.378E+01 0.239E-02 0.116E-01 0.388E-03
0.146E+03 0.579E+02 -.119E+02 -.163E+03 -.869E+02 0.114E+02 0.175E+02 0.290E+02 0.584E+00 -.367E-01 -.376E-03 -.398E-01
-----------------------------------------------------------------------------------------------
-.205E+02 -.611E+02 -.149E+02 0.568E-13 -.284E-13 -.195E-13 0.207E+02 0.611E+02 0.150E+02 -.127E+00 -.819E-01 -.112E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85778 10.12789 10.64102 0.070481 -0.153577 -0.146090
6.79885 10.98463 9.26120 -0.069010 -0.228944 0.050542
7.47728 12.09582 9.57380 -0.005357 0.190507 0.249456
4.96147 7.68337 11.33105 0.051197 0.055230 -0.045674
24.51879 10.17842 9.69763 -0.018993 0.039990 -0.072372
3.73221 11.81718 10.45550 -0.139368 0.197298 0.008973
6.69301 10.68261 8.20745 0.023353 -0.038250 0.147209
7.93003 12.74504 8.82030 0.087621 -0.017800 -0.017701
7.57064 12.41549 10.62556 0.062713 -0.009655 -0.281017
5.43158 6.73542 11.61954 0.015221 -0.042549 -0.015758
4.58946 8.19412 12.23405 0.001543 -0.044520 0.000587
4.11131 7.49493 10.65854 0.002368 -0.040340 0.020727
25.59036 9.84930 9.70756 0.015632 -0.025029 -0.013434
24.38910 10.71563 8.72792 0.015450 -0.027419 0.065123
24.43111 10.88027 10.55589 -0.013927 0.040728 0.023892
2.63988 11.74316 10.36391 -0.007405 0.014001 0.002036
3.97124 12.38518 11.37308 -0.016125 -0.016254 -0.093377
4.12698 12.36103 9.57705 -0.007860 -0.051620 0.112719
5.95081 8.47708 10.64722 -0.005200 0.215287 -0.040493
23.75534 9.06020 9.81818 0.006084 -0.035138 -0.011570
4.24630 10.48932 10.52453 -0.068418 -0.021946 0.056221
-----------------------------------------------------------------------------------
total drift: 0.003489 -0.014345 -0.012273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6626090829 eV
energy without entropy= -111.6457659548 energy(sigma->0) = -111.65699471
d Force = 0.6091712E-03[ 0.198E-04, 0.120E-02] d Energy = 0.5415738E-03 0.676E-04
d Force = 0.1900914E+00[ 0.192E+00, 0.188E+00] d Ewald = 0.1900915E+00-0.918E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5284683E-02 (-0.1115972E+00)
number of electron 53.9999944 magnetization 1.7512068
augmentation part 2.3868068 magnetization 0.2131544
free energy = -0.111667894309E+03 energy without entropy= -0.111645164369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1136953E-02 (-0.2892227E-02)
number of electron 53.9999945 magnetization 1.7523262
augmentation part 2.3789681 magnetization 0.1417391
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3795
0.3795
free energy = -0.111666757357E+03 energy without entropy= -0.111654957329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1725520E-02 (-0.2957941E-03)
number of electron 53.9999945 magnetization 1.7534765
augmentation part 2.3818005 magnetization 0.1586949
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
0.6779 0.6779
free energy = -0.111668482877E+03 energy without entropy= -0.111652473352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1242236E-02 (-0.1718009E-03)
number of electron 53.9999944 magnetization 1.7518234
augmentation part 2.3906324 magnetization 0.2668414
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6235
1.1098 0.3803 0.3803
free energy = -0.111669725113E+03 energy without entropy= -0.111641487524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2198404E-02 (-0.1027470E-03)
number of electron 53.9999945 magnetization 1.7513037
augmentation part 2.3835129 magnetization 0.1809633
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
2.0357 0.8454 0.3690 0.3690
free energy = -0.111667526709E+03 energy without entropy= -0.111648873100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1682316E-02 (-0.2641031E-04)
number of electron 53.9999945 magnetization 1.7511773
augmentation part 2.3832667 magnetization 0.1752728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8639
2.0569 0.8972 0.3682 0.3682 0.6290
free energy = -0.111669209025E+03 energy without entropy= -0.111651119588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2016050E-03 (-0.6642886E-05)
number of electron 53.9999945 magnetization 1.7512557
augmentation part 2.3836059 magnetization 0.1796227
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8016
2.1032 0.9279 0.6542 0.3686 0.3686 0.3870
free energy = -0.111669410630E+03 energy without entropy= -0.111650769483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5082116E-04 (-0.6930766E-06)
number of electron 53.9999945 magnetization 1.7513328
augmentation part 2.3836557 magnetization 0.1804572
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
2.0944 0.9328 0.6537 0.3683 0.3683 0.7015 0.7015
free energy = -0.111669359809E+03 energy without entropy= -0.111650613525E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3333092E-04 (-0.5298385E-06)
number of electron 53.9999945 magnetization 1.7505201
augmentation part 2.3836795 magnetization 0.1798694
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
2.1107 2.1107 2.1304 0.3679 0.3679 1.0080 0.7550 0.6628
free energy = -0.111669326478E+03 energy without entropy= -0.111650558345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1068013E-03 (-0.2177262E-04)
number of electron 53.9999945 magnetization 1.7503951
augmentation part 2.3837514 magnetization 0.1805662
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
2.2633 2.0185 2.0185 0.9976 0.9976 0.3679 0.3679 0.6440 0.6440
free energy = -0.111669433279E+03 energy without entropy= -0.111650560539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1173682E-03 (-0.2862314E-05)
number of electron 53.9999945 magnetization 1.7502262
augmentation part 2.3835530 magnetization 0.1781991
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.3583 1.9356 1.9356 1.2685 1.2685 0.3679 0.3679 0.8018 0.7092 0.6102
free energy = -0.111669550647E+03 energy without entropy= -0.111650974721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1894619E-04 (-0.5854632E-06)
number of electron 53.9999945 magnetization 1.7501338
augmentation part 2.3834153 magnetization 0.1762553
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
1.9710 1.9710 2.4233 1.5835 1.1723 0.3679 0.3679 0.8039 0.8039 0.6452
0.6014
free energy = -0.111669569594E+03 energy without entropy= -0.111651220214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1722217E-04 (-0.2624428E-06)
number of electron 53.9999945 magnetization 1.7499637
augmentation part 2.3834701 magnetization 0.1767233
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
2.0447 2.0447 2.4456 1.6384 1.1914 0.3679 0.3679 0.9280 0.9280 0.6967
0.6967 0.6266
free energy = -0.111669586816E+03 energy without entropy= -0.111651155353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2236204E-04 (-0.2366344E-06)
number of electron 53.9999945 magnetization 1.7497916
augmentation part 2.3835035 magnetization 0.1767756
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
2.0711 2.0711 2.4578 1.6631 1.3685 1.0503 1.0503 0.3679 0.3679 0.7613
0.7613 0.6331 0.6115
free energy = -0.111669609178E+03 energy without entropy= -0.111651150050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2053691E-04 (-0.5752512E-07)
number of electron 53.9999945 magnetization 1.7496046
augmentation part 2.3834984 magnetization 0.1765467
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
2.0759 2.0759 2.4900 1.8276 1.3716 1.0323 1.0323 0.3679 0.3679 0.8636
0.8636 0.7016 0.6340 0.6340
free energy = -0.111669629715E+03 energy without entropy= -0.111651173691E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 16) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1960409E-04 (-0.3052767E-07)
number of electron 53.9999945 magnetization 1.7493426
augmentation part 2.3835037 magnetization 0.1763229
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
2.0738 2.0738 2.7070 2.2525 1.4281 1.4281 0.3679 0.3679 1.0251 1.0251
0.9921 0.7517 0.6830 0.6251 0.6251
free energy = -0.111669649319E+03 energy without entropy= -0.111651186167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2415646E-04 (-0.4205926E-07)
number of electron 53.9999945 magnetization 1.7491351
augmentation part 2.3835080 magnetization 0.1761494
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
3.5872 2.0677 2.0677 2.4609 1.5512 1.5512 0.3679 0.3679 1.0095 1.0095
0.9779 0.8102 0.8102 0.6412 0.6412 0.6139
free energy = -0.111669673475E+03 energy without entropy= -0.111651205919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1629313E-04 (-0.2251241E-07)
number of electron 53.9999945 magnetization 1.7489859
augmentation part 2.3835034 magnetization 0.1759173
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
4.6498 2.0682 2.0682 2.4987 1.8000 1.3478 1.1715 1.1715 0.3679 0.3679
1.0581 0.9004 0.9004 0.7086 0.6266 0.6266 0.6369
free energy = -0.111669689768E+03 energy without entropy= -0.111651232234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1067209E-04 (-0.1575785E-07)
number of electron 53.9999945 magnetization 1.7489187
augmentation part 2.3835060 magnetization 0.1758646
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3480
5.0427 2.0692 2.0692 2.4789 1.7280 1.7280 1.1325 1.1325 0.3679 0.3679
0.9848 0.8811 0.8811 0.7610 0.7610 0.6344 0.6344 0.6099
free energy = -0.111669700441E+03 energy without entropy= -0.111651240598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4513359E-05 (-0.4914749E-08)
number of electron 53.9999945 magnetization 1.7489187
augmentation part 2.3835060 magnetization 0.1758646
free energy = -0.111669704954E+03 energy without entropy= -0.111651243037E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3539 2 -59.1834 3 -59.4489 4 -59.9912 5 -59.2875
6 -60.0652 7 -42.6197 8 -42.6278 9 -42.5573 10 -42.2682
11 -42.3187 12 -42.2176 13 -42.1795 14 -41.4980 15 -41.5295
16 -42.3240 17 -42.3395 18 -42.2994 19 -81.0245 20 -79.7204
21 -81.0788
E-fermi : -4.5815 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 -25.9336 1.00000
2 -25.4142 1.00000
3 -24.4681 1.00000
4 -19.4780 1.00000
5 -17.4366 1.00000
6 -17.1342 1.00000
7 -15.7429 1.00000
8 -14.7162 1.00000
9 -13.3757 1.00000
10 -12.1569 1.00000
11 -12.0773 1.00000
12 -11.4278 1.00000
13 -11.3619 1.00000
14 -11.1134 1.00000
15 -10.8406 1.00000
16 -10.7410 1.00000
17 -10.4038 1.00000
18 -10.3882 1.00000
19 -9.5650 1.00000
20 -9.0670 1.00000
21 -8.1942 1.00000
22 -7.9033 1.00000
23 -7.7698 1.00000
24 -7.4806 1.00000
25 -7.2545 1.00000
26 -6.4782 1.00000
27 -5.4211 1.00000
28 -4.6830 0.87416
29 -2.1289 -0.00000
30 -0.6926 -0.00000
31 -0.5785 -0.00000
32 -0.3579 -0.00000
33 -0.2500 -0.00000
34 -0.1343 -0.00000
35 -0.1101 -0.00000
36 0.1107 -0.00000
37 0.1458 -0.00000
38 0.1974 -0.00000
39 0.2598 -0.00000
40 0.3058 -0.00000
41 0.3158 -0.00000
42 0.3599 -0.00000
43 0.4060 -0.00000
44 0.4382 -0.00000
45 0.4517 -0.00000
46 0.5043 -0.00000
47 0.5264 -0.00000
48 0.5469 -0.00000
49 0.5606 -0.00000
50 0.5918 -0.00000
51 0.6035 -0.00000
52 0.6340 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8421 1.00000
2 -25.3236 1.00000
3 -23.5697 1.00000
4 -19.4360 1.00000
5 -17.4087 1.00000
6 -17.1140 1.00000
7 -15.4153 1.00000
8 -14.6470 1.00000
9 -13.2622 1.00000
10 -12.1059 1.00000
11 -12.0074 1.00000
12 -11.3789 1.00000
13 -11.3254 1.00000
14 -11.0759 1.00000
15 -10.8256 1.00000
16 -10.3500 1.00000
17 -10.2928 1.00000
18 -10.0870 1.00000
19 -9.1328 1.00000
20 -8.9121 1.00000
21 -8.0337 1.00000
22 -7.8005 1.00000
23 -7.6748 1.00000
24 -7.4259 1.00000
25 -7.1596 1.00000
26 -5.0135 1.00462
27 -4.4783 0.12122
28 -3.1424 -0.00000
29 -2.0728 -0.00000
30 -0.6090 -0.00000
31 -0.4719 -0.00000
32 -0.2686 -0.00000
33 -0.1658 -0.00000
34 -0.0671 -0.00000
35 0.0567 -0.00000
36 0.1993 -0.00000
37 0.2381 -0.00000
38 0.3056 -0.00000
39 0.3369 -0.00000
40 0.3902 -0.00000
41 0.4211 -0.00000
42 0.4332 -0.00000
43 0.4861 -0.00000
44 0.4994 -0.00000
45 0.5343 -0.00000
46 0.5778 -0.00000
47 0.6082 -0.00000
48 0.6214 -0.00000
49 0.6281 -0.00000
50 0.6752 -0.00000
51 0.6843 -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
19.734 27.541 -0.002 0.010 0.001 -0.003 0.019 0.001
27.541 38.440 -0.002 0.014 0.001 -0.005 0.026 0.001
-0.002 -0.002 4.378 0.003 -0.000 8.167 0.005 -0.000
0.010 0.014 0.003 4.378 0.003 0.005 8.167 0.005
0.001 0.001 -0.000 0.003 4.377 -0.000 0.005 8.165
-0.003 -0.005 8.167 0.005 -0.000 15.246 0.009 -0.000
0.019 0.026 0.005 8.167 0.005 0.009 15.247 0.008
0.001 0.001 -0.000 0.005 8.165 -0.000 0.008 15.244
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.009 -0.008 -0.007 -0.018 -0.015 -0.013
27.458 38.325 -0.013 -0.011 -0.010 -0.025 -0.021 -0.018
-0.009 -0.013 4.355 -0.002 -0.002 8.126 -0.004 -0.004
-0.008 -0.011 -0.002 4.347 -0.002 -0.004 8.110 -0.004
-0.007 -0.010 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.018 -0.025 8.126 -0.004 -0.004 15.170 -0.008 -0.007
-0.015 -0.021 -0.004 8.110 -0.004 -0.008 15.141 -0.008
-0.013 -0.018 -0.004 -0.004 8.125 -0.007 -0.008 15.168
total augmentation occupancy for first ion, spin component: 1
9.130 -4.553 -1.573 -1.354 -1.839 0.616 0.418 0.722
-4.553 2.573 1.110 0.830 1.269 -0.392 -0.204 -0.452
-1.573 1.110 5.123 -0.670 -0.374 -1.625 0.228 0.186
-1.354 0.830 -0.670 2.629 -0.480 0.228 -0.595 0.159
-1.839 1.269 -0.374 -0.480 4.863 0.185 0.159 -1.516
0.616 -0.392 -1.625 0.228 0.185 0.543 -0.070 -0.077
0.418 -0.204 0.228 -0.595 0.159 -0.070 0.158 -0.044
0.722 -0.452 0.186 0.159 -1.516 -0.077 -0.044 0.500
total augmentation occupancy for first ion, spin component: 2
0.567 -0.361 0.016 -0.049 0.010 -0.014 -0.018 -0.010
-0.361 0.297 0.073 0.254 0.075 -0.001 -0.008 -0.003
0.016 0.073 0.165 0.161 0.069 -0.044 -0.001 -0.005
-0.049 0.254 0.161 0.535 0.160 -0.004 -0.050 -0.004
0.010 0.075 0.069 0.160 0.160 -0.005 -0.002 -0.042
-0.014 -0.001 -0.044 -0.004 -0.005 0.015 -0.003 -0.000
-0.018 -0.008 -0.001 -0.050 -0.002 -0.003 0.009 -0.003
-0.010 -0.003 -0.005 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.96051 1763.47493 237.90303 228.37669 -385.28840 -298.75812
Hartree 1716.67837 2178.08721 1078.05887 122.64536 -301.44774 -221.41900
E(xc) -214.42577 -213.38383 -214.23914 0.77373 -0.09908 -0.21897
Local -3350.65094 -4484.21392 -1906.91456 -343.29524 682.35763 515.07253
n-local -85.52446 -84.26922 -94.88478 -1.67479 -3.17885 -1.94781
augment 12.99489 12.18013 16.40335 0.20654 0.65821 0.40873
Kinetic 848.29626 824.34913 878.85876 -7.16836 7.21954 6.75853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7269939 -2.8314161 -3.8703118 -0.1360740 0.2213063 -0.1040917
in kB -0.3640940 -0.3780359 -0.5167438 -0.0181679 0.0295477 -0.0138978
external PRESSURE = -0.4196246 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.113E+03 -.494E+02 -.683E+02 0.112E+03 0.503E+02 0.666E+02 0.292E+00 -.104E+01 0.163E+01 -.973E-04 0.145E-03 0.345E-04
-.507E+02 0.355E+02 0.933E+02 0.495E+02 -.378E+02 -.926E+02 0.121E+01 0.226E+01 -.617E+00 -.611E-04 -.249E-04 0.101E-03
-.126E+03 -.132E+03 0.650E+01 0.127E+03 0.132E+03 -.641E+01 -.752E+00 -.569E+00 0.793E-02 -.526E-04 -.481E-04 0.193E-04
0.786E+02 0.160E+03 -.859E+02 -.833E+02 -.164E+03 0.889E+02 0.480E+01 0.434E+01 -.312E+01 -.133E-03 -.753E-04 0.526E-04
-.528E+02 -.111E+03 0.129E+02 0.539E+02 0.115E+03 -.133E+02 -.116E+01 -.428E+01 0.413E+00 0.108E-03 0.248E-03 -.573E-04
0.114E+03 -.166E+03 -.757E+00 -.117E+03 0.172E+03 0.286E+00 0.277E+01 -.640E+01 0.445E+00 0.107E-03 -.229E-03 0.170E-04
-.710E+01 0.153E+02 0.747E+02 0.662E+01 -.169E+02 -.800E+02 0.478E+00 0.153E+01 0.535E+01 -.365E-05 -.380E-05 -.189E-05
-.391E+02 -.474E+02 0.423E+02 0.416E+02 0.507E+02 -.464E+02 -.239E+01 -.337E+01 0.400E+01 0.515E-05 0.831E-05 -.126E-04
-.274E+02 -.371E+02 -.534E+02 0.279E+02 0.388E+02 0.586E+02 -.492E+00 -.168E+01 -.539E+01 -.115E-04 -.152E-04 -.855E-05
-.199E+02 0.741E+02 -.264E+02 0.224E+02 -.791E+02 0.279E+02 -.245E+01 0.495E+01 -.150E+01 -.515E-05 -.496E-04 0.646E-05
0.299E+02 -.817E+00 -.699E+02 -.318E+02 0.332E+01 0.745E+02 0.196E+01 -.255E+01 -.462E+01 -.157E-04 0.276E-05 0.525E-05
0.592E+02 0.394E+02 0.295E+02 -.636E+02 -.404E+02 -.330E+02 0.440E+01 0.968E+00 0.345E+01 -.258E-04 -.201E-04 -.118E-04
-.595E+02 0.860E+01 0.905E+00 0.643E+02 -.101E+02 -.870E+00 -.484E+01 0.150E+01 -.434E-01 0.243E-04 0.293E-04 -.736E-05
0.545E+01 -.375E+02 0.534E+02 -.609E+01 0.400E+02 -.580E+02 0.637E+00 -.252E+01 0.464E+01 0.106E-04 0.310E-04 -.108E-04
0.347E+01 -.466E+02 -.453E+02 -.393E+01 0.500E+02 0.495E+02 0.440E+00 -.335E+01 -.416E+01 0.848E-05 0.358E-04 0.351E-05
0.783E+02 -.155E+02 0.576E+01 -.840E+02 0.151E+02 -.624E+01 0.567E+01 0.368E+00 0.498E+00 0.324E-04 -.175E-04 -.188E-05
0.381E+01 -.552E+02 -.565E+02 -.266E+01 0.581E+02 0.611E+02 -.117E+01 -.291E+01 -.462E+01 0.906E-05 -.358E-04 -.233E-04
0.609E-01 -.547E+02 0.517E+02 0.190E+01 0.574E+02 -.561E+02 -.196E+01 -.276E+01 0.443E+01 0.691E-06 -.246E-04 0.115E-04
-.177E+03 0.139E+03 0.499E+02 0.204E+03 -.152E+03 -.674E+02 -.276E+02 0.127E+02 0.175E+02 -.819E-05 0.184E-03 -.433E-05
0.132E+03 0.162E+03 -.161E+02 -.155E+03 -.197E+03 0.198E+02 0.233E+02 0.351E+02 -.371E+01 0.913E-05 0.110E-03 -.362E-04
0.146E+03 0.576E+02 -.133E+02 -.164E+03 -.865E+02 0.131E+02 0.176E+02 0.289E+02 0.249E+00 0.825E-04 0.359E-04 0.799E-04
-----------------------------------------------------------------------------------------------
-.207E+02 -.613E+02 -.148E+02 0.568E-13 -.568E-13 -.480E-13 0.207E+02 0.613E+02 0.148E+02 -.171E-04 0.287E-03 0.154E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85365 10.12946 10.63660 0.005935 -0.104678 -0.041014
6.79660 10.98308 9.26562 0.019796 -0.090494 0.090657
7.47854 12.09447 9.57544 -0.050092 0.089574 0.101611
4.96327 7.68125 11.33058 0.122817 0.109239 -0.113878
24.51772 10.18011 9.69774 0.025410 -0.079819 -0.052939
3.72773 11.82055 10.45807 -0.127816 0.098184 -0.025204
6.70033 10.68221 8.21488 -0.001635 -0.087907 0.023105
7.93581 12.73391 8.81765 0.101305 0.003717 -0.036587
7.57154 12.42114 10.61934 0.067237 0.026947 -0.118263
5.43568 6.73248 11.61647 0.021688 0.004798 -0.028572
4.59189 8.19214 12.23334 0.007735 -0.046952 0.004547
4.11297 7.49203 10.65846 0.009937 -0.035329 0.020951
25.59007 9.84877 9.70688 -0.015523 -0.004678 -0.007727
24.39004 10.71497 8.72901 -0.003275 0.006683 0.023044
24.43110 10.88095 10.55596 -0.024760 0.047365 0.035553
2.63572 11.74690 10.36285 -0.003936 0.015589 0.015013
3.96835 12.38988 11.37199 -0.016801 -0.000581 -0.037799
4.12486 12.36118 9.58010 0.003898 -0.044530 0.079927
5.95111 8.48301 10.64242 -0.090234 0.012356 0.032256
23.75608 9.05859 9.81686 0.024524 0.022824 -0.008612
4.24046 10.48901 10.53071 -0.076211 0.057693 0.043930
-----------------------------------------------------------------------------------
total drift: -0.000092 -0.005576 -0.004817
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6697049539 eV
energy without entropy= -111.6512430365 energy(sigma->0) = -111.66355098
d Force = 0.6976215E-02[ 0.438E-02, 0.957E-02] d Energy = 0.7095871E-02-0.120E-03
d Force = 0.5825988E+00[ 0.597E+00, 0.568E+00] d Ewald = 0.5825926E+00 0.614E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007096 1 .order -0.006976 -0.009570 -0.004382
(g-gl).g = 0.246E-01 g.g = 0.238E-01 gl.gl = 0.304E-01
g(Force) = 0.238E-01 g(Stress)= 0.000E+00 ortho = 0.141E-03
gamma = 0.81049
trial = 0.39944
opt step = 0.67307 (harmonic = 0.73688) maximal distance =0.01252336
next E = -111.671244 (d E = -0.00864)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9408880E-03 (-0.5236851E-01)
number of electron 53.9999946 magnetization 1.7471478
augmentation part 2.3848946 magnetization 0.1961903
free energy = -0.111670641329E+03 energy without entropy= -0.111649318538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1604569E-03 (-0.1290665E-02)
number of electron 53.9999946 magnetization 1.7477393
augmentation part 2.3806391 magnetization 0.1591867
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4167
0.4167
free energy = -0.111670480872E+03 energy without entropy= -0.111654625883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5733091E-03 (-0.1066940E-03)
number of electron 53.9999946 magnetization 1.7481208
augmentation part 2.3823985 magnetization 0.1696205
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7226
0.8111 0.6340
free energy = -0.111671054181E+03 energy without entropy= -0.111652928885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4072044E-03 (-0.5296137E-04)
number of electron 53.9999946 magnetization 1.7472599
augmentation part 2.3866586 magnetization 0.2222768
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6220
1.0712 0.3975 0.3975
free energy = -0.111671461385E+03 energy without entropy= -0.111647311524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6947111E-03 (-0.3001667E-04)
number of electron 53.9999946 magnetization 1.7468524
augmentation part 2.3830175 magnetization 0.1785238
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
1.8882 0.8733 0.3786 0.3786
free energy = -0.111670766674E+03 energy without entropy= -0.111651688169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4695635E-03 (-0.1814966E-04)
number of electron 53.9999946 magnetization 1.7467234
augmentation part 2.3827217 magnetization 0.1732175
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9440
1.8631 1.3182 0.7792 0.3797 0.3797
free energy = -0.111671236238E+03 energy without entropy= -0.111652709257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9657519E-04 (-0.3879770E-05)
number of electron 53.9999946 magnetization 1.7462577
augmentation part 2.3831573 magnetization 0.1782089
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
2.1321 2.1321 1.0097 0.6798 0.3781 0.3781
free energy = -0.111671332813E+03 energy without entropy= -0.111652118269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3361415E-04 (-0.3094049E-05)
number of electron 53.9999946 magnetization 1.7463182
augmentation part 2.3829106 magnetization 0.1754912
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9945
2.1106 1.3145 1.3145 0.3775 0.3775 0.8407 0.6262
free energy = -0.111671366427E+03 energy without entropy= -0.111652527145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2070128E-04 (-0.3255679E-05)
number of electron 53.9999946 magnetization 1.7463922
augmentation part 2.3830012 magnetization 0.1764421
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0767
2.2213 1.6241 1.6241 0.3777 0.3777 0.9086 0.8294 0.6507
free energy = -0.111671387128E+03 energy without entropy= -0.111652416562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6781479E-06 (-0.2522592E-05)
number of electron 53.9999946 magnetization 1.7463922
augmentation part 2.3830012 magnetization 0.1764421
free energy = -0.111671386450E+03 energy without entropy= -0.111652349252E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3483 2 -59.1826 3 -59.4537 4 -60.0056 5 -59.2747
6 -60.0666 7 -42.6445 8 -42.6358 9 -42.5941 10 -42.2776
11 -42.3330 12 -42.2302 13 -42.1573 14 -41.5105 15 -41.5167
16 -42.3306 17 -42.3563 18 -42.3117 19 -81.0297 20 -79.7001
21 -81.0757
E-fermi : -4.5659 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 -25.9215 1.00000
2 -25.4000 1.00000
3 -24.4395 1.00000
4 -19.4888 1.00000
5 -17.4438 1.00000
6 -17.1475 1.00000
7 -15.7348 1.00000
8 -14.7410 1.00000
9 -13.3774 1.00000
10 -12.1548 1.00000
11 -12.0869 1.00000
12 -11.4270 1.00000
13 -11.3611 1.00000
14 -11.1141 1.00000
15 -10.8379 1.00000
16 -10.7206 1.00000
17 -10.4132 1.00000
18 -10.3808 1.00000
19 -9.5458 1.00000
20 -9.0837 1.00000
21 -8.2097 1.00000
22 -7.9159 1.00000
23 -7.7864 1.00000
24 -7.4892 1.00000
25 -7.2641 1.00000
26 -6.4590 1.00000
27 -5.4088 1.00000
28 -4.6666 0.87213
29 -2.1471 -0.00000
30 -0.7003 -0.00000
31 -0.5867 -0.00000
32 -0.3635 -0.00000
33 -0.2574 -0.00000
34 -0.1388 -0.00000
35 -0.1252 -0.00000
36 0.1114 -0.00000
37 0.1420 -0.00000
38 0.1933 -0.00000
39 0.2558 -0.00000
40 0.2986 -0.00000
41 0.3147 -0.00000
42 0.3472 -0.00000
43 0.3927 -0.00000
44 0.4301 -0.00000
45 0.4421 -0.00000
46 0.4934 -0.00000
47 0.5128 -0.00000
48 0.5440 -0.00000
49 0.5545 -0.00000
50 0.5925 -0.00000
51 0.6059 -0.00000
52 0.6321 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8302 1.00000
2 -25.3098 1.00000
3 -23.5432 1.00000
4 -19.4472 1.00000
5 -17.4162 1.00000
6 -17.1276 1.00000
7 -15.4086 1.00000
8 -14.6723 1.00000
9 -13.2633 1.00000
10 -12.1040 1.00000
11 -12.0178 1.00000
12 -11.3781 1.00000
13 -11.3253 1.00000
14 -11.0771 1.00000
15 -10.8230 1.00000
16 -10.3604 1.00000
17 -10.2863 1.00000
18 -10.0699 1.00000
19 -9.1148 1.00000
20 -8.9297 1.00000
21 -8.0511 1.00000
22 -7.8121 1.00000
23 -7.6907 1.00000
24 -7.4361 1.00000
25 -7.1695 1.00000
26 -5.0014 1.00432
27 -4.4635 0.12355
28 -3.1238 -0.00000
29 -2.0906 -0.00000
30 -0.6043 -0.00000
31 -0.4681 -0.00000
32 -0.2573 -0.00000
33 -0.1521 -0.00000
34 -0.0526 -0.00000
35 0.0630 -0.00000
36 0.2072 -0.00000
37 0.2602 -0.00000
38 0.3173 -0.00000
39 0.3458 -0.00000
40 0.3949 -0.00000
41 0.4451 -0.00000
42 0.4653 -0.00000
43 0.5051 -0.00000
44 0.5249 -0.00000
45 0.5515 -0.00000
46 0.6047 -0.00000
47 0.6318 -0.00000
48 0.6425 -0.00000
49 0.6502 -0.00000
50 0.6861 -0.00000
51 0.7018 -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
19.734 27.541 -0.002 0.010 0.001 -0.003 0.019 0.001
27.541 38.440 -0.002 0.014 0.001 -0.005 0.026 0.001
-0.002 -0.002 4.378 0.003 -0.000 8.167 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.167 0.005
0.001 0.001 -0.000 0.002 4.377 -0.000 0.005 8.166
-0.003 -0.005 8.167 0.005 -0.000 15.247 0.009 -0.000
0.019 0.026 0.005 8.167 0.005 0.009 15.247 0.008
0.001 0.001 -0.000 0.005 8.166 -0.000 0.008 15.244
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.009 -0.008 -0.007 -0.018 -0.015 -0.013
27.458 38.325 -0.013 -0.012 -0.010 -0.025 -0.021 -0.018
-0.009 -0.013 4.356 -0.002 -0.002 8.126 -0.004 -0.004
-0.008 -0.012 -0.002 4.347 -0.002 -0.004 8.111 -0.005
-0.007 -0.010 -0.002 -0.002 4.355 -0.004 -0.005 8.125
-0.018 -0.025 8.126 -0.004 -0.004 15.171 -0.008 -0.007
-0.015 -0.021 -0.004 8.111 -0.005 -0.008 15.143 -0.008
-0.013 -0.018 -0.004 -0.005 8.125 -0.007 -0.008 15.169
total augmentation occupancy for first ion, spin component: 1
9.186 -4.584 -1.596 -1.357 -1.812 0.626 0.418 0.713
-4.584 2.589 1.124 0.830 1.253 -0.398 -0.204 -0.447
-1.596 1.124 5.164 -0.675 -0.371 -1.640 0.230 0.185
-1.357 0.830 -0.675 2.644 -0.502 0.229 -0.600 0.167
-1.812 1.253 -0.371 -0.502 4.878 0.184 0.167 -1.521
0.626 -0.398 -1.640 0.229 0.184 0.549 -0.070 -0.076
0.418 -0.204 0.230 -0.600 0.167 -0.070 0.159 -0.047
0.713 -0.447 0.185 0.167 -1.521 -0.076 -0.047 0.502
total augmentation occupancy for first ion, spin component: 2
0.568 -0.361 0.017 -0.049 0.011 -0.014 -0.018 -0.011
-0.361 0.297 0.072 0.253 0.074 -0.001 -0.008 -0.003
0.017 0.072 0.165 0.160 0.069 -0.044 -0.001 -0.005
-0.049 0.253 0.160 0.534 0.159 -0.004 -0.050 -0.004
0.011 0.074 0.069 0.159 0.159 -0.005 -0.001 -0.042
-0.014 -0.001 -0.044 -0.004 -0.005 0.015 -0.003 -0.000
-0.018 -0.008 -0.001 -0.050 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.005 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.56296 1764.10430 237.25547 227.83677 -384.20672 -300.25749
Hartree 1716.97257 2178.38899 1077.01512 122.27370 -300.68158 -222.19147
E(xc) -214.44216 -213.40133 -214.25614 0.77155 -0.09360 -0.22235
Local -3350.75581 -4485.21427 -1904.97968 -342.38565 680.49040 517.42396
n-local -85.51919 -84.18717 -94.92616 -1.64304 -3.25019 -1.95701
augment 12.99905 12.17629 16.39646 0.19931 0.67348 0.39434
Kinetic 848.39897 824.32308 879.02739 -7.22396 7.35026 6.71615
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8394643 -2.8659654 -3.5234021 -0.1713211 0.2820589 -0.0938502
in kB -0.3791104 -0.3826487 -0.4704262 -0.0228739 0.0376590 -0.0125304
external PRESSURE = -0.4107285 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.112E+03 -.498E+02 -.678E+02 0.112E+03 0.507E+02 0.661E+02 0.204E+00 -.944E+00 0.171E+01 0.114E-02 -.112E-02 -.192E-02
-.505E+02 0.350E+02 0.930E+02 0.494E+02 -.373E+02 -.922E+02 0.125E+01 0.230E+01 -.617E+00 0.136E-02 -.104E-02 0.195E-03
-.126E+03 -.131E+03 0.666E+01 0.127E+03 0.132E+03 -.661E+01 -.758E+00 -.587E+00 -.512E-01 0.208E-02 -.507E-03 0.257E-03
0.776E+02 0.160E+03 -.856E+02 -.822E+02 -.164E+03 0.886E+02 0.479E+01 0.436E+01 -.315E+01 -.106E-02 -.331E-02 0.155E-03
-.524E+02 -.111E+03 0.126E+02 0.536E+02 0.115E+03 -.130E+02 -.112E+01 -.430E+01 0.402E+00 -.560E-04 0.189E-02 0.386E-02
0.114E+03 -.165E+03 -.717E+00 -.117E+03 0.172E+03 0.238E+00 0.277E+01 -.640E+01 0.428E+00 -.628E-03 0.839E-03 -.169E-03
-.738E+01 0.153E+02 0.749E+02 0.692E+01 -.170E+02 -.803E+02 0.447E+00 0.154E+01 0.539E+01 0.209E-03 -.205E-03 0.155E-03
-.393E+02 -.471E+02 0.425E+02 0.419E+02 0.504E+02 -.466E+02 -.242E+01 -.334E+01 0.402E+01 0.248E-03 -.167E-03 0.304E-03
-.274E+02 -.374E+02 -.534E+02 0.279E+02 0.392E+02 0.588E+02 -.499E+00 -.172E+01 -.544E+01 0.322E-03 -.138E-03 -.657E-03
-.200E+02 0.740E+02 -.263E+02 0.225E+02 -.789E+02 0.277E+02 -.245E+01 0.495E+01 -.149E+01 -.141E-03 -.677E-03 0.755E-04
0.298E+02 -.769E+00 -.699E+02 -.317E+02 0.328E+01 0.745E+02 0.196E+01 -.256E+01 -.463E+01 -.145E-03 -.544E-03 0.148E-03
0.591E+02 0.394E+02 0.295E+02 -.635E+02 -.404E+02 -.329E+02 0.440E+01 0.972E+00 0.345E+01 -.111E-03 -.555E-03 -.152E-03
-.594E+02 0.863E+01 0.918E+00 0.642E+02 -.101E+02 -.887E+00 -.483E+01 0.151E+01 -.410E-01 0.263E-03 0.175E-03 -.997E-04
0.541E+01 -.375E+02 0.534E+02 -.606E+01 0.400E+02 -.581E+02 0.632E+00 -.253E+01 0.467E+01 0.211E-03 0.434E-03 -.543E-04
0.345E+01 -.466E+02 -.453E+02 -.392E+01 0.500E+02 0.496E+02 0.436E+00 -.335E+01 -.417E+01 -.265E-03 0.311E-03 0.203E-03
0.783E+02 -.155E+02 0.591E+01 -.839E+02 0.151E+02 -.640E+01 0.567E+01 0.367E+00 0.513E+00 0.377E-03 0.195E-03 -.640E-04
0.371E+01 -.553E+02 -.564E+02 -.255E+01 0.583E+02 0.610E+02 -.118E+01 -.293E+01 -.463E+01 -.186E-03 0.106E-03 -.498E-03
-.547E-01 -.546E+02 0.518E+02 0.204E+01 0.573E+02 -.562E+02 -.197E+01 -.276E+01 0.444E+01 -.138E-03 0.161E-03 0.107E-03
-.176E+03 0.139E+03 0.499E+02 0.203E+03 -.152E+03 -.673E+02 -.275E+02 0.128E+02 0.175E+02 0.186E-02 0.599E-02 -.634E-02
0.132E+03 0.162E+03 -.160E+02 -.155E+03 -.197E+03 0.196E+02 0.232E+02 0.351E+02 -.366E+01 0.106E-02 -.529E-03 0.272E-03
0.147E+03 0.574E+02 -.143E+02 -.165E+03 -.862E+02 0.143E+02 0.177E+02 0.289E+02 0.191E-01 -.263E-02 -.157E-02 0.258E-02
-----------------------------------------------------------------------------------------------
-.208E+02 -.613E+02 -.146E+02 0.284E-13 -.156E-12 0.195E-13 0.208E+02 0.613E+02 0.146E+02 0.378E-02 -.265E-03 -.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85082 10.13053 10.63357 -0.036240 -0.059501 0.030336
6.79505 10.98202 9.26864 0.080711 0.004642 0.118355
7.47940 12.09354 9.57657 -0.082047 0.017598 -0.004485
4.96451 7.67980 11.33026 0.170192 0.144984 -0.160090
24.51699 10.18127 9.69782 0.056120 -0.156067 -0.020717
3.72466 11.82286 10.45983 -0.120039 0.028666 -0.050418
6.70534 10.68193 8.21997 -0.017683 -0.121815 -0.061386
7.93977 12.72628 8.81584 0.109444 0.016571 -0.047273
7.57216 12.42501 10.61508 0.070001 0.053732 -0.004073
5.43848 6.73047 11.61437 0.025747 0.037185 -0.036858
4.59356 8.19079 12.23284 0.012205 -0.048495 0.007552
4.11410 7.49005 10.65840 0.015299 -0.031866 0.021698
25.58988 9.84841 9.70641 -0.035905 0.007365 -0.009064
24.39069 10.71453 8.72977 -0.014035 0.026497 -0.009442
24.43108 10.88141 10.55601 -0.033570 0.055338 0.041633
2.63288 11.74946 10.36211 -0.001706 0.016115 0.024453
3.96637 12.39311 11.37124 -0.016770 0.010042 0.001319
4.12340 12.36129 9.58219 0.012089 -0.040144 0.057673
5.95132 8.48708 10.63913 -0.146451 -0.128493 0.079833
23.75659 9.05749 9.81596 0.034168 0.056839 -0.011219
4.23646 10.48879 10.53495 -0.081531 0.110809 0.032172
-----------------------------------------------------------------------------------
total drift: 0.000353 0.004038 -0.009165
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6713864500 eV
energy without entropy= -111.6523492518 energy(sigma->0) = -111.66504072
d Force = 0.1789577E-02[ 0.577E-03, 0.300E-02] d Energy = 0.1681496E-02 0.108E-03
d Force = 0.4157788E+00[ 0.423E+00, 0.409E+00] d Ewald = 0.4157768E+00 0.196E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3620243E-02 (-0.6654802E-01)
number of electron 53.9999957 magnetization 1.7431136
augmentation part 2.3880543 magnetization 0.2151868
free energy = -0.111675007372E+03 energy without entropy= -0.111651368819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1765267E-02 (-0.1979514E-02)
number of electron 53.9999958 magnetization 1.7445286
augmentation part 2.3795437 magnetization 0.1177202
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2996
0.2996
free energy = -0.111673242105E+03 energy without entropy= -0.111664228012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1098154E-02 (-0.2927904E-03)
number of electron 53.9999958 magnetization 1.7458248
augmentation part 2.3827027 magnetization 0.1441529
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5304
0.5304 0.5304
free energy = -0.111674340259E+03 energy without entropy= -0.111659516548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1077547E-02 (-0.1519162E-03)
number of electron 53.9999957 magnetization 1.7444302
augmentation part 2.3904299 magnetization 0.2388936
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6029
1.0494 0.3796 0.3796
free energy = -0.111675417806E+03 energy without entropy= -0.111649395330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4619211E-03 (-0.6944355E-04)
number of electron 53.9999957 magnetization 1.7442971
augmentation part 2.3847427 magnetization 0.1707999
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8688
1.8579 0.8814 0.3681 0.3681
free energy = -0.111674955885E+03 energy without entropy= -0.111656748159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8348994E-03 (-0.1715867E-04)
number of electron 53.9999957 magnetization 1.7440704
augmentation part 2.3853795 magnetization 0.1763126
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
2.2183 0.9417 0.7723 0.3688 0.3688
free energy = -0.111675790784E+03 energy without entropy= -0.111656785899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6821024E-04 (-0.4352198E-05)
number of electron 53.9999957 magnetization 1.7437805
augmentation part 2.3857487 magnetization 0.1803111
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9536
2.3399 0.3676 0.3676 0.9780 0.9780 0.6905
free energy = -0.111675858994E+03 energy without entropy= -0.111656301147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2756662E-04 (-0.1633116E-05)
number of electron 53.9999957 magnetization 1.7437394
augmentation part 2.3853351 magnetization 0.1755099
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8757
2.2764 0.3675 0.3675 0.8613 0.8613 0.7220 0.6742
free energy = -0.111675886561E+03 energy without entropy= -0.111656956858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1815144E-04 (-0.1191068E-05)
number of electron 53.9999957 magnetization 1.7437418
augmentation part 2.3854139 magnetization 0.1763656
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8119
2.2677 0.8246 0.8246 0.6764 0.3675 0.3675 0.5834 0.5834
free energy = -0.111675904712E+03 energy without entropy= -0.111656853600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1806956E-05 (-0.8142568E-07)
number of electron 53.9999957 magnetization 1.7437418
augmentation part 2.3854139 magnetization 0.1763656
free energy = -0.111675902905E+03 energy without entropy= -0.111656826248E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3626 2 -59.1957 3 -59.4665 4 -60.0051 5 -59.2680
6 -60.0644 7 -42.6337 8 -42.6274 9 -42.6251 10 -42.2498
11 -42.3038 12 -42.2113 13 -42.1664 14 -41.4830 15 -41.4804
16 -42.3614 17 -42.3553 18 -42.3342 19 -81.0595 20 -79.6922
21 -81.0743
E-fermi : -4.5590 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 -25.9431 1.00000
2 -25.4381 1.00000
3 -24.4546 1.00000
4 -19.5106 1.00000
5 -17.4506 1.00000
6 -17.1462 1.00000
7 -15.7168 1.00000
8 -14.7557 1.00000
9 -13.3918 1.00000
10 -12.1834 1.00000
11 -12.0930 1.00000
12 -11.4337 1.00000
13 -11.3736 1.00000
14 -11.1244 1.00000
15 -10.8469 1.00000
16 -10.7255 1.00000
17 -10.4371 1.00000
18 -10.3605 1.00000
19 -9.5453 1.00000
20 -9.0958 1.00000
21 -8.1989 1.00000
22 -7.9133 1.00000
23 -7.8054 1.00000
24 -7.5023 1.00000
25 -7.2659 1.00000
26 -6.4455 1.00000
27 -5.3937 1.00000
28 -4.6592 0.87067
29 -2.1599 -0.00000
30 -0.6992 -0.00000
31 -0.5774 -0.00000
32 -0.3658 -0.00000
33 -0.2487 -0.00000
34 -0.1280 -0.00000
35 -0.1089 -0.00000
36 0.0971 -0.00000
37 0.1402 -0.00000
38 0.1940 -0.00000
39 0.2477 -0.00000
40 0.2882 -0.00000
41 0.3186 -0.00000
42 0.3460 -0.00000
43 0.4047 -0.00000
44 0.4291 -0.00000
45 0.4433 -0.00000
46 0.4814 -0.00000
47 0.5050 -0.00000
48 0.5365 -0.00000
49 0.5513 -0.00000
50 0.5798 -0.00000
51 0.5829 -0.00000
52 0.6192 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8524 1.00000
2 -25.3483 1.00000
3 -23.5620 1.00000
4 -19.4692 1.00000
5 -17.4225 1.00000
6 -17.1261 1.00000
7 -15.3902 1.00000
8 -14.6870 1.00000
9 -13.2789 1.00000
10 -12.1332 1.00000
11 -12.0239 1.00000
12 -11.3871 1.00000
13 -11.3349 1.00000
14 -11.0868 1.00000
15 -10.8317 1.00000
16 -10.3840 1.00000
17 -10.2651 1.00000
18 -10.0745 1.00000
19 -9.1147 1.00000
20 -8.9429 1.00000
21 -8.0415 1.00000
22 -7.8111 1.00000
23 -7.7112 1.00000
24 -7.4483 1.00000
25 -7.1713 1.00000
26 -4.9888 1.00480
27 -4.4570 0.12454
28 -3.1165 -0.00000
29 -2.1030 -0.00000
30 -0.6067 -0.00000
31 -0.4622 -0.00000
32 -0.2670 -0.00000
33 -0.1472 -0.00000
34 -0.0478 -0.00000
35 0.0686 -0.00000
36 0.2084 -0.00000
37 0.2675 -0.00000
38 0.3238 -0.00000
39 0.3499 -0.00000
40 0.3992 -0.00000
41 0.4407 -0.00000
42 0.4573 -0.00000
43 0.5047 -0.00000
44 0.5311 -0.00000
45 0.5606 -0.00000
46 0.6111 -0.00000
47 0.6315 -0.00000
48 0.6471 -0.00000
49 0.6561 -0.00000
50 0.6910 -0.00000
51 0.7056 -0.00000
52 0.7382 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.736 27.543 -0.002 0.010 0.001 -0.004 0.018 0.001
27.543 38.443 -0.003 0.014 0.001 -0.006 0.025 0.001
-0.002 -0.003 4.378 0.003 -0.000 8.168 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.168 0.005
0.001 0.001 -0.000 0.002 4.377 -0.000 0.005 8.166
-0.004 -0.006 8.168 0.005 -0.000 15.248 0.009 -0.000
0.018 0.025 0.005 8.168 0.005 0.009 15.249 0.008
0.001 0.001 -0.000 0.005 8.166 -0.000 0.008 15.245
pseudopotential strength for first ion, spin component: 2
19.677 27.461 -0.010 -0.009 -0.007 -0.018 -0.016 -0.013
27.461 38.329 -0.013 -0.012 -0.010 -0.025 -0.022 -0.018
-0.010 -0.013 4.356 -0.002 -0.002 8.127 -0.004 -0.004
-0.009 -0.012 -0.002 4.347 -0.003 -0.004 8.111 -0.005
-0.007 -0.010 -0.002 -0.003 4.355 -0.004 -0.005 8.125
-0.018 -0.025 8.127 -0.004 -0.004 15.172 -0.008 -0.007
-0.016 -0.022 -0.004 8.111 -0.005 -0.008 15.144 -0.008
-0.013 -0.018 -0.004 -0.005 8.125 -0.007 -0.008 15.169
total augmentation occupancy for first ion, spin component: 1
9.190 -4.586 -1.601 -1.355 -1.773 0.628 0.416 0.698
-4.586 2.588 1.128 0.828 1.230 -0.400 -0.202 -0.438
-1.601 1.128 5.182 -0.679 -0.363 -1.646 0.231 0.183
-1.355 0.828 -0.679 2.645 -0.521 0.230 -0.600 0.173
-1.773 1.230 -0.363 -0.521 4.863 0.182 0.173 -1.516
0.628 -0.400 -1.646 0.230 0.182 0.551 -0.071 -0.076
0.416 -0.202 0.231 -0.600 0.173 -0.071 0.159 -0.049
0.698 -0.438 0.183 0.173 -1.516 -0.076 -0.049 0.499
total augmentation occupancy for first ion, spin component: 2
0.569 -0.362 0.016 -0.050 0.012 -0.014 -0.018 -0.011
-0.362 0.298 0.072 0.253 0.073 -0.001 -0.008 -0.003
0.016 0.072 0.164 0.159 0.068 -0.044 -0.001 -0.005
-0.050 0.253 0.159 0.534 0.158 -0.004 -0.049 -0.004
0.012 0.073 0.068 0.158 0.158 -0.005 -0.001 -0.042
-0.014 -0.001 -0.044 -0.004 -0.005 0.015 -0.003 -0.000
-0.018 -0.008 -0.001 -0.049 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.005 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.00336 1766.07519 235.27916 228.86044 -384.41818 -302.15993
Hartree 1717.77390 2179.33720 1076.27954 121.82971 -300.12305 -222.51438
E(xc) -214.47187 -213.43545 -214.29521 0.77646 -0.09530 -0.22523
Local -3352.84281 -4487.97212 -1902.49950 -342.63046 679.99617 519.36220
n-local -85.65108 -84.21832 -94.98984 -1.65450 -3.24915 -1.99538
augment 13.01466 12.17976 16.40785 0.19761 0.67340 0.41161
Kinetic 848.54179 824.38825 879.42014 -7.31401 7.36880 6.96658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6878981 -2.7013516 -3.4537046 0.0652682 0.1526994 -0.1545313
in kB -0.3588741 -0.3606704 -0.4611206 0.0087143 0.0203876 -0.0206322
external PRESSURE = -0.3935550 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.111E+03 -.499E+02 -.671E+02 0.111E+03 0.508E+02 0.655E+02 0.454E-01 -.959E+00 0.171E+01 0.387E-02 0.177E-03 -.294E-02
-.506E+02 0.351E+02 0.925E+02 0.494E+02 -.374E+02 -.919E+02 0.121E+01 0.229E+01 -.690E+00 0.329E-02 -.990E-03 0.137E-02
-.126E+03 -.132E+03 0.703E+01 0.127E+03 0.132E+03 -.703E+01 -.700E+00 -.582E+00 -.956E-01 0.232E-02 -.145E-02 0.968E-03
0.779E+02 0.161E+03 -.861E+02 -.826E+02 -.165E+03 0.893E+02 0.476E+01 0.434E+01 -.313E+01 0.511E-02 0.108E-02 -.461E-02
-.527E+02 -.111E+03 0.124E+02 0.539E+02 0.116E+03 -.129E+02 -.116E+01 -.423E+01 0.433E+00 0.523E-03 -.271E-02 -.555E-02
0.114E+03 -.165E+03 -.443E+00 -.117E+03 0.172E+03 -.902E-02 0.285E+01 -.640E+01 0.476E+00 0.544E-03 0.900E-03 -.221E-02
-.757E+01 0.154E+02 0.747E+02 0.713E+01 -.170E+02 -.801E+02 0.425E+00 0.153E+01 0.535E+01 0.585E-03 -.342E-03 0.106E-03
-.396E+02 -.467E+02 0.426E+02 0.421E+02 0.499E+02 -.466E+02 -.244E+01 -.328E+01 0.401E+01 0.439E-03 -.289E-03 0.254E-03
-.275E+02 -.377E+02 -.533E+02 0.280E+02 0.395E+02 0.589E+02 -.523E+00 -.177E+01 -.546E+01 0.375E-03 -.377E-03 -.643E-03
-.199E+02 0.740E+02 -.263E+02 0.224E+02 -.789E+02 0.277E+02 -.241E+01 0.493E+01 -.148E+01 0.900E-03 0.189E-03 -.781E-03
0.298E+02 -.495E+00 -.699E+02 -.317E+02 0.294E+01 0.745E+02 0.196E+01 -.251E+01 -.461E+01 0.851E-03 0.178E-03 -.643E-03
0.592E+02 0.396E+02 0.293E+02 -.636E+02 -.406E+02 -.327E+02 0.440E+01 0.994E+00 0.341E+01 0.916E-03 0.193E-03 -.906E-03
-.595E+02 0.858E+01 0.926E+00 0.644E+02 -.101E+02 -.888E+00 -.486E+01 0.151E+01 -.392E-01 0.592E-05 -.343E-03 -.191E-03
0.543E+01 -.376E+02 0.534E+02 -.607E+01 0.401E+02 -.580E+02 0.634E+00 -.253E+01 0.465E+01 -.218E-03 -.348E-03 -.471E-03
0.351E+01 -.466E+02 -.452E+02 -.397E+01 0.499E+02 0.493E+02 0.439E+00 -.333E+01 -.411E+01 0.235E-03 -.787E-04 -.124E-03
0.784E+02 -.155E+02 0.599E+01 -.842E+02 0.151E+02 -.649E+01 0.571E+01 0.373E+00 0.520E+00 0.863E-03 0.327E-03 -.414E-03
0.355E+01 -.554E+02 -.563E+02 -.238E+01 0.583E+02 0.610E+02 -.121E+01 -.293E+01 -.463E+01 0.179E-03 0.115E-03 -.948E-03
-.338E+00 -.546E+02 0.519E+02 0.237E+01 0.573E+02 -.563E+02 -.201E+01 -.277E+01 0.446E+01 0.180E-03 -.688E-04 0.503E-04
-.176E+03 0.138E+03 0.507E+02 0.204E+03 -.151E+03 -.683E+02 -.277E+02 0.125E+02 0.176E+02 0.989E-03 0.215E-03 -.501E-02
0.132E+03 0.162E+03 -.160E+02 -.155E+03 -.197E+03 0.196E+02 0.233E+02 0.352E+02 -.367E+01 0.176E-02 -.126E-02 -.142E-02
0.147E+03 0.573E+02 -.153E+02 -.164E+03 -.861E+02 0.156E+02 0.177E+02 0.288E+02 -.256E+00 -.139E-02 0.434E-02 -.105E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.612E+02 -.144E+02 0.284E-13 0.284E-13 -.551E-13 0.205E+02 0.612E+02 0.144E+02 0.223E-01 -.539E-03 -.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84769 10.13011 10.63174 -0.106304 -0.019102 0.100750
6.79555 10.98124 9.27373 0.040840 -0.055151 -0.034537
7.47832 12.09316 9.57740 0.010273 0.086342 -0.093327
4.96926 7.68178 11.32648 0.026550 0.001266 -0.025315
24.51762 10.17880 9.69743 0.017554 0.006578 0.021280
3.71949 11.82540 10.46018 -0.009649 -0.001492 0.021363
6.70909 10.67903 8.22283 -0.012705 -0.106851 0.010169
7.94544 12.72036 8.81331 0.068481 -0.018569 -0.007153
7.57420 12.42938 10.61147 0.061095 0.074091 0.076241
5.44136 6.72962 11.61183 0.019281 0.085968 -0.054891
4.59521 8.18861 12.23260 0.036054 -0.061669 -0.035846
4.11537 7.48771 10.65883 0.031051 -0.020413 0.021583
25.58893 9.84827 9.70582 0.022869 -0.008463 -0.001379
24.39092 10.71474 8.73018 -0.010443 0.019071 -0.007545
24.43034 10.88301 10.55696 -0.016369 -0.013556 -0.022161
2.63050 11.75193 10.36205 -0.081734 0.017513 0.016431
3.96437 12.39599 11.37065 -0.037571 0.014297 0.003268
4.12246 12.36049 9.58518 0.017905 -0.006487 -0.003899
5.94828 8.48762 10.63816 -0.047144 -0.057081 -0.004212
23.75776 9.05782 9.81498 -0.009065 -0.012907 0.000904
4.23137 10.49105 10.53916 -0.020969 0.076614 0.018275
-----------------------------------------------------------------------------------
total drift: 0.004693 0.002531 -0.003716
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6759029055 eV
energy without entropy= -111.6568262477 energy(sigma->0) = -111.66954402
d Force = 0.4543214E-02[ 0.232E-02, 0.677E-02] d Energy = 0.4516455E-02 0.268E-04
d Force =-0.1435017E+01[-0.143E+01,-0.144E+01] d Ewald =-0.1435003E+01-0.142E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004516 1 .order -0.004543 -0.006766 -0.002321
(g-gl).g = 0.118E-01 g.g = 0.138E-01 gl.gl = 0.238E-01
g(Force) = 0.138E-01 g(Stress)= 0.000E+00 ortho = 0.211E-02
gamma = 0.49689
trial = 0.45416
opt step = 0.69128 (harmonic = 0.69128) maximal distance =0.00861939
next E = -111.676535 (d E = -0.00515)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3368833E-03 (-0.1814712E-01)
number of electron 53.9999964 magnetization 1.7419625
augmentation part 2.3880434 magnetization 0.1964184
free energy = -0.111676241596E+03 energy without entropy= -0.111654720640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5495566E-03 (-0.5465004E-03)
number of electron 53.9999964 magnetization 1.7426929
augmentation part 2.3835198 magnetization 0.1447180
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2992
0.2992
free energy = -0.111675692039E+03 energy without entropy= -0.111661677012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2816084E-03 (-0.8164898E-04)
number of electron 53.9999964 magnetization 1.7432398
augmentation part 2.3853298 magnetization 0.1602814
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5335
0.5335 0.5335
free energy = -0.111675973647E+03 energy without entropy= -0.111658946030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3668704E-03 (-0.4220528E-04)
number of electron 53.9999964 magnetization 1.7425174
augmentation part 2.3889841 magnetization 0.2050995
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5788
0.9527 0.3919 0.3919
free energy = -0.111676340518E+03 energy without entropy= -0.111653909773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9945382E-04 (-0.1847522E-04)
number of electron 53.9999964 magnetization 1.7423998
augmentation part 2.3862115 magnetization 0.1717547
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7559
1.1379 1.1379 0.3739 0.3739
free energy = -0.111676241064E+03 energy without entropy= -0.111657775139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2151289E-03 (-0.9804301E-05)
number of electron 53.9999964 magnetization 1.7422050
augmentation part 2.3865276 magnetization 0.1744421
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9359
1.5759 1.5759 0.7776 0.3752 0.3752
free energy = -0.111676456193E+03 energy without entropy= -0.111657588608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3264191E-04 (-0.3916235E-05)
number of electron 53.9999964 magnetization 1.7417570
augmentation part 2.3867547 magnetization 0.1767575
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
2.0872 2.0872 0.3746 0.3746 0.9283 0.7429
free energy = -0.111676488835E+03 energy without entropy= -0.111657270670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2058069E-04 (-0.2544964E-05)
number of electron 53.9999964 magnetization 1.7418366
augmentation part 2.3863835 magnetization 0.1724066
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9824
1.6540 1.4509 1.4509 0.3739 0.3739 0.9320 0.6411
free energy = -0.111676509416E+03 energy without entropy= -0.111657883342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2788051E-04 (-0.3678535E-05)
number of electron 53.9999964 magnetization 1.7418917
augmentation part 2.3866377 magnetization 0.1752984
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
2.0693 1.5946 1.5946 0.3740 0.3740 0.8831 0.8831 0.6837
free energy = -0.111676537296E+03 energy without entropy= -0.111657520922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 10) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3967998E-05 (-0.2292018E-05)
number of electron 53.9999964 magnetization 1.7418917
augmentation part 2.3866377 magnetization 0.1752984
free energy = -0.111676541264E+03 energy without entropy= -0.111657405968E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3704 2 -59.2032 3 -59.4740 4 -60.0050 5 -59.2648
6 -60.0635 7 -42.6291 8 -42.6241 9 -42.6426 10 -42.2349
11 -42.2877 12 -42.2009 13 -42.1719 14 -41.4823 15 -41.4479
16 -42.3780 17 -42.3548 18 -42.3462 19 -81.0762 20 -79.6890
21 -81.0731
E-fermi : -4.5559 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 -25.9570 1.00000
2 -25.4563 1.00000
3 -24.4633 1.00000
4 -19.5228 1.00000
5 -17.4543 1.00000
6 -17.1455 1.00000
7 -15.7078 1.00000
8 -14.7642 1.00000
9 -13.4000 1.00000
10 -12.1986 1.00000
11 -12.0968 1.00000
12 -11.4376 1.00000
13 -11.3804 1.00000
14 -11.1297 1.00000
15 -10.8518 1.00000
16 -10.7288 1.00000
17 -10.4504 1.00000
18 -10.3499 1.00000
19 -9.5456 1.00000
20 -9.1025 1.00000
21 -8.1933 1.00000
22 -7.9119 1.00000
23 -7.8159 1.00000
24 -7.5097 1.00000
25 -7.2668 1.00000
26 -6.4392 1.00000
27 -5.3863 1.00000
28 -4.6557 0.86969
29 -2.1675 -0.00000
30 -0.6991 -0.00000
31 -0.5747 -0.00000
32 -0.3674 -0.00000
33 -0.2457 -0.00000
34 -0.1247 -0.00000
35 -0.1009 -0.00000
36 0.0971 -0.00000
37 0.1443 -0.00000
38 0.1964 -0.00000
39 0.2486 -0.00000
40 0.2912 -0.00000
41 0.3203 -0.00000
42 0.3503 -0.00000
43 0.4099 -0.00000
44 0.4334 -0.00000
45 0.4471 -0.00000
46 0.4891 -0.00000
47 0.5099 -0.00000
48 0.5382 -0.00000
49 0.5553 -0.00000
50 0.5806 -0.00000
51 0.5841 -0.00000
52 0.6216 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8668 1.00000
2 -25.3666 1.00000
3 -23.5727 1.00000
4 -19.4817 1.00000
5 -17.4261 1.00000
6 -17.1252 1.00000
7 -15.3808 1.00000
8 -14.6955 1.00000
9 -13.2876 1.00000
10 -12.1486 1.00000
11 -12.0277 1.00000
12 -11.3925 1.00000
13 -11.3398 1.00000
14 -11.0918 1.00000
15 -10.8366 1.00000
16 -10.3971 1.00000
17 -10.2544 1.00000
18 -10.0771 1.00000
19 -9.1152 1.00000
20 -8.9501 1.00000
21 -8.0366 1.00000
22 -7.8108 1.00000
23 -7.7223 1.00000
24 -7.4551 1.00000
25 -7.1723 1.00000
26 -4.9827 1.00506
27 -4.4542 0.12525
28 -3.1134 -0.00000
29 -2.1105 -0.00000
30 -0.6092 -0.00000
31 -0.4642 -0.00000
32 -0.2729 -0.00000
33 -0.1506 -0.00000
34 -0.0533 -0.00000
35 0.0663 -0.00000
36 0.2021 -0.00000
37 0.2622 -0.00000
38 0.3215 -0.00000
39 0.3457 -0.00000
40 0.3981 -0.00000
41 0.4305 -0.00000
42 0.4533 -0.00000
43 0.4977 -0.00000
44 0.5152 -0.00000
45 0.5547 -0.00000
46 0.6018 -0.00000
47 0.6253 -0.00000
48 0.6425 -0.00000
49 0.6509 -0.00000
50 0.6834 -0.00000
51 0.6970 -0.00000
52 0.7331 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.010 0.001 -0.004 0.018 0.001
27.545 38.445 -0.003 0.013 0.001 -0.006 0.025 0.001
-0.002 -0.003 4.378 0.003 -0.000 8.168 0.005 -0.000
0.010 0.013 0.003 4.378 0.002 0.005 8.168 0.004
0.001 0.001 -0.000 0.002 4.377 -0.000 0.004 8.166
-0.004 -0.006 8.168 0.005 -0.000 15.249 0.009 -0.000
0.018 0.025 0.005 8.168 0.004 0.009 15.249 0.008
0.001 0.001 -0.000 0.004 8.166 -0.000 0.008 15.245
pseudopotential strength for first ion, spin component: 2
19.678 27.462 -0.010 -0.009 -0.007 -0.018 -0.016 -0.013
27.462 38.331 -0.014 -0.012 -0.010 -0.026 -0.023 -0.018
-0.010 -0.014 4.356 -0.002 -0.002 8.128 -0.004 -0.004
-0.009 -0.012 -0.002 4.348 -0.003 -0.004 8.112 -0.005
-0.007 -0.010 -0.002 -0.003 4.355 -0.004 -0.005 8.126
-0.018 -0.026 8.128 -0.004 -0.004 15.173 -0.008 -0.007
-0.016 -0.023 -0.004 8.112 -0.005 -0.008 15.144 -0.008
-0.013 -0.018 -0.004 -0.005 8.126 -0.007 -0.008 15.170
total augmentation occupancy for first ion, spin component: 1
9.192 -4.587 -1.604 -1.354 -1.753 0.629 0.415 0.690
-4.587 2.588 1.131 0.827 1.218 -0.401 -0.201 -0.434
-1.604 1.131 5.190 -0.681 -0.359 -1.650 0.231 0.181
-1.354 0.827 -0.681 2.646 -0.530 0.231 -0.600 0.177
-1.753 1.218 -0.359 -0.530 4.856 0.180 0.177 -1.512
0.629 -0.401 -1.650 0.231 0.180 0.552 -0.071 -0.075
0.415 -0.201 0.231 -0.600 0.177 -0.071 0.159 -0.050
0.690 -0.434 0.181 0.177 -1.512 -0.075 -0.050 0.498
total augmentation occupancy for first ion, spin component: 2
0.569 -0.363 0.016 -0.051 0.012 -0.014 -0.018 -0.011
-0.363 0.298 0.071 0.253 0.072 -0.001 -0.008 -0.002
0.016 0.071 0.164 0.158 0.068 -0.044 -0.001 -0.005
-0.051 0.253 0.158 0.534 0.157 -0.004 -0.049 -0.003
0.012 0.072 0.068 0.157 0.158 -0.005 -0.001 -0.042
-0.014 -0.001 -0.044 -0.004 -0.005 0.015 -0.003 -0.000
-0.018 -0.008 -0.001 -0.049 -0.001 -0.003 0.009 -0.003
-0.011 -0.002 -0.005 -0.003 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.75126 1767.10654 234.24618 229.39700 -384.53056 -303.14968
Hartree 1718.19661 2179.83530 1075.87808 121.59323 -299.75783 -222.76668
E(xc) -214.48714 -213.45238 -214.31535 0.77870 -0.09377 -0.23015
Local -3353.92807 -4489.43187 -1901.16789 -342.74234 679.56924 520.59225
n-local -85.71548 -84.23841 -95.01521 -1.65339 -3.28202 -1.97493
augment 13.02253 12.18463 16.41255 0.19473 0.68743 0.39820
Kinetic 848.61394 824.45028 879.61034 -7.37602 7.50982 6.92399
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6021869 -2.6017498 -3.4071482 0.1919055 0.1023128 -0.2070015
in kB -0.3474304 -0.3473720 -0.4549046 0.0256222 0.0136603 -0.0276378
external PRESSURE = -0.3832357 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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+03 -.499E+02 -.667E+02 0.110E+03 0.509E+02 0.652E+02 -.395E-01 -.969E+00 0.172E+01 0.269E-02 0.152E-02 -.117E-02
-.506E+02 0.352E+02 0.923E+02 0.494E+02 -.375E+02 -.917E+02 0.119E+01 0.228E+01 -.729E+00 0.135E-02 -.128E-02 0.258E-02
-.126E+03 -.132E+03 0.723E+01 0.126E+03 0.133E+03 -.725E+01 -.669E+00 -.579E+00 -.119E+00 0.503E-03 -.237E-02 0.133E-02
0.780E+02 0.161E+03 -.864E+02 -.828E+02 -.166E+03 0.896E+02 0.474E+01 0.433E+01 -.312E+01 0.374E-02 0.243E-02 -.305E-02
-.529E+02 -.112E+03 0.124E+02 0.541E+02 0.116E+03 -.128E+02 -.118E+01 -.420E+01 0.436E+00 0.283E-02 0.341E-02 0.335E-02
0.114E+03 -.165E+03 -.302E+00 -.117E+03 0.171E+03 -.138E+00 0.288E+01 -.640E+01 0.501E+00 0.281E-02 -.186E-02 -.105E-02
-.767E+01 0.154E+02 0.747E+02 0.724E+01 -.171E+02 -.799E+02 0.414E+00 0.153E+01 0.533E+01 0.343E-03 -.176E-03 0.549E-03
-.397E+02 -.465E+02 0.427E+02 0.422E+02 0.497E+02 -.466E+02 -.245E+01 -.325E+01 0.400E+01 0.107E-03 -.424E-03 0.359E-03
-.275E+02 -.378E+02 -.533E+02 0.281E+02 0.397E+02 0.589E+02 -.535E+00 -.179E+01 -.548E+01 -.110E-04 -.693E-03 -.367E-03
-.199E+02 0.740E+02 -.263E+02 0.223E+02 -.788E+02 0.277E+02 -.239E+01 0.491E+01 -.148E+01 0.672E-03 0.466E-03 -.587E-03
0.298E+02 -.352E+00 -.699E+02 -.317E+02 0.277E+01 0.744E+02 0.196E+01 -.249E+01 -.460E+01 0.832E-03 0.525E-03 -.706E-03
0.592E+02 0.397E+02 0.292E+02 -.636E+02 -.408E+02 -.325E+02 0.440E+01 0.101E+01 0.339E+01 0.839E-03 0.498E-03 -.585E-03
-.596E+02 0.855E+01 0.925E+00 0.645E+02 -.101E+02 -.889E+00 -.487E+01 0.151E+01 -.393E-01 0.910E-03 0.260E-04 -.155E-03
0.543E+01 -.377E+02 0.533E+02 -.608E+01 0.402E+02 -.580E+02 0.634E+00 -.254E+01 0.464E+01 0.415E-03 0.549E-03 -.580E-03
0.354E+01 -.465E+02 -.451E+02 -.399E+01 0.498E+02 0.491E+02 0.441E+00 -.331E+01 -.409E+01 -.373E-04 0.521E-03 0.614E-03
0.784E+02 -.155E+02 0.603E+01 -.843E+02 0.151E+02 -.655E+01 0.573E+01 0.376E+00 0.523E+00 0.115E-02 -.200E-04 -.246E-03
0.347E+01 -.554E+02 -.563E+02 -.230E+01 0.584E+02 0.609E+02 -.122E+01 -.293E+01 -.462E+01 0.549E-03 -.437E-03 -.828E-03
-.487E+00 -.546E+02 0.519E+02 0.254E+01 0.574E+02 -.564E+02 -.204E+01 -.277E+01 0.447E+01 0.442E-03 -.476E-03 0.278E-03
-.176E+03 0.138E+03 0.512E+02 0.204E+03 -.150E+03 -.689E+02 -.277E+02 0.124E+02 0.177E+02 0.218E-02 0.490E-02 -.253E-02
0.132E+03 0.162E+03 -.160E+02 -.156E+03 -.198E+03 0.196E+02 0.234E+02 0.352E+02 -.367E+01 0.318E-03 -.200E-02 0.252E-03
0.147E+03 0.573E+02 -.158E+02 -.164E+03 -.860E+02 0.162E+02 0.177E+02 0.288E+02 -.400E+00 0.355E-02 0.349E-02 0.374E-03
-----------------------------------------------------------------------------------------------
-.204E+02 -.612E+02 -.143E+02 -.284E-13 -.711E-13 -.178E-13 0.204E+02 0.612E+02 0.143E+02 0.262E-01 0.859E-02 -.217E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84605 10.12989 10.63079 -0.146735 -0.001163 0.140281
6.79581 10.98084 9.27639 0.020547 -0.086513 -0.114229
7.47775 12.09296 9.57783 0.059188 0.122235 -0.139522
4.97174 7.68282 11.32451 -0.053427 -0.074818 0.046541
24.51795 10.17751 9.69723 0.000376 0.091247 0.057904
3.71680 11.82672 10.46036 0.045910 -0.016096 0.059950
6.71104 10.67752 8.22432 -0.010063 -0.099037 0.046857
7.94839 12.71726 8.81199 0.046922 -0.036674 0.014080
7.57527 12.43166 10.60959 0.056774 0.085198 0.117986
5.44286 6.72918 11.61051 0.016512 0.111490 -0.064448
4.59606 8.18747 12.23248 0.048928 -0.068106 -0.058592
4.11603 7.48649 10.65905 0.039973 -0.014086 0.021489
25.58843 9.84819 9.70552 0.053794 -0.017069 -0.003198
24.39104 10.71485 8.73040 -0.006659 0.010096 -0.007973
24.42995 10.88384 10.55746 -0.009034 -0.044060 -0.056840
2.62925 11.75322 10.36201 -0.123487 0.018423 0.012091
3.96332 12.39749 11.37035 -0.048360 0.016556 0.004020
4.12197 12.36008 9.58674 0.021247 0.011155 -0.036049
5.94669 8.48790 10.63766 0.007248 -0.017717 -0.049559
23.75838 9.05800 9.81446 -0.031596 -0.049476 0.000292
4.22872 10.49222 10.54135 0.011944 0.058416 0.008919
-----------------------------------------------------------------------------------
total drift: 0.002059 -0.001503 0.000001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6765412641 eV
energy without entropy= -111.6574059676 energy(sigma->0) = -111.67016283
d Force = 0.6018122E-03[-0.797E-05, 0.121E-02] d Energy = 0.6383586E-03-0.365E-04
d Force =-0.7462340E+00[-0.745E+00,-0.747E+00] d Ewald =-0.7462319E+00-0.205E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2977097E-02 (-0.5318902E-01)
number of electron 53.9999977 magnetization 1.7408727
augmentation part 2.3884597 magnetization 0.1865412
free energy = -0.111679514393E+03 energy without entropy= -0.111659113971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4589168E-03 (-0.1129329E-02)
number of electron 53.9999977 magnetization 1.7413208
augmentation part 2.3866472 magnetization 0.1629633
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4290
0.4290
free energy = -0.111679973309E+03 energy without entropy= -0.111662967050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1265135E-03 (-0.6875127E-04)
number of electron 53.9999977 magnetization 1.7414825
augmentation part 2.3876497 magnetization 0.1717000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7430
0.9093 0.5767
free energy = -0.111680099823E+03 energy without entropy= -0.111661326820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1261368E-03 (-0.3767603E-04)
number of electron 53.9999977 magnetization 1.7407544
augmentation part 2.3898875 magnetization 0.2015210
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6687
1.0419 0.4821 0.4821
free energy = -0.111680225960E+03 energy without entropy= -0.111658109355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2346349E-03 (-0.2183703E-04)
number of electron 53.9999977 magnetization 1.7407127
augmentation part 2.3867843 magnetization 0.1645300
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8444
1.4723 1.1389 0.3833 0.3833
free energy = -0.111679991325E+03 energy without entropy= -0.111662362979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1916172E-03 (-0.2467890E-04)
number of electron 53.9999977 magnetization 1.7406601
augmentation part 2.3872675 magnetization 0.1679987
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
1.8708 1.8708 0.8082 0.3871 0.3871
free energy = -0.111680182942E+03 energy without entropy= -0.111661979766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1008434E-06 (-0.1062285E-04)
number of electron 53.9999977 magnetization 1.7404084
augmentation part 2.3881900 magnetization 0.1787377
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
1.9622 1.9622 1.0275 0.7303 0.3850 0.3850
free energy = -0.111680183043E+03 energy without entropy= -0.111660652475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8888571E-04 (-0.1131407E-04)
number of electron 53.9999977 magnetization 1.7404935
augmentation part 2.3876745 magnetization 0.1729575
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
1.9722 1.3456 1.3456 0.9854 0.3840 0.3840 0.6407
free energy = -0.111680271929E+03 energy without entropy= -0.111661466811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2231946E-04 (-0.5550308E-05)
number of electron 53.9999977 magnetization 1.7405129
augmentation part 2.3878646 magnetization 0.1750526
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
1.8779 1.8779 2.1793 0.3838 0.3838 0.9934 0.9266 0.6344
free energy = -0.111680294248E+03 energy without entropy= -0.111661214855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1841665E-05 (-0.9600027E-05)
number of electron 53.9999977 magnetization 1.7405129
augmentation part 2.3878646 magnetization 0.1750526
free energy = -0.111680292406E+03 energy without entropy= -0.111661188104E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3799 2 -59.2082 3 -59.4795 4 -59.9982 5 -59.2615
6 -60.0695 7 -42.6361 8 -42.6477 9 -42.6209 10 -42.2410
11 -42.2884 12 -42.1996 13 -42.1693 14 -41.4789 15 -41.4380
16 -42.3744 17 -42.3653 18 -42.3507 19 -81.0929 20 -79.6853
21 -81.0872
E-fermi : -4.5539 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 -25.9863 1.00000
2 -25.4897 1.00000
3 -24.4565 1.00000
4 -19.5056 1.00000
5 -17.4639 1.00000
6 -17.1516 1.00000
7 -15.7033 1.00000
8 -14.7718 1.00000
9 -13.4128 1.00000
10 -12.2221 1.00000
11 -12.0943 1.00000
12 -11.4495 1.00000
13 -11.3922 1.00000
14 -11.1435 1.00000
15 -10.8682 1.00000
16 -10.7269 1.00000
17 -10.4438 1.00000
18 -10.3406 1.00000
19 -9.5411 1.00000
20 -9.1108 1.00000
21 -8.1922 1.00000
22 -7.9186 1.00000
23 -7.8188 1.00000
24 -7.5035 1.00000
25 -7.2731 1.00000
26 -6.4377 1.00000
27 -5.3824 1.00000
28 -4.6537 0.86947
29 -2.1805 -0.00000
30 -0.6974 -0.00000
31 -0.5751 -0.00000
32 -0.3653 -0.00000
33 -0.2459 -0.00000
34 -0.1245 -0.00000
35 -0.0924 -0.00000
36 0.1009 -0.00000
37 0.1482 -0.00000
38 0.2010 -0.00000
39 0.2507 -0.00000
40 0.2953 -0.00000
41 0.3199 -0.00000
42 0.3559 -0.00000
43 0.4112 -0.00000
44 0.4344 -0.00000
45 0.4514 -0.00000
46 0.4972 -0.00000
47 0.5169 -0.00000
48 0.5418 -0.00000
49 0.5592 -0.00000
50 0.5849 -0.00000
51 0.5928 -0.00000
52 0.6204 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8962 1.00000
2 -25.4001 1.00000
3 -23.5658 1.00000
4 -19.4645 1.00000
5 -17.4353 1.00000
6 -17.1312 1.00000
7 -15.3767 1.00000
8 -14.7032 1.00000
9 -13.3016 1.00000
10 -12.1720 1.00000
11 -12.0251 1.00000
12 -11.4040 1.00000
13 -11.3517 1.00000
14 -11.1053 1.00000
15 -10.8528 1.00000
16 -10.3902 1.00000
17 -10.2449 1.00000
18 -10.0770 1.00000
19 -9.1109 1.00000
20 -8.9580 1.00000
21 -8.0365 1.00000
22 -7.8175 1.00000
23 -7.7232 1.00000
24 -7.4515 1.00000
25 -7.1788 1.00000
26 -4.9792 1.00520
27 -4.4522 0.12532
28 -3.1116 -0.00000
29 -2.1238 -0.00000
30 -0.6071 -0.00000
31 -0.4696 -0.00000
32 -0.2685 -0.00000
33 -0.1516 -0.00000
34 -0.0558 -0.00000
35 0.0731 -0.00000
36 0.1927 -0.00000
37 0.2556 -0.00000
38 0.3175 -0.00000
39 0.3435 -0.00000
40 0.3924 -0.00000
41 0.4277 -0.00000
42 0.4469 -0.00000
43 0.4938 -0.00000
44 0.5097 -0.00000
45 0.5542 -0.00000
46 0.5916 -0.00000
47 0.6181 -0.00000
48 0.6315 -0.00000
49 0.6463 -0.00000
50 0.6688 -0.00000
51 0.6936 -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
19.738 27.546 -0.002 0.010 0.000 -0.004 0.018 0.000
27.546 38.447 -0.003 0.013 0.000 -0.006 0.024 0.000
-0.002 -0.003 4.378 0.003 -0.000 8.169 0.005 -0.000
0.010 0.013 0.003 4.378 0.002 0.005 8.169 0.005
0.000 0.000 -0.000 0.002 4.377 -0.000 0.005 8.167
-0.004 -0.006 8.169 0.005 -0.000 15.250 0.009 -0.000
0.018 0.024 0.005 8.169 0.005 0.009 15.250 0.008
0.000 0.000 -0.000 0.005 8.167 -0.000 0.008 15.246
pseudopotential strength for first ion, spin component: 2
19.679 27.463 -0.010 -0.009 -0.007 -0.019 -0.017 -0.013
27.463 38.333 -0.014 -0.012 -0.010 -0.026 -0.023 -0.019
-0.010 -0.014 4.356 -0.002 -0.002 8.128 -0.004 -0.004
-0.009 -0.012 -0.002 4.348 -0.003 -0.004 8.112 -0.005
-0.007 -0.010 -0.002 -0.003 4.355 -0.004 -0.005 8.126
-0.019 -0.026 8.128 -0.004 -0.004 15.174 -0.008 -0.007
-0.017 -0.023 -0.004 8.112 -0.005 -0.008 15.145 -0.008
-0.013 -0.019 -0.004 -0.005 8.126 -0.007 -0.008 15.170
total augmentation occupancy for first ion, spin component: 1
9.197 -4.590 -1.606 -1.348 -1.758 0.630 0.413 0.692
-4.590 2.591 1.132 0.824 1.221 -0.401 -0.200 -0.435
-1.606 1.132 5.194 -0.668 -0.374 -1.651 0.227 0.187
-1.348 0.824 -0.668 2.637 -0.532 0.227 -0.597 0.178
-1.758 1.221 -0.374 -0.532 4.867 0.186 0.178 -1.517
0.630 -0.401 -1.651 0.227 0.186 0.553 -0.069 -0.077
0.413 -0.200 0.227 -0.597 0.178 -0.069 0.158 -0.051
0.692 -0.435 0.187 0.178 -1.517 -0.077 -0.051 0.500
total augmentation occupancy for first ion, spin component: 2
0.569 -0.363 0.016 -0.051 0.012 -0.014 -0.018 -0.011
-0.363 0.299 0.071 0.253 0.072 -0.001 -0.007 -0.002
0.016 0.071 0.163 0.157 0.067 -0.044 -0.001 -0.005
-0.051 0.253 0.157 0.534 0.157 -0.004 -0.049 -0.003
0.012 0.072 0.067 0.157 0.158 -0.005 -0.001 -0.042
-0.014 -0.001 -0.044 -0.004 -0.005 0.015 -0.003 -0.000
-0.018 -0.007 -0.001 -0.049 -0.001 -0.003 0.009 -0.003
-0.011 -0.002 -0.005 -0.003 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.53619 1768.32946 232.93122 227.97079 -383.47365 -304.83692
Hartree 1717.87973 2180.35198 1075.13764 120.83924 -298.74368 -223.53778
E(xc) -214.49852 -213.46371 -214.32965 0.77947 -0.09143 -0.23848
Local -3353.37305 -4491.08249 -1899.16767 -340.63429 677.30455 523.05332
n-local -85.76171 -84.28047 -95.09956 -1.68833 -3.28859 -1.89741
augment 13.03225 12.19119 16.42210 0.20074 0.70195 0.37577
Kinetic 848.63007 824.44183 879.80605 -7.33664 7.59916 6.83286
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6109007 -2.5680689 -3.3557186 0.1309917 0.0083064 -0.2486366
in kB -0.3485938 -0.3428751 -0.4480380 0.0174893 0.0011090 -0.0331967
external PRESSURE = -0.3798357 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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+03 -.501E+02 -.665E+02 0.110E+03 0.511E+02 0.650E+02 -.289E-01 -.937E+00 0.166E+01 0.428E-03 -.579E-03 -.929E-03
-.509E+02 0.351E+02 0.914E+02 0.498E+02 -.374E+02 -.907E+02 0.116E+01 0.234E+01 -.737E+00 0.131E-02 -.400E-02 -.118E-02
-.125E+03 -.132E+03 0.738E+01 0.125E+03 0.133E+03 -.735E+01 -.646E+00 -.654E+00 -.537E-01 0.329E-02 -.825E-04 -.174E-02
0.781E+02 0.162E+03 -.867E+02 -.829E+02 -.166E+03 0.899E+02 0.470E+01 0.434E+01 -.312E+01 0.204E-02 -.599E-03 -.204E-02
-.529E+02 -.112E+03 0.121E+02 0.541E+02 0.116E+03 -.125E+02 -.120E+01 -.419E+01 0.389E+00 0.127E-02 0.147E-02 0.513E-02
0.114E+03 -.165E+03 -.708E-01 -.117E+03 0.172E+03 -.400E+00 0.289E+01 -.642E+01 0.504E+00 0.247E-03 -.161E-02 0.487E-03
-.780E+01 0.156E+02 0.746E+02 0.738E+01 -.172E+02 -.799E+02 0.404E+00 0.155E+01 0.534E+01 0.313E-03 -.499E-03 -.797E-04
-.401E+02 -.461E+02 0.428E+02 0.426E+02 0.494E+02 -.469E+02 -.250E+01 -.324E+01 0.403E+01 0.516E-03 -.887E-04 -.118E-03
-.275E+02 -.378E+02 -.531E+02 0.281E+02 0.397E+02 0.586E+02 -.548E+00 -.179E+01 -.543E+01 0.412E-03 -.460E-04 0.144E-03
-.200E+02 0.742E+02 -.262E+02 0.225E+02 -.790E+02 0.277E+02 -.240E+01 0.493E+01 -.148E+01 0.247E-03 0.468E-03 -.513E-03
0.298E+02 -.190E+00 -.700E+02 -.317E+02 0.261E+01 0.746E+02 0.197E+01 -.247E+01 -.461E+01 0.485E-03 -.239E-04 -.656E-03
0.593E+02 0.399E+02 0.291E+02 -.637E+02 -.409E+02 -.324E+02 0.442E+01 0.102E+01 0.338E+01 0.695E-03 0.237E-03 -.350E-03
-.596E+02 0.856E+01 0.973E+00 0.645E+02 -.101E+02 -.944E+00 -.488E+01 0.151E+01 -.322E-01 0.205E-03 0.231E-04 -.181E-04
0.545E+01 -.376E+02 0.533E+02 -.609E+01 0.402E+02 -.579E+02 0.635E+00 -.253E+01 0.462E+01 0.321E-03 0.276E-03 0.205E-04
0.362E+01 -.466E+02 -.450E+02 -.407E+01 0.498E+02 0.491E+02 0.449E+00 -.332E+01 -.409E+01 -.194E-03 0.576E-04 0.238E-03
0.784E+02 -.155E+02 0.612E+01 -.842E+02 0.152E+02 -.663E+01 0.572E+01 0.371E+00 0.528E+00 0.584E-03 -.106E-03 -.240E-04
0.339E+01 -.555E+02 -.563E+02 -.221E+01 0.585E+02 0.609E+02 -.123E+01 -.295E+01 -.463E+01 -.238E-04 -.384E-03 -.519E-03
-.679E+00 -.545E+02 0.519E+02 0.275E+01 0.573E+02 -.565E+02 -.206E+01 -.276E+01 0.447E+01 -.185E-03 -.318E-03 0.325E-03
-.177E+03 0.137E+03 0.521E+02 0.204E+03 -.149E+03 -.701E+02 -.279E+02 0.123E+02 0.178E+02 -.192E-02 -.113E-02 -.359E-02
0.132E+03 0.162E+03 -.158E+02 -.155E+03 -.198E+03 0.194E+02 0.234E+02 0.352E+02 -.360E+01 0.104E-02 -.150E-02 0.782E-03
0.146E+03 0.573E+02 -.166E+02 -.164E+03 -.861E+02 0.171E+02 0.178E+02 0.287E+02 -.533E+00 -.377E-02 0.381E-02 0.286E-02
-----------------------------------------------------------------------------------------------
-.201E+02 -.610E+02 -.144E+02 0.171E-12 0.142E-12 -.497E-13 0.201E+02 0.610E+02 0.144E+02 0.731E-02 -.462E-02 -.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84019 10.12949 10.63209 -0.078404 0.044198 0.126231
6.79668 10.97834 9.27853 0.053460 0.047740 -0.047361
7.47802 12.09519 9.57565 -0.003284 -0.039701 -0.015848
4.97485 7.68301 11.32212 -0.131192 -0.116932 0.079612
24.51852 10.17723 9.69809 -0.016931 0.098375 0.032415
3.71316 11.82864 10.46192 0.016118 -0.004274 0.033780
6.71417 10.67286 8.22784 -0.010413 -0.112286 0.018548
7.95442 12.71122 8.81003 0.063342 0.008441 -0.042997
7.57828 12.43733 10.60885 0.031773 0.059570 0.033479
5.44577 6.73076 11.60690 0.043824 0.063347 -0.050001
4.59855 8.18410 12.23104 0.043306 -0.050365 -0.037481
4.11800 7.48411 10.65989 0.019559 -0.016152 0.003170
25.58872 9.84771 9.70493 0.056958 -0.015709 -0.004035
24.39110 10.71525 8.73060 -0.000137 -0.006471 0.010170
24.42910 10.88434 10.55712 -0.007643 -0.045142 -0.047742
2.62454 11.75580 10.36220 -0.085199 0.024456 0.014753
3.96053 12.40040 11.36991 -0.052338 0.031919 0.032384
4.12158 12.35960 9.58865 0.010246 0.020044 -0.047171
5.94414 8.48801 10.63576 0.060162 0.045359 -0.095299
23.75876 9.05726 9.81359 -0.026571 -0.041168 0.001382
4.22444 10.49545 10.54528 0.013364 0.004752 0.002012
-----------------------------------------------------------------------------------
total drift: 0.006881 0.003856 0.002859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6802924063 eV
energy without entropy= -111.6611881040 energy(sigma->0) = -111.67392431
d Force = 0.3755480E-02[ 0.256E-02, 0.495E-02] d Energy = 0.3751142E-02 0.434E-05
d Force = 0.3071418E+00[ 0.314E+00, 0.300E+00] d Ewald = 0.3071388E+00 0.306E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003751 1 .order -0.003755 -0.004948 -0.002563
(g-gl).g = 0.129E-01 g.g = 0.114E-01 gl.gl = 0.138E-01
g(Force) = 0.114E-01 g(Stress)= 0.000E+00 ortho =-0.336E-04
gamma = 0.93240
trial = 0.43400
opt step = 0.90043 (harmonic = 0.90043) maximal distance =0.01250661
next E = -111.681674 (d E = -0.00513)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4871273E-03 (-0.6144190E-01)
number of electron 53.9999990 magnetization 1.7394921
augmentation part 2.3896685 magnetization 0.1856121
free energy = -0.111680781375E+03 energy without entropy= -0.111660408426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6188662E-03 (-0.1300584E-02)
number of electron 53.9999990 magnetization 1.7399521
augmentation part 2.3880178 magnetization 0.1632361
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4534
0.4534
free energy = -0.111681400242E+03 energy without entropy= -0.111664256918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1152687E-03 (-0.7540746E-04)
number of electron 53.9999990 magnetization 1.7401028
augmentation part 2.3889819 magnetization 0.1718153
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
0.9048 0.5890
free energy = -0.111681515510E+03 energy without entropy= -0.111662609885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1099764E-03 (-0.4170415E-04)
number of electron 53.9999990 magnetization 1.7393841
augmentation part 2.3910945 magnetization 0.2004924
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
1.0146 0.4974 0.4974
free energy = -0.111681625487E+03 energy without entropy= -0.111659556276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2346164E-03 (-0.2218501E-04)
number of electron 53.9999990 magnetization 1.7393720
augmentation part 2.3880004 magnetization 0.1636932
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8335
1.2837 1.2837 0.3832 0.3832
free energy = -0.111681390870E+03 energy without entropy= -0.111663799801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1824154E-03 (-0.3028060E-04)
number of electron 53.9999990 magnetization 1.7393833
augmentation part 2.3884565 magnetization 0.1667364
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
1.9032 1.9032 0.8074 0.3879 0.3879
free energy = -0.111681573286E+03 energy without entropy= -0.111663448409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1996268E-04 (-0.1478652E-04)
number of electron 53.9999990 magnetization 1.7391400
augmentation part 2.3895374 magnetization 0.1793033
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
1.9887 1.9887 1.0214 0.7363 0.3855 0.3855
free energy = -0.111681553323E+03 energy without entropy= -0.111661884945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1105228E-03 (-0.1478264E-04)
number of electron 53.9999990 magnetization 1.7392273
augmentation part 2.3889229 magnetization 0.1724415
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0215
1.9639 1.3955 1.3955 0.9883 0.3844 0.3844 0.6382
free energy = -0.111681663846E+03 energy without entropy= -0.111662843985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3035724E-04 (-0.7856490E-05)
number of electron 53.9999990 magnetization 1.7392364
augmentation part 2.3891446 magnetization 0.1748717
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
1.9234 1.9234 2.1820 0.3842 0.3842 1.0003 0.9259 0.6312
free energy = -0.111681694203E+03 energy without entropy= -0.111662559892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8158578E-05 (-0.1411405E-04)
number of electron 53.9999990 magnetization 1.7391711
augmentation part 2.3891305 magnetization 0.1747049
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
2.2887 2.2887 2.3573 1.0692 1.0692 0.3842 0.3842 0.7356 0.6264
free energy = -0.111681686044E+03 energy without entropy= -0.111662574468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9432809E-05 (-0.1159961E-04)
number of electron 53.9999990 magnetization 1.7390937
augmentation part 2.3890449 magnetization 0.1737174
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
2.3616 2.3616 2.4223 1.2032 1.2032 0.3842 0.3842 0.8812 0.7241 0.6214
free energy = -0.111681676612E+03 energy without entropy= -0.111662675327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5959529E-04 (-0.1945167E-05)
number of electron 53.9999990 magnetization 1.7390285
augmentation part 2.3890830 magnetization 0.1741050
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
2.3705 2.3705 2.4797 1.3411 1.3411 0.3842 0.3842 0.8787 0.8787 0.6987
0.6172
free energy = -0.111681736207E+03 energy without entropy= -0.111662671753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2598008E-04 (-0.1113260E-06)
number of electron 53.9999990 magnetization 1.7389497
augmentation part 2.3891255 magnetization 0.1745259
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
2.3631 2.3631 2.5039 1.4235 1.4235 0.3842 0.3842 0.9622 0.9622 0.7318
0.7318 0.6141
free energy = -0.111681762187E+03 energy without entropy= -0.111662638924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1314987E-04 (-0.6840642E-07)
number of electron 53.9999990 magnetization 1.7388556
augmentation part 2.3891274 magnetization 0.1744120
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
2.3638 2.3638 2.5719 2.0896 1.4710 0.3842 0.3842 1.1172 0.9143 0.9143
0.7380 0.6166 0.6621
free energy = -0.111681775337E+03 energy without entropy= -0.111662655420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 15) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1145472E-04 (-0.1719082E-07)
number of electron 53.9999990 magnetization 1.7388066
augmentation part 2.3891214 magnetization 0.1742363
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
2.3674 2.3674 2.6235 2.2804 1.5159 1.1822 0.3842 0.3842 0.9305 0.9305
0.8138 0.6985 0.6099 0.6099
free energy = -0.111681786792E+03 energy without entropy= -0.111662680707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5488342E-05 (-0.1249071E-07)
number of electron 53.9999990 magnetization 1.7388066
augmentation part 2.3891214 magnetization 0.1742363
free energy = -0.111681792280E+03 energy without entropy= -0.111662680909E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3901 2 -59.2128 3 -59.4843 4 -59.9925 5 -59.2584
6 -60.0760 7 -42.6436 8 -42.6729 9 -42.5969 10 -42.2492
11 -42.2897 12 -42.1990 13 -42.1672 14 -41.4683 15 -41.4356
16 -42.3708 17 -42.3769 18 -42.3550 19 -81.1105 20 -79.6818
21 -81.1026
E-fermi : -4.5519 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 -26.0184 1.00000
2 -25.5256 1.00000
3 -24.4498 1.00000
4 -19.4860 1.00000
5 -17.4744 1.00000
6 -17.1586 1.00000
7 -15.6990 1.00000
8 -14.7795 1.00000
9 -13.4269 1.00000
10 -12.2476 1.00000
11 -12.0910 1.00000
12 -11.4626 1.00000
13 -11.4052 1.00000
14 -11.1588 1.00000
15 -10.8866 1.00000
16 -10.7252 1.00000
17 -10.4359 1.00000
18 -10.3313 1.00000
19 -9.5369 1.00000
20 -9.1192 1.00000
21 -8.1911 1.00000
22 -7.9258 1.00000
23 -7.8220 1.00000
24 -7.4958 1.00000
25 -7.2797 1.00000
26 -6.4366 1.00000
27 -5.3787 1.00000
28 -4.6515 0.86911
29 -2.1943 -0.00000
30 -0.6971 -0.00000
31 -0.5810 -0.00000
32 -0.3619 -0.00000
33 -0.2480 -0.00000
34 -0.1258 -0.00000
35 -0.0899 -0.00000
36 0.1110 -0.00000
37 0.1496 -0.00000
38 0.2007 -0.00000
39 0.2562 -0.00000
40 0.3065 -0.00000
41 0.3201 -0.00000
42 0.3600 -0.00000
43 0.4100 -0.00000
44 0.4407 -0.00000
45 0.4594 -0.00000
46 0.5087 -0.00000
47 0.5299 -0.00000
48 0.5450 -0.00000
49 0.5646 -0.00000
50 0.5895 -0.00000
51 0.6047 -0.00000
52 0.6250 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9287 1.00000
2 -25.4361 1.00000
3 -23.5587 1.00000
4 -19.4452 1.00000
5 -17.4455 1.00000
6 -17.1380 1.00000
7 -15.3728 1.00000
8 -14.7109 1.00000
9 -13.3170 1.00000
10 -12.1976 1.00000
11 -12.0215 1.00000
12 -11.4165 1.00000
13 -11.3648 1.00000
14 -11.1204 1.00000
15 -10.8711 1.00000
16 -10.3819 1.00000
17 -10.2356 1.00000
18 -10.0770 1.00000
19 -9.1067 1.00000
20 -8.9659 1.00000
21 -8.0364 1.00000
22 -7.8250 1.00000
23 -7.7243 1.00000
24 -7.4467 1.00000
25 -7.1858 1.00000
26 -4.9758 1.00533
27 -4.4503 0.12557
28 -3.1097 -0.00000
29 -2.1381 -0.00000
30 -0.6110 -0.00000
31 -0.4757 -0.00000
32 -0.2746 -0.00000
33 -0.1587 -0.00000
34 -0.0629 -0.00000
35 0.0709 -0.00000
36 0.1800 -0.00000
37 0.2432 -0.00000
38 0.3070 -0.00000
39 0.3338 -0.00000
40 0.3782 -0.00000
41 0.4170 -0.00000
42 0.4264 -0.00000
43 0.4831 -0.00000
44 0.5008 -0.00000
45 0.5387 -0.00000
46 0.5706 -0.00000
47 0.6063 -0.00000
48 0.6148 -0.00000
49 0.6314 -0.00000
50 0.6601 -0.00000
51 0.6781 -0.00000
52 0.7185 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.739 27.548 -0.002 0.009 -0.000 -0.005 0.017 -0.000
27.548 38.449 -0.003 0.013 -0.000 -0.007 0.024 -0.001
-0.002 -0.003 4.379 0.003 -0.000 8.169 0.005 -0.000
0.009 0.013 0.003 4.379 0.002 0.005 8.169 0.005
-0.000 -0.000 -0.000 0.002 4.377 -0.000 0.005 8.167
-0.005 -0.007 8.169 0.005 -0.000 15.250 0.009 -0.000
0.017 0.024 0.005 8.169 0.005 0.009 15.250 0.008
-0.000 -0.001 -0.000 0.005 8.167 -0.000 0.008 15.246
pseudopotential strength for first ion, spin component: 2
19.680 27.465 -0.010 -0.009 -0.007 -0.019 -0.017 -0.014
27.465 38.335 -0.014 -0.012 -0.010 -0.026 -0.023 -0.020
-0.010 -0.014 4.357 -0.002 -0.002 8.128 -0.004 -0.004
-0.009 -0.012 -0.002 4.348 -0.003 -0.004 8.112 -0.005
-0.007 -0.010 -0.002 -0.003 4.356 -0.004 -0.005 8.126
-0.019 -0.026 8.128 -0.004 -0.004 15.174 -0.008 -0.007
-0.017 -0.023 -0.004 8.112 -0.005 -0.008 15.145 -0.008
-0.014 -0.020 -0.004 -0.005 8.126 -0.007 -0.008 15.171
total augmentation occupancy for first ion, spin component: 1
9.202 -4.594 -1.608 -1.342 -1.763 0.630 0.410 0.693
-4.594 2.593 1.132 0.821 1.224 -0.402 -0.199 -0.436
-1.608 1.132 5.198 -0.655 -0.391 -1.652 0.222 0.193
-1.342 0.821 -0.655 2.627 -0.534 0.222 -0.593 0.179
-1.763 1.224 -0.391 -0.534 4.880 0.192 0.179 -1.522
0.630 -0.402 -1.652 0.222 0.192 0.553 -0.067 -0.080
0.410 -0.199 0.222 -0.593 0.179 -0.067 0.157 -0.051
0.693 -0.436 0.193 0.179 -1.522 -0.080 -0.051 0.502
total augmentation occupancy for first ion, spin component: 2
0.569 -0.364 0.015 -0.051 0.011 -0.014 -0.019 -0.011
-0.364 0.299 0.071 0.253 0.072 -0.001 -0.007 -0.002
0.015 0.071 0.163 0.156 0.066 -0.044 -0.001 -0.004
-0.051 0.253 0.156 0.533 0.156 -0.004 -0.048 -0.003
0.011 0.072 0.066 0.156 0.157 -0.005 -0.001 -0.042
-0.014 -0.001 -0.044 -0.004 -0.005 0.015 -0.003 -0.000
-0.019 -0.007 -0.001 -0.048 -0.001 -0.003 0.009 -0.003
-0.011 -0.002 -0.004 -0.003 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.29561 1769.62958 231.52569 226.42181 -382.33939 -306.64121
Hartree 1717.53258 2180.88103 1074.34231 120.02453 -297.69921 -224.31203
E(xc) -214.51029 -213.47576 -214.34428 0.78044 -0.09023 -0.24541
Local -3352.76581 -4492.80595 -1897.03055 -338.35301 674.97561 525.55442
n-local -85.80236 -84.31448 -95.18483 -1.72856 -3.27524 -1.84589
augment 13.04322 12.19660 16.43295 0.20812 0.70961 0.36423
Kinetic 848.65016 824.41669 880.01944 -7.28422 7.62103 6.83200
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6127354 -2.5281444 -3.2951402 0.0691092 -0.0978092 -0.2938971
in kB -0.3488388 -0.3375446 -0.4399499 0.0092271 -0.0130590 -0.0392396
external PRESSURE = -0.3754444 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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+03 -.503E+02 -.663E+02 0.110E+03 0.513E+02 0.648E+02 -.196E-01 -.908E+00 0.159E+01 0.118E-03 -.140E-03 -.387E-03
-.513E+02 0.349E+02 0.904E+02 0.503E+02 -.372E+02 -.897E+02 0.113E+01 0.241E+01 -.747E+00 0.150E-03 -.301E-03 -.146E-03
-.124E+03 -.132E+03 0.755E+01 0.124E+03 0.132E+03 -.745E+01 -.622E+00 -.734E+00 0.126E-01 0.227E-03 -.285E-03 -.586E-04
0.782E+02 0.162E+03 -.870E+02 -.831E+02 -.167E+03 0.902E+02 0.466E+01 0.434E+01 -.313E+01 0.198E-03 -.337E-04 -.408E-03
-.529E+02 -.112E+03 0.119E+02 0.541E+02 0.116E+03 -.122E+02 -.122E+01 -.418E+01 0.344E+00 -.110E-03 -.776E-04 0.492E-04
0.114E+03 -.165E+03 0.183E+00 -.117E+03 0.172E+03 -.684E+00 0.290E+01 -.645E+01 0.505E+00 0.731E-04 -.233E-03 -.268E-03
-.794E+01 0.157E+02 0.745E+02 0.753E+01 -.174E+02 -.799E+02 0.393E+00 0.156E+01 0.535E+01 0.407E-04 -.959E-04 -.753E-05
-.404E+02 -.458E+02 0.429E+02 0.431E+02 0.491E+02 -.471E+02 -.256E+01 -.322E+01 0.407E+01 0.887E-04 -.641E-04 -.120E-04
-.275E+02 -.378E+02 -.528E+02 0.281E+02 0.396E+02 0.582E+02 -.560E+00 -.179E+01 -.538E+01 0.621E-04 -.488E-04 -.525E-04
-.201E+02 0.743E+02 -.262E+02 0.226E+02 -.793E+02 0.277E+02 -.241E+01 0.496E+01 -.149E+01 0.918E-04 0.215E-04 -.115E-03
0.298E+02 -.159E-01 -.701E+02 -.318E+02 0.244E+01 0.747E+02 0.198E+01 -.245E+01 -.463E+01 0.759E-04 -.116E-04 -.143E-03
0.594E+02 0.400E+02 0.290E+02 -.639E+02 -.411E+02 -.323E+02 0.443E+01 0.104E+01 0.336E+01 0.880E-04 0.308E-04 -.105E-03
-.596E+02 0.857E+01 0.103E+01 0.646E+02 -.101E+02 -.100E+01 -.488E+01 0.151E+01 -.240E-01 -.446E-04 0.304E-05 0.876E-05
0.547E+01 -.376E+02 0.532E+02 -.610E+01 0.402E+02 -.578E+02 0.635E+00 -.253E+01 0.461E+01 -.206E-04 -.166E-04 0.358E-04
0.370E+01 -.466E+02 -.450E+02 -.416E+01 0.499E+02 0.490E+02 0.457E+00 -.333E+01 -.408E+01 -.196E-04 -.352E-04 -.277E-04
0.783E+02 -.155E+02 0.621E+01 -.840E+02 0.152E+02 -.673E+01 0.570E+01 0.366E+00 0.534E+00 0.424E-04 -.265E-04 -.588E-04
0.331E+01 -.557E+02 -.562E+02 -.212E+01 0.587E+02 0.609E+02 -.124E+01 -.297E+01 -.463E+01 0.949E-07 -.338E-04 -.894E-04
-.886E+00 -.544E+02 0.520E+02 0.297E+01 0.572E+02 -.565E+02 -.208E+01 -.275E+01 0.447E+01 -.254E-05 -.886E-04 0.440E-06
-.177E+03 0.136E+03 0.532E+02 0.205E+03 -.148E+03 -.713E+02 -.280E+02 0.121E+02 0.180E+02 0.522E-03 -.183E-03 -.607E-03
0.132E+03 0.162E+03 -.156E+02 -.155E+03 -.198E+03 0.191E+02 0.233E+02 0.352E+02 -.353E+01 -.148E-03 0.880E-04 0.131E-03
0.146E+03 0.574E+02 -.174E+02 -.164E+03 -.861E+02 0.180E+02 0.178E+02 0.287E+02 -.673E+00 0.340E-03 -.376E-03 -.797E-03
-----------------------------------------------------------------------------------------------
-.198E+02 -.609E+02 -.146E+02 -.568E-13 -.711E-13 -.568E-13 0.198E+02 0.609E+02 0.146E+02 0.177E-02 -.191E-02 -.306E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.83389 10.12907 10.63350 -0.006414 0.087336 0.113952
6.79761 10.97565 9.28083 0.089050 0.188660 0.021362
7.47831 12.09757 9.57331 -0.070332 -0.209404 0.113764
4.97819 7.68323 11.31955 -0.215393 -0.164132 0.117456
24.51913 10.17692 9.69902 -0.036263 0.105314 -0.004882
3.70925 11.83070 10.46360 -0.016146 0.010169 0.003512
6.71754 10.66786 8.23163 -0.010414 -0.126281 -0.011266
7.96090 12.70472 8.80792 0.081851 0.055523 -0.103095
7.58151 12.44343 10.60805 0.005218 0.032888 -0.055694
5.44890 6.73246 11.60301 0.073500 0.012131 -0.034541
4.60123 8.18048 12.22949 0.037526 -0.031144 -0.014670
4.12011 7.48156 10.66078 -0.001994 -0.018150 -0.015894
25.58902 9.84720 9.70430 0.060279 -0.013211 -0.001504
24.39117 10.71568 8.73081 0.005538 -0.020568 0.029875
24.42818 10.88487 10.55675 -0.004767 -0.048652 -0.037298
2.61948 11.75858 10.36241 -0.044431 0.031566 0.018141
3.95752 12.40354 11.36943 -0.056606 0.049022 0.062923
4.12117 12.35909 9.59070 -0.001685 0.030090 -0.058415
5.94139 8.48812 10.63373 0.117608 0.114494 -0.146096
23.75917 9.05647 9.81265 -0.020596 -0.032192 0.005912
4.21983 10.49892 10.54950 0.014473 -0.053460 -0.003542
-----------------------------------------------------------------------------------
total drift: 0.010039 -0.002193 0.000213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6817922800 eV
energy without entropy= -111.6626809095 energy(sigma->0) = -111.67542182
d Force = 0.1402647E-02[ 0.508E-04, 0.275E-02] d Energy = 0.1499874E-02-0.972E-04
d Force = 0.3459958E+00[ 0.354E+00, 0.338E+00] d Ewald = 0.3459921E+00 0.369E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2720918E-02 (-0.3130197E-01)
number of electron 53.9999995 magnetization 1.7386857
augmentation part 2.3887714 magnetization 0.1744330
free energy = -0.111684507710E+03 energy without entropy= -0.111665266459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4530186E-03 (-0.6818326E-03)
number of electron 53.9999995 magnetization 1.7381793
augmentation part 2.3890062 magnetization 0.1815167
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
0.7121
free energy = -0.111684960728E+03 energy without entropy= -0.111664804272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7452093E-04 (-0.3588215E-04)
number of electron 53.9999995 magnetization 1.7383524
augmentation part 2.3877863 magnetization 0.1677176
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6666
0.9768 0.3565
free energy = -0.111684886207E+03 energy without entropy= -0.111666696410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3342792E-04 (-0.1611395E-04)
number of electron 53.9999995 magnetization 1.7386617
augmentation part 2.3882219 magnetization 0.1703276
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8939
1.0989 1.0989 0.4838
free energy = -0.111684919635E+03 energy without entropy= -0.111666115945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2588868E-04 (-0.2603157E-04)
number of electron 53.9999995 magnetization 1.7381261
augmentation part 2.3903052 magnetization 0.1955602
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8489
1.3390 1.1936 0.4315 0.4315
free energy = -0.111684945524E+03 energy without entropy= -0.111663149076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1479336E-03 (-0.1192622E-04)
number of electron 53.9999995 magnetization 1.7381152
augmentation part 2.3879684 magnetization 0.1679562
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
1.9557 1.9557 0.7970 0.3822 0.3822
free energy = -0.111684797590E+03 energy without entropy= -0.111666323566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1121115E-03 (-0.8882702E-05)
number of electron 53.9999995 magnetization 1.7381367
augmentation part 2.3881601 magnetization 0.1694560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
2.1613 2.1613 0.9793 0.6812 0.3857 0.3857
free energy = -0.111684909702E+03 energy without entropy= -0.111666233946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2912446E-04 (-0.8593031E-05)
number of electron 53.9999995 magnetization 1.7380977
augmentation part 2.3887132 magnetization 0.1763068
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
2.0153 1.4980 1.4980 0.9598 0.6588 0.3850 0.3850
free energy = -0.111684938826E+03 energy without entropy= -0.111665420617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3069745E-04 (-0.8559504E-05)
number of electron 53.9999995 magnetization 1.7381038
augmentation part 2.3885024 magnetization 0.1740151
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
1.9418 1.9418 2.2370 0.3844 0.3844 0.9135 0.9135 0.6355
free energy = -0.111684969524E+03 energy without entropy= -0.111665742213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3860646E-05 (-0.8183282E-05)
number of electron 53.9999995 magnetization 1.7381038
augmentation part 2.3885024 magnetization 0.1740151
free energy = -0.111684965663E+03 energy without entropy= -0.111665774017E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3888 2 -59.2090 3 -59.4786 4 -59.9912 5 -59.2550
6 -60.0836 7 -42.6344 8 -42.6413 9 -42.5842 10 -42.2724
11 -42.3166 12 -42.2221 13 -42.1526 14 -41.4815 15 -41.4393
16 -42.3667 17 -42.3806 18 -42.3538 19 -81.1062 20 -79.6761
21 -81.1114
E-fermi : -4.5483 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 -26.0149 1.00000
2 -25.5237 1.00000
3 -24.4318 1.00000
4 -19.4862 1.00000
5 -17.4804 1.00000
6 -17.1700 1.00000
7 -15.6995 1.00000
8 -14.7645 1.00000
9 -13.4250 1.00000
10 -12.2463 1.00000
11 -12.0781 1.00000
12 -11.4663 1.00000
13 -11.4059 1.00000
14 -11.1638 1.00000
15 -10.8950 1.00000
16 -10.7164 1.00000
17 -10.4407 1.00000
18 -10.3309 1.00000
19 -9.5283 1.00000
20 -9.1050 1.00000
21 -8.1967 1.00000
22 -7.9366 1.00000
23 -7.8228 1.00000
24 -7.5001 1.00000
25 -7.2866 1.00000
26 -6.4350 1.00000
27 -5.3777 1.00000
28 -4.6480 0.86916
29 -2.1766 -0.00000
30 -0.6992 -0.00000
31 -0.5876 -0.00000
32 -0.3620 -0.00000
33 -0.2549 -0.00000
34 -0.1308 -0.00000
35 -0.1002 -0.00000
36 0.1183 -0.00000
37 0.1477 -0.00000
38 0.1964 -0.00000
39 0.2587 -0.00000
40 0.3113 -0.00000
41 0.3181 -0.00000
42 0.3566 -0.00000
43 0.4067 -0.00000
44 0.4351 -0.00000
45 0.4574 -0.00000
46 0.5077 -0.00000
47 0.5378 -0.00000
48 0.5474 -0.00000
49 0.5673 -0.00000
50 0.5918 -0.00000
51 0.6209 -0.00000
52 0.6242 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9250 1.00000
2 -25.4343 1.00000
3 -23.5397 1.00000
4 -19.4454 1.00000
5 -17.4516 1.00000
6 -17.1496 1.00000
7 -15.3742 1.00000
8 -14.6957 1.00000
9 -13.3154 1.00000
10 -12.1963 1.00000
11 -12.0084 1.00000
12 -11.4190 1.00000
13 -11.3671 1.00000
14 -11.1257 1.00000
15 -10.8795 1.00000
16 -10.3867 1.00000
17 -10.2358 1.00000
18 -10.0700 1.00000
19 -9.0984 1.00000
20 -8.9502 1.00000
21 -8.0448 1.00000
22 -7.8322 1.00000
23 -7.7261 1.00000
24 -7.4517 1.00000
25 -7.1924 1.00000
26 -4.9741 1.00516
27 -4.4468 0.12569
28 -3.1072 -0.00000
29 -2.1206 -0.00000
30 -0.6089 -0.00000
31 -0.4811 -0.00000
32 -0.2634 -0.00000
33 -0.1597 -0.00000
34 -0.0609 -0.00000
35 0.0674 -0.00000
36 0.1762 -0.00000
37 0.2363 -0.00000
38 0.2972 -0.00000
39 0.3267 -0.00000
40 0.3663 -0.00000
41 0.4243 -0.00000
42 0.4349 -0.00000
43 0.4834 -0.00000
44 0.5035 -0.00000
45 0.5332 -0.00000
46 0.5732 -0.00000
47 0.5999 -0.00000
48 0.6168 -0.00000
49 0.6198 -0.00000
50 0.6530 -0.00000
51 0.6689 -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
19.739 27.547 -0.002 0.010 -0.000 -0.005 0.018 -0.001
27.547 38.449 -0.003 0.013 -0.001 -0.007 0.024 -0.001
-0.002 -0.003 4.378 0.003 -0.000 8.169 0.005 -0.000
0.010 0.013 0.003 4.379 0.002 0.005 8.169 0.005
-0.000 -0.001 -0.000 0.002 4.377 -0.000 0.005 8.167
-0.005 -0.007 8.169 0.005 -0.000 15.250 0.009 -0.000
0.018 0.024 0.005 8.169 0.005 0.009 15.250 0.008
-0.001 -0.001 -0.000 0.005 8.167 -0.000 0.008 15.246
pseudopotential strength for first ion, spin component: 2
19.680 27.465 -0.010 -0.009 -0.008 -0.019 -0.017 -0.014
27.465 38.335 -0.014 -0.012 -0.011 -0.026 -0.023 -0.020
-0.010 -0.014 4.357 -0.002 -0.002 8.128 -0.004 -0.004
-0.009 -0.012 -0.002 4.348 -0.002 -0.004 8.112 -0.004
-0.008 -0.011 -0.002 -0.002 4.356 -0.004 -0.004 8.126
-0.019 -0.026 8.128 -0.004 -0.004 15.174 -0.008 -0.007
-0.017 -0.023 -0.004 8.112 -0.004 -0.008 15.145 -0.008
-0.014 -0.020 -0.004 -0.004 8.126 -0.007 -0.008 15.171
total augmentation occupancy for first ion, spin component: 1
9.205 -4.597 -1.615 -1.337 -1.776 0.633 0.409 0.698
-4.597 2.596 1.135 0.820 1.232 -0.403 -0.199 -0.439
-1.615 1.135 5.200 -0.638 -0.406 -1.653 0.216 0.199
-1.337 0.820 -0.638 2.615 -0.529 0.216 -0.590 0.177
-1.776 1.232 -0.406 -0.529 4.894 0.198 0.177 -1.527
0.633 -0.403 -1.653 0.216 0.198 0.553 -0.065 -0.082
0.409 -0.199 0.216 -0.590 0.177 -0.065 0.156 -0.051
0.698 -0.439 0.199 0.177 -1.527 -0.082 -0.051 0.504
total augmentation occupancy for first ion, spin component: 2
0.568 -0.363 0.015 -0.050 0.011 -0.013 -0.019 -0.011
-0.363 0.299 0.071 0.253 0.072 -0.001 -0.007 -0.003
0.015 0.071 0.162 0.156 0.065 -0.044 -0.001 -0.004
-0.050 0.253 0.156 0.533 0.155 -0.004 -0.048 -0.004
0.011 0.072 0.065 0.155 0.157 -0.005 -0.001 -0.042
-0.013 -0.001 -0.044 -0.004 -0.005 0.015 -0.003 -0.000
-0.019 -0.007 -0.001 -0.048 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.86088 1770.02641 230.24404 224.96739 -379.94224 -306.88757
Hartree 1717.25514 2180.78046 1073.47395 119.54230 -296.60872 -224.87312
E(xc) -214.50508 -213.46949 -214.33827 0.77900 -0.08448 -0.25054
Local -3352.11907 -4492.99246 -1894.92429 -336.51374 671.60793 526.62320
n-local -85.77005 -84.28487 -95.19654 -1.73818 -3.28313 -1.78656
augment 13.03796 12.19074 16.42669 0.21117 0.71978 0.33838
Kinetic 848.61423 824.38001 879.99787 -7.23597 7.60084 6.65818
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6818413 -2.4250528 -3.3723933 0.0119659 0.0099823 -0.1780376
in kB -0.3580654 -0.3237804 -0.4502643 0.0015976 0.0013328 -0.0237707
external PRESSURE = -0.3773701 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.109E+03 -.506E+02 -.665E+02 0.109E+03 0.515E+02 0.650E+02 0.162E-01 -.839E+00 0.153E+01 -.450E-03 -.384E-02 0.902E-05
-.511E+02 0.353E+02 0.901E+02 0.500E+02 -.376E+02 -.893E+02 0.106E+01 0.237E+01 -.757E+00 0.370E-02 -.515E-03 -.108E-02
-.123E+03 -.132E+03 0.758E+01 0.124E+03 0.133E+03 -.748E+01 -.541E+00 -.681E+00 0.205E-02 0.285E-02 -.681E-03 -.362E-03
0.777E+02 0.162E+03 -.867E+02 -.825E+02 -.166E+03 0.899E+02 0.467E+01 0.437E+01 -.315E+01 -.199E-02 -.555E-02 0.797E-03
-.527E+02 -.111E+03 0.117E+02 0.539E+02 0.116E+03 -.120E+02 -.120E+01 -.421E+01 0.306E+00 -.341E-02 -.352E-02 0.367E-02
0.115E+03 -.166E+03 0.354E+00 -.117E+03 0.172E+03 -.880E+00 0.290E+01 -.646E+01 0.507E+00 -.507E-02 0.264E-02 0.106E-02
-.800E+01 0.160E+02 0.744E+02 0.761E+01 -.177E+02 -.797E+02 0.391E+00 0.158E+01 0.533E+01 0.329E-03 -.430E-03 -.891E-03
-.406E+02 -.455E+02 0.429E+02 0.432E+02 0.487E+02 -.470E+02 -.257E+01 -.317E+01 0.404E+01 0.638E-03 0.185E-03 -.281E-03
-.276E+02 -.380E+02 -.527E+02 0.281E+02 0.398E+02 0.579E+02 -.577E+00 -.181E+01 -.536E+01 0.525E-03 0.215E-03 0.419E-03
-.204E+02 0.744E+02 -.262E+02 0.229E+02 -.794E+02 0.276E+02 -.245E+01 0.497E+01 -.148E+01 -.769E-03 0.434E-05 -.168E-04
0.297E+02 0.258E-02 -.702E+02 -.317E+02 0.246E+01 0.749E+02 0.198E+01 -.246E+01 -.466E+01 -.341E-03 -.131E-02 -.180E-03
0.594E+02 0.401E+02 0.290E+02 -.639E+02 -.412E+02 -.324E+02 0.445E+01 0.105E+01 0.338E+01 0.138E-03 -.684E-03 0.527E-03
-.595E+02 0.861E+01 0.106E+01 0.644E+02 -.101E+02 -.104E+01 -.486E+01 0.152E+01 -.191E-01 -.107E-02 -.155E-03 0.386E-04
0.547E+01 -.376E+02 0.532E+02 -.610E+01 0.401E+02 -.578E+02 0.635E+00 -.253E+01 0.461E+01 -.156E-03 -.480E-03 0.835E-03
0.375E+01 -.466E+02 -.451E+02 -.422E+01 0.500E+02 0.492E+02 0.463E+00 -.335E+01 -.410E+01 -.466E-03 -.782E-03 -.583E-03
0.782E+02 -.156E+02 0.626E+01 -.839E+02 0.152E+02 -.677E+01 0.568E+01 0.360E+00 0.536E+00 -.943E-03 0.175E-03 0.129E-03
0.329E+01 -.557E+02 -.561E+02 -.211E+01 0.588E+02 0.608E+02 -.124E+01 -.297E+01 -.463E+01 -.872E-03 0.531E-03 0.352E-03
-.101E+01 -.544E+02 0.520E+02 0.308E+01 0.571E+02 -.565E+02 -.209E+01 -.273E+01 0.446E+01 -.888E-03 0.647E-03 -.184E-03
-.176E+03 0.136E+03 0.536E+02 0.204E+03 -.148E+03 -.718E+02 -.280E+02 0.121E+02 0.181E+02 -.304E-02 -.661E-02 -.406E-02
0.132E+03 0.162E+03 -.154E+02 -.155E+03 -.197E+03 0.189E+02 0.233E+02 0.352E+02 -.347E+01 0.865E-03 0.950E-04 0.188E-03
0.146E+03 0.574E+02 -.179E+02 -.164E+03 -.861E+02 0.186E+02 0.178E+02 0.286E+02 -.725E+00 -.101E-01 -.162E-02 0.395E-02
-----------------------------------------------------------------------------------------------
-.198E+02 -.609E+02 -.145E+02 0.568E-13 0.995E-13 0.462E-13 0.198E+02 0.609E+02 0.145E+02 -.205E-01 -.217E-01 0.434E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.82946 10.12978 10.63578 0.061674 0.113587 0.079713
6.79929 10.97596 9.28267 -0.022567 0.063810 0.018031
7.47771 12.09681 9.57300 0.063118 -0.049114 0.101019
4.97803 7.68148 11.31913 -0.131398 -0.100640 0.049272
24.51913 10.17792 9.69961 -0.016367 0.024524 -0.017415
3.70636 11.83225 10.46480 -0.030883 0.021765 -0.017357
6.71974 10.66294 8.23412 -0.003127 -0.112234 0.012655
7.96633 12.70086 8.80527 0.039072 0.012795 -0.048547
7.58381 12.44803 10.60686 -0.016399 0.012198 -0.085571
5.45191 6.73377 11.59993 0.093675 -0.041406 -0.017123
4.60351 8.17761 12.22825 0.015631 -0.004572 0.032149
4.12156 7.47958 10.66122 -0.042790 -0.027478 -0.042314
25.58992 9.84669 9.70384 0.024868 0.001319 -0.003783
24.39128 10.71574 8.73131 0.004812 -0.018995 0.022848
24.42749 10.88468 10.55606 -0.010069 -0.022745 -0.006653
2.61547 11.76087 10.36276 -0.005798 0.032875 0.019463
3.95479 12.40627 11.36983 -0.059533 0.047464 0.065178
4.12086 12.35909 9.59144 -0.017754 0.024936 -0.045465
5.94085 8.48952 10.63063 0.064805 0.074051 -0.109575
23.75921 9.05555 9.81207 0.000588 0.006524 0.000821
4.21682 10.50071 10.55239 -0.011558 -0.058661 -0.007346
-----------------------------------------------------------------------------------
total drift: 0.012549 -0.003206 -0.003879
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6849656631 eV
energy without entropy= -111.6657740168 energy(sigma->0) = -111.67856845
d Force = 0.3203693E-02[ 0.227E-02, 0.414E-02] d Energy = 0.3173383E-02 0.303E-04
d Force = 0.1319506E+01[ 0.132E+01, 0.131E+01] d Ewald = 0.1319512E+01-0.605E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003173 1 .order -0.003204 -0.004136 -0.002271
(g-gl).g = 0.155E-01 g.g = 0.172E-01 gl.gl = 0.114E-01
g(Force) = 0.172E-01 g(Stress)= 0.000E+00 ortho = 0.109E-03
gamma = 1.35189
trial = 0.23877
opt step = 0.52958 (harmonic = 0.52958) maximal distance =0.01203527
next E = -111.686379 (d E = -0.00459)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5942738E-03 (-0.4644860E-01)
number of electron 54.0000001 magnetization 1.7380494
augmentation part 2.3880818 magnetization 0.1744279
free energy = -0.111685563798E+03 energy without entropy= -0.111666153131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7268765E-03 (-0.1014632E-02)
number of electron 54.0000001 magnetization 1.7374014
augmentation part 2.3884799 magnetization 0.1839796
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6948
0.6948
free energy = -0.111686290674E+03 energy without entropy= -0.111665664198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1332515E-03 (-0.4827023E-04)
number of electron 54.0000001 magnetization 1.7376175
augmentation part 2.3868220 magnetization 0.1657444
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
1.0096 0.3463
free energy = -0.111686157423E+03 energy without entropy= -0.111668106958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6021086E-04 (-0.2297734E-04)
number of electron 54.0000001 magnetization 1.7380652
augmentation part 2.3873532 magnetization 0.1688692
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9282
1.3841 0.9211 0.4793
free energy = -0.111686217633E+03 energy without entropy= -0.111667423187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5351606E-04 (-0.3730809E-04)
number of electron 54.0000001 magnetization 1.7373659
augmentation part 2.3902828 magnetization 0.2041723
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8910
1.7250 1.0100 0.4144 0.4144
free energy = -0.111686271149E+03 energy without entropy= -0.111663324833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2506124E-03 (-0.1904158E-04)
number of electron 54.0000001 magnetization 1.7373617
augmentation part 2.3872393 magnetization 0.1680290
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
1.8641 1.8641 0.7922 0.3823 0.3823
free energy = -0.111686020537E+03 energy without entropy= -0.111667362156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2404836E-03 (-0.7229098E-05)
number of electron 54.0000001 magnetization 1.7373718
augmentation part 2.3874183 magnetization 0.1694408
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
2.0700 2.0700 0.9974 0.6885 0.3847 0.3847
free energy = -0.111686261021E+03 energy without entropy= -0.111667411530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 8) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3025948E-04 (-0.9192755E-05)
number of electron 54.0000001 magnetization 1.7373339
augmentation part 2.3879723 magnetization 0.1763626
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0250
2.0581 1.3585 1.3585 0.9655 0.6654 0.3844 0.3844
free energy = -0.111686291280E+03 energy without entropy= -0.111666591363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2438459E-04 (-0.6450997E-05)
number of electron 54.0000001 magnetization 1.7373401
augmentation part 2.3877804 magnetization 0.1742206
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
2.2476 1.8733 1.8733 0.3838 0.3838 0.9089 0.9089 0.6397
free energy = -0.111686315665E+03 energy without entropy= -0.111666890732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2089825E-05 (-0.6904675E-05)
number of electron 54.0000001 magnetization 1.7373401
augmentation part 2.3877804 magnetization 0.1742206
free energy = -0.111686313575E+03 energy without entropy= -0.111666936883E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3871 2 -59.2037 3 -59.4709 4 -59.9914 5 -59.2509
6 -60.0920 7 -42.6220 8 -42.6018 9 -42.5675 10 -42.3017
11 -42.3501 12 -42.2512 13 -42.1348 14 -41.4918 15 -41.4499
16 -42.3618 17 -42.3849 18 -42.3518 19 -81.1015 20 -79.6691
21 -81.1215
E-fermi : -4.5439 XC(G=0): -0.2822 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0116 1.00000
2 -25.5202 1.00000
3 -24.4097 1.00000
4 -19.4858 1.00000
5 -17.4880 1.00000
6 -17.1841 1.00000
7 -15.7002 1.00000
8 -14.7451 1.00000
9 -13.4225 1.00000
10 -12.2448 1.00000
11 -12.0617 1.00000
12 -11.4708 1.00000
13 -11.4066 1.00000
14 -11.1701 1.00000
15 -10.9054 1.00000
16 -10.7056 1.00000
17 -10.4456 1.00000
18 -10.3305 1.00000
19 -9.5179 1.00000
20 -9.0877 1.00000
21 -8.2036 1.00000
22 -7.9496 1.00000
23 -7.8227 1.00000
24 -7.5047 1.00000
25 -7.2946 1.00000
26 -6.4328 1.00000
27 -5.3765 1.00000
28 -4.6434 0.86880
29 -2.1544 -0.00000
30 -0.7007 -0.00000
31 -0.5921 -0.00000
32 -0.3591 -0.00000
33 -0.2574 -0.00000
34 -0.1316 -0.00000
35 -0.1078 -0.00000
36 0.1163 -0.00000
37 0.1459 -0.00000
38 0.1917 -0.00000
39 0.2572 -0.00000
40 0.3105 -0.00000
41 0.3184 -0.00000
42 0.3561 -0.00000
43 0.4051 -0.00000
44 0.4319 -0.00000
45 0.4558 -0.00000
46 0.5023 -0.00000
47 0.5356 -0.00000
48 0.5440 -0.00000
49 0.5675 -0.00000
50 0.5899 -0.00000
51 0.6206 -0.00000
52 0.6220 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9214 1.00000
2 -25.4310 1.00000
3 -23.5165 1.00000
4 -19.4450 1.00000
5 -17.4593 1.00000
6 -17.1639 1.00000
7 -15.3761 1.00000
8 -14.6762 1.00000
9 -13.3133 1.00000
10 -12.1948 1.00000
11 -11.9918 1.00000
12 -11.4218 1.00000
13 -11.3696 1.00000
14 -11.1326 1.00000
15 -10.8901 1.00000
16 -10.3915 1.00000
17 -10.2365 1.00000
18 -10.0614 1.00000
19 -9.0882 1.00000
20 -8.9309 1.00000
21 -8.0556 1.00000
22 -7.8408 1.00000
23 -7.7268 1.00000
24 -7.4573 1.00000
25 -7.2002 1.00000
26 -4.9720 1.00494
27 -4.4425 0.12626
28 -3.1040 -0.00000
29 -2.0987 -0.00000
30 -0.6103 -0.00000
31 -0.4864 -0.00000
32 -0.2603 -0.00000
33 -0.1649 -0.00000
34 -0.0630 -0.00000
35 0.0624 -0.00000
36 0.1737 -0.00000
37 0.2290 -0.00000
38 0.2883 -0.00000
39 0.3216 -0.00000
40 0.3579 -0.00000
41 0.4234 -0.00000
42 0.4333 -0.00000
43 0.4810 -0.00000
44 0.5006 -0.00000
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46 0.5682 -0.00000
47 0.5952 -0.00000
48 0.6125 -0.00000
49 0.6154 -0.00000
50 0.6494 -0.00000
51 0.6617 -0.00000
52 0.7077 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.739 27.547 -0.002 0.010 -0.001 -0.005 0.018 -0.001
27.547 38.448 -0.003 0.013 -0.001 -0.006 0.024 -0.002
-0.002 -0.003 4.378 0.003 -0.000 8.169 0.005 -0.000
0.010 0.013 0.003 4.378 0.003 0.005 8.169 0.005
-0.001 -0.001 -0.000 0.003 4.377 -0.000 0.005 8.167
-0.005 -0.006 8.169 0.005 -0.000 15.249 0.009 -0.000
0.018 0.024 0.005 8.169 0.005 0.009 15.250 0.008
-0.001 -0.002 -0.000 0.005 8.167 -0.000 0.008 15.246
pseudopotential strength for first ion, spin component: 2
19.679 27.464 -0.010 -0.009 -0.008 -0.018 -0.017 -0.015
27.464 38.334 -0.014 -0.012 -0.011 -0.026 -0.023 -0.021
-0.010 -0.014 4.356 -0.002 -0.002 8.128 -0.004 -0.004
-0.009 -0.012 -0.002 4.348 -0.002 -0.004 8.112 -0.004
-0.008 -0.011 -0.002 -0.002 4.356 -0.004 -0.004 8.126
-0.018 -0.026 8.128 -0.004 -0.004 15.174 -0.007 -0.007
-0.017 -0.023 -0.004 8.112 -0.004 -0.007 15.145 -0.008
-0.015 -0.021 -0.004 -0.004 8.126 -0.007 -0.008 15.171
total augmentation occupancy for first ion, spin component: 1
9.209 -4.601 -1.623 -1.332 -1.791 0.636 0.408 0.704
-4.601 2.600 1.140 0.818 1.242 -0.404 -0.198 -0.443
-1.623 1.140 5.203 -0.617 -0.425 -1.654 0.208 0.205
-1.332 0.818 -0.617 2.601 -0.524 0.208 -0.586 0.176
-1.791 1.242 -0.425 -0.524 4.911 0.205 0.176 -1.534
0.636 -0.404 -1.654 0.208 0.205 0.554 -0.063 -0.084
0.408 -0.198 0.208 -0.586 0.176 -0.063 0.155 -0.050
0.704 -0.443 0.205 0.176 -1.534 -0.084 -0.050 0.506
total augmentation occupancy for first ion, spin component: 2
0.567 -0.362 0.015 -0.049 0.011 -0.013 -0.019 -0.011
-0.362 0.298 0.071 0.252 0.072 -0.001 -0.007 -0.003
0.015 0.071 0.161 0.156 0.065 -0.044 -0.001 -0.004
-0.049 0.252 0.156 0.532 0.155 -0.004 -0.048 -0.004
0.011 0.072 0.065 0.155 0.156 -0.004 -0.001 -0.042
-0.013 -0.001 -0.044 -0.004 -0.004 0.015 -0.003 -0.000
-0.019 -0.007 -0.001 -0.048 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.33686 1770.49285 228.68170 223.18908 -377.02722 -307.18658
Hartree 1716.92334 2180.62141 1072.40481 118.95787 -295.32172 -225.50887
E(xc) -214.49831 -213.46157 -214.33026 0.77745 -0.07852 -0.25525
Local -3351.34522 -4493.15413 -1892.34450 -334.27208 667.60576 527.80255
n-local -85.73582 -84.25478 -95.21390 -1.74343 -3.28360 -1.73744
augment 13.03274 12.18295 16.42025 0.21533 0.72519 0.31794
Kinetic 848.57708 824.32675 879.97726 -7.17397 7.51051 6.53317
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7651764 -2.3023673 -3.4604956 -0.0497405 0.1304103 -0.0344909
in kB -0.3691919 -0.3074001 -0.4620273 -0.0066411 0.0174117 -0.0046050
external PRESSURE = -0.3795398 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.109E+03 -.509E+02 -.667E+02 0.109E+03 0.518E+02 0.653E+02 0.588E-01 -.759E+00 0.147E+01 -.106E-02 -.490E-02 0.354E-03
-.508E+02 0.357E+02 0.896E+02 0.497E+02 -.381E+02 -.889E+02 0.981E+00 0.233E+01 -.768E+00 0.386E-02 -.831E-03 -.101E-02
-.123E+03 -.133E+03 0.762E+01 0.124E+03 0.134E+03 -.752E+01 -.441E+00 -.617E+00 -.101E-01 0.302E-02 -.924E-03 -.231E-03
0.770E+02 0.162E+03 -.864E+02 -.817E+02 -.166E+03 0.895E+02 0.467E+01 0.439E+01 -.317E+01 -.267E-02 -.698E-02 0.125E-02
-.525E+02 -.111E+03 0.115E+02 0.537E+02 0.115E+03 -.118E+02 -.118E+01 -.425E+01 0.263E+00 -.386E-02 -.394E-02 0.511E-02
0.115E+03 -.166E+03 0.565E+00 -.118E+03 0.172E+03 -.112E+01 0.291E+01 -.647E+01 0.512E+00 -.635E-02 0.288E-02 0.147E-02
-.808E+01 0.163E+02 0.743E+02 0.770E+01 -.180E+02 -.795E+02 0.387E+00 0.161E+01 0.531E+01 0.296E-03 -.586E-03 -.975E-03
-.408E+02 -.451E+02 0.429E+02 0.434E+02 0.482E+02 -.468E+02 -.258E+01 -.311E+01 0.401E+01 0.735E-03 0.201E-03 -.297E-03
-.276E+02 -.382E+02 -.524E+02 0.282E+02 0.400E+02 0.576E+02 -.598E+00 -.184E+01 -.532E+01 0.560E-03 0.259E-03 0.562E-03
-.207E+02 0.744E+02 -.261E+02 0.233E+02 -.795E+02 0.275E+02 -.249E+01 0.500E+01 -.148E+01 -.963E-03 -.126E-03 0.587E-04
0.296E+02 0.236E-01 -.703E+02 -.316E+02 0.248E+01 0.751E+02 0.198E+01 -.248E+01 -.470E+01 -.495E-03 -.163E-02 -.104E-03
0.595E+02 0.401E+02 0.290E+02 -.640E+02 -.412E+02 -.325E+02 0.447E+01 0.106E+01 0.341E+01 0.496E-04 -.915E-03 0.663E-03
-.594E+02 0.865E+01 0.110E+01 0.642E+02 -.101E+02 -.109E+01 -.484E+01 0.152E+01 -.127E-01 -.118E-02 -.155E-03 0.899E-04
0.547E+01 -.376E+02 0.532E+02 -.611E+01 0.401E+02 -.578E+02 0.635E+00 -.252E+01 0.462E+01 -.136E-03 -.473E-03 0.101E-02
0.380E+01 -.467E+02 -.451E+02 -.429E+01 0.501E+02 0.493E+02 0.470E+00 -.337E+01 -.413E+01 -.568E-03 -.832E-03 -.570E-03
0.781E+02 -.156E+02 0.631E+01 -.837E+02 0.153E+02 -.683E+01 0.566E+01 0.353E+00 0.538E+00 -.111E-02 0.157E-03 0.211E-03
0.327E+01 -.558E+02 -.560E+02 -.209E+01 0.588E+02 0.607E+02 -.124E+01 -.298E+01 -.462E+01 -.114E-02 0.538E-03 0.407E-03
-.115E+01 -.542E+02 0.520E+02 0.322E+01 0.570E+02 -.565E+02 -.210E+01 -.272E+01 0.446E+01 -.119E-02 0.673E-03 -.870E-04
-.176E+03 0.136E+03 0.542E+02 0.203E+03 -.148E+03 -.725E+02 -.279E+02 0.122E+02 0.182E+02 -.412E-02 -.860E-02 -.438E-02
0.131E+03 0.162E+03 -.152E+02 -.155E+03 -.197E+03 0.186E+02 0.232E+02 0.351E+02 -.340E+01 0.983E-03 0.373E-03 0.463E-03
0.146E+03 0.574E+02 -.184E+02 -.164E+03 -.860E+02 0.192E+02 0.178E+02 0.286E+02 -.788E+00 -.125E-01 -.211E-02 0.492E-02
-----------------------------------------------------------------------------------------------
-.198E+02 -.610E+02 -.144E+02 0.284E-13 -.995E-13 0.711E-13 0.198E+02 0.610E+02 0.144E+02 -.279E-01 -.279E-01 0.892E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.82406 10.13064 10.63856 0.141896 0.142470 0.039382
6.80133 10.97634 9.28491 -0.161057 -0.087478 0.012196
7.47697 12.09589 9.57262 0.229797 0.147970 0.086586
4.97782 7.67936 11.31861 -0.029794 -0.023173 -0.031505
24.51914 10.17914 9.70033 0.007930 -0.074752 -0.043052
3.70284 11.83413 10.46627 -0.048793 0.035420 -0.041542
6.72243 10.65695 8.23715 0.005920 -0.095023 0.042048
7.97293 12.69616 8.80205 -0.013436 -0.038607 0.017552
7.58661 12.45363 10.60541 -0.042500 -0.013606 -0.122523
5.45558 6.73537 11.59617 0.118606 -0.106125 0.003574
4.60629 8.17412 12.22674 -0.010925 0.027944 0.089825
4.12331 7.47717 10.66175 -0.092500 -0.039132 -0.074884
25.59102 9.84606 9.70329 -0.017906 0.019540 -0.003710
24.39141 10.71581 8.73191 0.002951 -0.014545 0.014609
24.42665 10.88445 10.55523 -0.015349 0.006763 0.031564
2.61058 11.76365 10.36319 0.041247 0.034364 0.020959
3.95146 12.40959 11.37031 -0.062990 0.045600 0.067814
4.12048 12.35908 9.59235 -0.037237 0.018811 -0.029832
5.94018 8.49123 10.62686 0.001264 0.025154 -0.064855
23.75927 9.05443 9.81136 0.026804 0.054007 -0.002169
4.21314 10.50288 10.55590 -0.043928 -0.065602 -0.012036
-----------------------------------------------------------------------------------
total drift: 0.010857 -0.002682 -0.005412
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6863135750 eV
energy without entropy= -111.6669368834 energy(sigma->0) = -111.67985468
d Force = 0.1375212E-02[-0.158E-04, 0.277E-02] d Energy = 0.1347912E-02 0.273E-04
d Force = 0.1619939E+01[ 0.163E+01, 0.161E+01] d Ewald = 0.1619950E+01-0.111E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2574067E-02 (-0.4342117E-01)
number of electron 54.0000009 magnetization 1.7377915
augmentation part 2.3859697 magnetization 0.1682097
free energy = -0.111688889732E+03 energy without entropy= -0.111670256303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5900947E-03 (-0.9217624E-03)
number of electron 54.0000009 magnetization 1.7374486
augmentation part 2.3863499 magnetization 0.1800315
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6044
0.6044
free energy = -0.111689479826E+03 energy without entropy= -0.111669148573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4289341E-05 (-0.4081405E-04)
number of electron 54.0000009 magnetization 1.7374899
augmentation part 2.3855924 magnetization 0.1728205
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8895
1.2472 0.5318
free energy = -0.111689484116E+03 energy without entropy= -0.111670481675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7269565E-04 (-0.1208610E-04)
number of electron 54.0000009 magnetization 1.7382338
augmentation part 2.3847851 magnetization 0.1595598
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8634
1.3502 0.6200 0.6200
free energy = -0.111689556811E+03 energy without entropy= -0.111671920054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8711370E-04 (-0.2110187E-04)
number of electron 54.0000009 magnetization 1.7378430
augmentation part 2.3880982 magnetization 0.1983798
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9724
2.1971 0.9266 0.3830 0.3830
free energy = -0.111689469697E+03 energy without entropy= -0.111667124706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5776934E-04 (-0.1374776E-04)
number of electron 54.0000009 magnetization 1.7377792
augmentation part 2.3863141 magnetization 0.1788952
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9774
2.3156 0.9899 0.8013 0.3902 0.3902
free energy = -0.111689411928E+03 energy without entropy= -0.111669481346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1420568E-03 (-0.2214426E-05)
number of electron 54.0000009 magnetization 1.7378087
augmentation part 2.3858203 magnetization 0.1731903
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0334
2.4086 1.1853 1.1853 0.6455 0.3880 0.3880
free energy = -0.111689553985E+03 energy without entropy= -0.111670309320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4141066E-04 (-0.2520737E-06)
number of electron 54.0000009 magnetization 1.7377817
augmentation part 2.3859683 magnetization 0.1750272
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0160
2.4284 1.2813 1.2813 0.3857 0.3857 0.6748 0.6748
free energy = -0.111689595396E+03 energy without entropy= -0.111670123932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 9) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9908807E-05 (-0.2681374E-06)
number of electron 54.0000009 magnetization 1.7377817
augmentation part 2.3859683 magnetization 0.1750272
free energy = -0.111689605304E+03 energy without entropy= -0.111670247654E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3810 2 -59.2039 3 -59.4703 4 -59.9929 5 -59.2541
6 -60.0927 7 -42.6170 8 -42.5939 9 -42.5929 10 -42.3055
11 -42.3604 12 -42.2638 13 -42.1348 14 -41.4986 15 -41.4558
16 -42.3657 17 -42.3737 18 -42.3484 19 -81.0851 20 -79.6739
21 -81.1141
E-fermi : -4.5475 XC(G=0): -0.2809 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9855 1.00000
2 -25.4921 1.00000
3 -24.4155 1.00000
4 -19.4638 1.00000
5 -17.4806 1.00000
6 -17.1817 1.00000
7 -15.7035 1.00000
8 -14.7504 1.00000
9 -13.4087 1.00000
10 -12.2246 1.00000
11 -12.0485 1.00000
12 -11.4596 1.00000
13 -11.3956 1.00000
14 -11.1616 1.00000
15 -10.8994 1.00000
16 -10.7109 1.00000
17 -10.4375 1.00000
18 -10.3353 1.00000
19 -9.5221 1.00000
20 -9.0936 1.00000
21 -8.2052 1.00000
22 -7.9492 1.00000
23 -7.8193 1.00000
24 -7.4917 1.00000
25 -7.2899 1.00000
26 -6.4376 1.00000
27 -5.3801 1.00000
28 -4.6470 0.86886
29 -2.1663 -0.00000
30 -0.6978 -0.00000
31 -0.5878 -0.00000
32 -0.3524 -0.00000
33 -0.2498 -0.00000
34 -0.1246 -0.00000
35 -0.1068 -0.00000
36 0.1304 -0.00000
37 0.1579 -0.00000
38 0.2011 -0.00000
39 0.2694 -0.00000
40 0.3270 -0.00000
41 0.3400 -0.00000
42 0.3764 -0.00000
43 0.4272 -0.00000
44 0.4540 -0.00000
45 0.4814 -0.00000
46 0.5172 -0.00000
47 0.5528 -0.00000
48 0.5760 -0.00000
49 0.5936 -0.00000
50 0.6147 -0.00000
51 0.6343 -0.00000
52 0.6409 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8947 1.00000
2 -25.4027 1.00000
3 -23.5218 1.00000
4 -19.4231 1.00000
5 -17.4522 1.00000
6 -17.1615 1.00000
7 -15.3793 1.00000
8 -14.6815 1.00000
9 -13.2986 1.00000
10 -12.1744 1.00000
11 -11.9790 1.00000
12 -11.4101 1.00000
13 -11.3593 1.00000
14 -11.1244 1.00000
15 -10.8842 1.00000
16 -10.3846 1.00000
17 -10.2414 1.00000
18 -10.0658 1.00000
19 -9.0921 1.00000
20 -8.9354 1.00000
21 -8.0568 1.00000
22 -7.8391 1.00000
23 -7.7216 1.00000
24 -7.4462 1.00000
25 -7.1949 1.00000
26 -4.9755 1.00496
27 -4.4461 0.12618
28 -3.1091 -0.00000
29 -2.1108 -0.00000
30 -0.6195 -0.00000
31 -0.4887 -0.00000
32 -0.2701 -0.00000
33 -0.1812 -0.00000
34 -0.0766 -0.00000
35 0.0468 -0.00000
36 0.1521 -0.00000
37 0.2043 -0.00000
38 0.2777 -0.00000
39 0.3056 -0.00000
40 0.3471 -0.00000
41 0.3902 -0.00000
42 0.4086 -0.00000
43 0.4603 -0.00000
44 0.4792 -0.00000
45 0.5093 -0.00000
46 0.5426 -0.00000
47 0.5712 -0.00000
48 0.5870 -0.00000
49 0.5979 -0.00000
50 0.6383 -0.00000
51 0.6430 -0.00000
52 0.6919 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.738 27.545 -0.002 0.010 -0.001 -0.004 0.018 -0.002
27.545 38.446 -0.003 0.013 -0.001 -0.006 0.025 -0.002
-0.002 -0.003 4.378 0.003 -0.000 8.168 0.005 -0.000
0.010 0.013 0.003 4.378 0.002 0.005 8.168 0.005
-0.001 -0.001 -0.000 0.002 4.377 -0.000 0.005 8.166
-0.004 -0.006 8.168 0.005 -0.000 15.249 0.009 -0.000
0.018 0.025 0.005 8.168 0.005 0.009 15.249 0.008
-0.002 -0.002 -0.000 0.005 8.166 -0.000 0.008 15.245
pseudopotential strength for first ion, spin component: 2
19.678 27.463 -0.010 -0.009 -0.008 -0.018 -0.016 -0.015
27.463 38.332 -0.013 -0.012 -0.011 -0.025 -0.023 -0.021
-0.010 -0.013 4.356 -0.002 -0.002 8.127 -0.004 -0.004
-0.009 -0.012 -0.002 4.348 -0.002 -0.004 8.112 -0.004
-0.008 -0.011 -0.002 -0.002 4.355 -0.004 -0.004 8.126
-0.018 -0.025 8.127 -0.004 -0.004 15.173 -0.007 -0.007
-0.016 -0.023 -0.004 8.112 -0.004 -0.007 15.144 -0.008
-0.015 -0.021 -0.004 -0.004 8.126 -0.007 -0.008 15.170
total augmentation occupancy for first ion, spin component: 1
9.186 -4.587 -1.615 -1.345 -1.780 0.633 0.413 0.700
-4.587 2.591 1.134 0.826 1.235 -0.403 -0.202 -0.440
-1.615 1.134 5.183 -0.603 -0.423 -1.646 0.203 0.204
-1.345 0.826 -0.603 2.599 -0.527 0.203 -0.585 0.177
-1.780 1.235 -0.423 -0.527 4.906 0.204 0.177 -1.532
0.633 -0.403 -1.646 0.203 0.204 0.551 -0.061 -0.084
0.413 -0.202 0.203 -0.585 0.177 -0.061 0.155 -0.051
0.700 -0.440 0.204 0.177 -1.532 -0.084 -0.051 0.506
total augmentation occupancy for first ion, spin component: 2
0.567 -0.362 0.015 -0.049 0.011 -0.013 -0.019 -0.011
-0.362 0.298 0.071 0.253 0.071 -0.001 -0.007 -0.003
0.015 0.071 0.161 0.156 0.064 -0.044 -0.001 -0.004
-0.049 0.253 0.156 0.534 0.154 -0.004 -0.048 -0.004
0.011 0.071 0.064 0.154 0.155 -0.004 -0.001 -0.042
-0.013 -0.001 -0.044 -0.004 -0.004 0.015 -0.003 -0.000
-0.019 -0.007 -0.001 -0.048 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.99883 1768.88974 227.88094 222.29127 -374.66638 -307.59411
Hartree 1716.52568 2179.84388 1071.11681 118.62502 -294.09334 -225.83057
E(xc) -214.45901 -213.42466 -214.29244 0.77557 -0.07462 -0.25683
Local -3350.63383 -4490.95466 -1890.13258 -333.18784 664.14765 528.53846
n-local -85.67765 -84.19522 -95.15193 -1.74066 -3.26747 -1.74195
augment 13.02945 12.18027 16.41336 0.21692 0.72025 0.31886
Kinetic 848.32938 824.13359 879.76132 -7.14604 7.33400 6.56569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9430020 -2.5829058 -3.4603754 -0.1657467 0.1000957 -0.0004496
in kB -0.3929343 -0.3448561 -0.4620113 -0.0221296 0.0133643 -0.0000600
external PRESSURE = -0.3999339 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.108E+03 -.512E+02 -.675E+02 0.109E+03 0.521E+02 0.660E+02 0.191E-01 -.748E+00 0.151E+01 -.802E-05 -.307E-03 0.123E-02
-.508E+02 0.350E+02 0.893E+02 0.497E+02 -.373E+02 -.885E+02 0.102E+01 0.236E+01 -.757E+00 0.422E-03 -.372E-03 0.118E-02
-.123E+03 -.132E+03 0.787E+01 0.123E+03 0.133E+03 -.785E+01 -.466E+00 -.673E+00 -.778E-01 0.118E-02 0.219E-03 0.123E-02
0.765E+02 0.161E+03 -.861E+02 -.811E+02 -.166E+03 0.891E+02 0.468E+01 0.440E+01 -.317E+01 -.729E-03 -.195E-02 0.125E-02
-.526E+02 -.111E+03 0.114E+02 0.538E+02 0.115E+03 -.117E+02 -.118E+01 -.425E+01 0.260E+00 0.213E-03 0.868E-03 0.139E-02
0.114E+03 -.165E+03 0.744E+00 -.117E+03 0.172E+03 -.130E+01 0.292E+01 -.646E+01 0.545E+00 -.986E-03 -.405E-04 0.907E-03
-.825E+01 0.165E+02 0.741E+02 0.788E+01 -.182E+02 -.794E+02 0.372E+00 0.164E+01 0.530E+01 0.128E-03 -.951E-04 0.104E-03
-.409E+02 -.448E+02 0.430E+02 0.435E+02 0.478E+02 -.470E+02 -.259E+01 -.308E+01 0.402E+01 0.243E-03 -.540E-04 0.276E-03
-.276E+02 -.384E+02 -.524E+02 0.281E+02 0.403E+02 0.577E+02 -.600E+00 -.187E+01 -.535E+01 0.120E-03 -.254E-04 0.149E-03
-.210E+02 0.743E+02 -.259E+02 0.237E+02 -.794E+02 0.274E+02 -.253E+01 0.498E+01 -.146E+01 -.191E-03 -.194E-03 0.209E-03
0.294E+02 0.646E-01 -.703E+02 -.314E+02 0.245E+01 0.752E+02 0.197E+01 -.248E+01 -.471E+01 -.457E-04 -.362E-03 0.199E-03
0.594E+02 0.402E+02 0.290E+02 -.640E+02 -.413E+02 -.325E+02 0.448E+01 0.106E+01 0.342E+01 -.688E-04 -.366E-03 0.294E-03
-.594E+02 0.864E+01 0.112E+01 0.642E+02 -.101E+02 -.111E+01 -.483E+01 0.152E+01 -.942E-02 0.164E-03 0.106E-03 -.168E-04
0.548E+01 -.377E+02 0.533E+02 -.611E+01 0.402E+02 -.579E+02 0.636E+00 -.253E+01 0.463E+01 0.971E-04 0.220E-03 -.150E-04
0.386E+01 -.467E+02 -.451E+02 -.434E+01 0.501E+02 0.493E+02 0.477E+00 -.337E+01 -.413E+01 -.856E-04 0.193E-03 0.138E-03
0.780E+02 -.156E+02 0.633E+01 -.836E+02 0.153E+02 -.685E+01 0.566E+01 0.349E+00 0.537E+00 -.224E-03 0.334E-04 0.169E-03
0.327E+01 -.558E+02 -.559E+02 -.211E+01 0.588E+02 0.606E+02 -.124E+01 -.297E+01 -.461E+01 -.151E-03 0.694E-04 0.233E-03
-.130E+01 -.541E+02 0.520E+02 0.337E+01 0.568E+02 -.565E+02 -.212E+01 -.270E+01 0.445E+01 -.235E-03 0.617E-04 0.214E-03
-.175E+03 0.136E+03 0.546E+02 0.202E+03 -.149E+03 -.730E+02 -.278E+02 0.122E+02 0.183E+02 -.108E-02 -.142E-02 0.909E-03
0.131E+03 0.162E+03 -.151E+02 -.155E+03 -.197E+03 0.185E+02 0.232E+02 0.351E+02 -.339E+01 -.289E-03 0.176E-03 0.268E-03
0.146E+03 0.573E+02 -.189E+02 -.164E+03 -.859E+02 0.198E+02 0.178E+02 0.286E+02 -.814E+00 -.165E-02 -.610E-03 0.226E-02
-----------------------------------------------------------------------------------------------
-.199E+02 -.611E+02 -.145E+02 -.284E-13 0.568E-13 0.178E-13 0.199E+02 0.611E+02 0.145E+02 -.317E-02 -.384E-02 0.126E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.82150 10.13342 10.64150 0.130579 0.107003 0.019148
6.80075 10.97541 9.28699 -0.076885 0.054417 0.059836
7.47963 12.09722 9.57354 0.142628 -0.022310 -0.061209
4.97722 7.67722 11.31772 0.069647 0.027336 -0.073357
24.51925 10.17910 9.70032 0.021816 -0.085550 -0.035616
3.69914 11.83624 10.46692 -0.008087 0.035100 -0.012707
6.72480 10.65050 8.24034 0.008376 -0.080842 0.053853
7.97836 12.69161 8.79956 -0.017809 -0.042049 0.033510
7.58838 12.45821 10.60242 -0.040174 0.009105 -0.045266
5.46040 6.73521 11.59303 0.105083 -0.104093 0.002598
4.60850 8.17156 12.22674 -0.018930 0.029836 0.092896
4.12348 7.47457 10.66113 -0.105343 -0.042772 -0.078741
25.59170 9.84582 9.70276 -0.033404 0.026510 0.000517
24.39157 10.71567 8.73263 0.000671 -0.005067 -0.004091
24.42572 10.88435 10.55497 -0.010309 0.005759 0.036178
2.60701 11.76651 10.36386 0.039491 0.030835 0.014804
3.94773 12.41308 11.37170 -0.070732 0.024412 0.034161
4.11963 12.35934 9.59270 -0.051075 0.014967 -0.017835
5.93963 8.49304 10.62273 -0.067394 0.004571 -0.008863
23.75970 9.05425 9.81072 0.024853 0.049224 0.000001
4.20939 10.50380 10.55871 -0.043005 -0.036395 -0.009817
-----------------------------------------------------------------------------------
total drift: 0.013603 -0.001143 -0.008679
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6896053044 eV
energy without entropy= -111.6702476544 energy(sigma->0) = -111.68315275
d Force = 0.3255242E-02[ 0.241E-02, 0.410E-02] d Energy = 0.3291729E-02-0.365E-04
d Force = 0.2741822E+01[ 0.275E+01, 0.274E+01] d Ewald = 0.2741828E+01-0.599E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003292 1 .order -0.003255 -0.004097 -0.002414
(g-gl).g = 0.143E-01 g.g = 0.138E-01 gl.gl = 0.172E-01
g(Force) = 0.138E-01 g(Stress)= 0.000E+00 ortho =-0.543E-04
gamma = 0.83329
trial = 0.29693
opt step = 0.72294 (harmonic = 0.72294) maximal distance =0.01322204
next E = -111.691300 (d E = -0.00499)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4098127E-03 (-0.8929277E-01)
number of electron 54.0000020 magnetization 1.7385471
augmentation part 2.3831653 magnetization 0.1647742
free energy = -0.111690005208E+03 energy without entropy= -0.111671912395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1139422E-02 (-0.1897158E-02)
number of electron 54.0000020 magnetization 1.7381227
augmentation part 2.3837768 magnetization 0.1817416
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6030
0.6030
free energy = -0.111691144630E+03 energy without entropy= -0.111670593965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2221570E-04 (-0.8276311E-04)
number of electron 54.0000020 magnetization 1.7381861
augmentation part 2.3827799 magnetization 0.1727929
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
1.2564 0.5532
free energy = -0.111691122414E+03 energy without entropy= -0.111672312515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1380300E-03 (-0.2649796E-04)
number of electron 54.0000020 magnetization 1.7390987
augmentation part 2.3812976 magnetization 0.1499832
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
1.3279 0.5657 0.5657
free energy = -0.111691260444E+03 energy without entropy= -0.111674907413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2088183E-03 (-0.3139267E-04)
number of electron 54.0000020 magnetization 1.7388632
augmentation part 2.3851910 magnetization 0.1955067
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9666
2.1644 0.9256 0.3882 0.3882
free energy = -0.111691051626E+03 energy without entropy= -0.111669094322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8210905E-04 (-0.1865891E-04)
number of electron 54.0000020 magnetization 1.7387901
augmentation part 2.3837593 magnetization 0.1812966
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9814
2.2660 1.0461 0.8049 0.3951 0.3951
free energy = -0.111691133735E+03 energy without entropy= -0.111671042217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9942249E-04 (-0.4274039E-05)
number of electron 54.0000020 magnetization 1.7389184
augmentation part 2.3829580 magnetization 0.1722722
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
2.4124 1.5161 1.1483 0.6647 0.3926 0.3926
free energy = -0.111691233158E+03 energy without entropy= -0.111672246831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6682676E-04 (-0.7441765E-06)
number of electron 54.0000020 magnetization 1.7389038
augmentation part 2.3832659 magnetization 0.1759259
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0417
2.4011 1.3571 1.3571 0.3903 0.3903 0.7570 0.6387
free energy = -0.111691299984E+03 energy without entropy= -0.111671866358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1411658E-04 (-0.1377775E-05)
number of electron 54.0000020 magnetization 1.7389077
augmentation part 2.3830961 magnetization 0.1739861
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9794
2.3586 1.0533 1.0533 0.9818 0.9818 0.3905 0.3905 0.6256
free energy = -0.111691314101E+03 energy without entropy= -0.111672130010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9643741E-06 (-0.3114374E-06)
number of electron 54.0000020 magnetization 1.7389077
augmentation part 2.3830961 magnetization 0.1739861
free energy = -0.111691315065E+03 energy without entropy= -0.111672102622E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3722 2 -59.2054 3 -59.4710 4 -59.9925 5 -59.2590
6 -60.0938 7 -42.6107 8 -42.5834 9 -42.6307 10 -42.3081
11 -42.3735 12 -42.2800 13 -42.1345 14 -41.5165 15 -41.4566
16 -42.3705 17 -42.3573 18 -42.3437 19 -81.0597 20 -79.6812
21 -81.1044
E-fermi : -4.5527 XC(G=0): -0.2790 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9487 1.00000
2 -25.4501 1.00000
3 -24.4242 1.00000
4 -19.4333 1.00000
5 -17.4693 1.00000
6 -17.1769 1.00000
7 -15.7084 1.00000
8 -14.7587 1.00000
9 -13.3888 1.00000
10 -12.1947 1.00000
11 -12.0301 1.00000
12 -11.4431 1.00000
13 -11.3795 1.00000
14 -11.1483 1.00000
15 -10.8896 1.00000
16 -10.7188 1.00000
17 -10.4266 1.00000
18 -10.3424 1.00000
19 -9.5285 1.00000
20 -9.1018 1.00000
21 -8.2065 1.00000
22 -7.9476 1.00000
23 -7.8148 1.00000
24 -7.4729 1.00000
25 -7.2825 1.00000
26 -6.4450 1.00000
27 -5.3858 1.00000
28 -4.6525 0.86959
29 -2.1842 -0.00000
30 -0.6974 -0.00000
31 -0.5831 -0.00000
32 -0.3475 -0.00000
33 -0.2464 -0.00000
34 -0.1223 -0.00000
35 -0.1078 -0.00000
36 0.1397 -0.00000
37 0.1703 -0.00000
38 0.2092 -0.00000
39 0.2801 -0.00000
40 0.3335 -0.00000
41 0.3587 -0.00000
42 0.3886 -0.00000
43 0.4367 -0.00000
44 0.4692 -0.00000
45 0.4917 -0.00000
46 0.5290 -0.00000
47 0.5644 -0.00000
48 0.5905 -0.00000
49 0.6111 -0.00000
50 0.6328 -0.00000
51 0.6496 -0.00000
52 0.6562 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8571 1.00000
2 -25.3604 1.00000
3 -23.5296 1.00000
4 -19.3927 1.00000
5 -17.4412 1.00000
6 -17.1569 1.00000
7 -15.3840 1.00000
8 -14.6898 1.00000
9 -13.2773 1.00000
10 -12.1444 1.00000
11 -11.9613 1.00000
12 -11.3932 1.00000
13 -11.3440 1.00000
14 -11.1117 1.00000
15 -10.8746 1.00000
16 -10.3753 1.00000
17 -10.2485 1.00000
18 -10.0723 1.00000
19 -9.0978 1.00000
20 -8.9416 1.00000
21 -8.0571 1.00000
22 -7.8362 1.00000
23 -7.7149 1.00000
24 -7.4297 1.00000
25 -7.1866 1.00000
26 -4.9808 1.00495
27 -4.4511 0.12546
28 -3.1163 -0.00000
29 -2.1287 -0.00000
30 -0.6225 -0.00000
31 -0.4875 -0.00000
32 -0.2714 -0.00000
33 -0.1864 -0.00000
34 -0.0822 -0.00000
35 0.0376 -0.00000
36 0.1399 -0.00000
37 0.1919 -0.00000
38 0.2697 -0.00000
39 0.2910 -0.00000
40 0.3367 -0.00000
41 0.3826 -0.00000
42 0.3993 -0.00000
43 0.4521 -0.00000
44 0.4697 -0.00000
45 0.4958 -0.00000
46 0.5278 -0.00000
47 0.5621 -0.00000
48 0.5778 -0.00000
49 0.5856 -0.00000
50 0.6259 -0.00000
51 0.6314 -0.00000
52 0.6786 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.544 -0.002 0.010 -0.001 -0.004 0.018 -0.002
27.544 38.444 -0.003 0.014 -0.001 -0.005 0.025 -0.002
-0.002 -0.003 4.378 0.003 -0.000 8.168 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.168 0.005
-0.001 -0.001 -0.000 0.002 4.377 -0.000 0.005 8.166
-0.004 -0.005 8.168 0.005 -0.000 15.248 0.009 -0.000
0.018 0.025 0.005 8.168 0.005 0.009 15.248 0.008
-0.002 -0.002 -0.000 0.005 8.166 -0.000 0.008 15.244
pseudopotential strength for first ion, spin component: 2
19.677 27.461 -0.009 -0.009 -0.008 -0.017 -0.016 -0.015
27.461 38.329 -0.013 -0.012 -0.011 -0.024 -0.022 -0.021
-0.009 -0.013 4.356 -0.002 -0.002 8.127 -0.004 -0.004
-0.009 -0.012 -0.002 4.347 -0.002 -0.004 8.111 -0.004
-0.008 -0.011 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.017 -0.024 8.127 -0.004 -0.004 15.172 -0.007 -0.007
-0.016 -0.022 -0.004 8.111 -0.004 -0.007 15.143 -0.008
-0.015 -0.021 -0.004 -0.004 8.125 -0.007 -0.008 15.169
total augmentation occupancy for first ion, spin component: 1
9.151 -4.565 -1.602 -1.363 -1.764 0.629 0.421 0.694
-4.565 2.578 1.125 0.837 1.225 -0.400 -0.206 -0.437
-1.602 1.125 5.153 -0.583 -0.420 -1.635 0.196 0.203
-1.363 0.837 -0.583 2.598 -0.530 0.195 -0.585 0.178
-1.764 1.225 -0.420 -0.530 4.900 0.203 0.178 -1.530
0.629 -0.400 -1.635 0.195 0.203 0.546 -0.058 -0.083
0.421 -0.206 0.196 -0.585 0.178 -0.058 0.155 -0.051
0.694 -0.437 0.203 0.178 -1.530 -0.083 -0.051 0.505
total augmentation occupancy for first ion, spin component: 2
0.567 -0.362 0.015 -0.050 0.012 -0.013 -0.019 -0.011
-0.362 0.297 0.070 0.254 0.070 -0.001 -0.007 -0.003
0.015 0.070 0.161 0.156 0.064 -0.044 -0.001 -0.004
-0.050 0.254 0.156 0.537 0.154 -0.004 -0.049 -0.004
0.012 0.070 0.064 0.154 0.155 -0.004 -0.001 -0.042
-0.013 -0.001 -0.044 -0.004 -0.004 0.015 -0.003 -0.000
-0.019 -0.007 -0.001 -0.049 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.52156 1766.56068 226.73345 220.99944 -371.26915 -308.17880
Hartree 1715.93583 2178.74318 1069.28571 118.14202 -292.28330 -226.34842
E(xc) -214.40196 -213.37085 -214.23845 0.77245 -0.06764 -0.26123
Local -3349.59979 -4487.79669 -1886.97769 -331.61528 659.06597 529.74035
n-local -85.58716 -84.12211 -95.05038 -1.73687 -3.25986 -1.71812
augment 13.02343 12.17732 16.40040 0.21836 0.72160 0.30602
Kinetic 847.96619 823.86592 879.42880 -7.11079 7.16302 6.50412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1977454 -2.9984093 -3.4740094 -0.3306734 0.0706358 0.0439209
in kB -0.4269463 -0.4003320 -0.4638316 -0.0441498 0.0094309 0.0058641
external PRESSURE = -0.4303699 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.108E+03 -.516E+02 -.686E+02 0.108E+03 0.524E+02 0.670E+02 -.390E-01 -.749E+00 0.157E+01 0.111E-02 0.216E-03 0.209E-02
-.508E+02 0.340E+02 0.889E+02 0.498E+02 -.362E+02 -.881E+02 0.108E+01 0.241E+01 -.746E+00 0.784E-03 -.800E-03 0.240E-02
-.122E+03 -.131E+03 0.823E+01 0.123E+03 0.132E+03 -.833E+01 -.502E+00 -.751E+00 -.175E+00 0.193E-02 0.186E-03 0.213E-02
0.757E+02 0.161E+03 -.856E+02 -.802E+02 -.165E+03 0.886E+02 0.469E+01 0.441E+01 -.317E+01 -.115E-03 -.178E-02 0.141E-02
-.527E+02 -.111E+03 0.112E+02 0.539E+02 0.115E+03 -.115E+02 -.117E+01 -.427E+01 0.252E+00 0.109E-02 0.257E-02 0.331E-02
0.114E+03 -.165E+03 0.100E+01 -.117E+03 0.171E+03 -.157E+01 0.294E+01 -.644E+01 0.593E+00 -.718E-03 0.241E-03 0.145E-02
-.849E+01 0.168E+02 0.739E+02 0.815E+01 -.185E+02 -.791E+02 0.351E+00 0.168E+01 0.528E+01 0.284E-03 -.424E-04 0.274E-03
-.411E+02 -.443E+02 0.432E+02 0.436E+02 0.472E+02 -.472E+02 -.260E+01 -.302E+01 0.404E+01 0.389E-03 -.372E-04 0.415E-03
-.275E+02 -.387E+02 -.524E+02 0.281E+02 0.406E+02 0.579E+02 -.602E+00 -.192E+01 -.540E+01 0.176E-03 -.122E-03 0.292E-03
-.215E+02 0.742E+02 -.258E+02 0.241E+02 -.792E+02 0.272E+02 -.257E+01 0.496E+01 -.145E+01 -.145E-03 -.149E-03 0.279E-03
0.291E+02 0.125E+00 -.704E+02 -.311E+02 0.239E+01 0.752E+02 0.195E+01 -.249E+01 -.473E+01 0.105E-03 -.258E-03 0.293E-03
0.593E+02 0.402E+02 0.290E+02 -.639E+02 -.413E+02 -.326E+02 0.449E+01 0.107E+01 0.343E+01 0.344E-04 -.378E-03 0.362E-03
-.594E+02 0.863E+01 0.115E+01 0.641E+02 -.101E+02 -.114E+01 -.482E+01 0.151E+01 -.542E-02 0.540E-03 0.162E-03 -.334E-04
0.548E+01 -.377E+02 0.533E+02 -.612E+01 0.403E+02 -.580E+02 0.638E+00 -.254E+01 0.464E+01 0.244E-03 0.530E-03 -.205E-03
0.394E+01 -.467E+02 -.451E+02 -.443E+01 0.501E+02 0.493E+02 0.486E+00 -.337E+01 -.413E+01 -.141E-03 0.475E-03 0.431E-03
0.779E+02 -.156E+02 0.635E+01 -.836E+02 0.153E+02 -.689E+01 0.567E+01 0.343E+00 0.536E+00 -.880E-04 0.143E-03 0.256E-03
0.328E+01 -.557E+02 -.558E+02 -.213E+01 0.587E+02 0.603E+02 -.123E+01 -.296E+01 -.458E+01 -.164E-04 0.706E-04 0.267E-03
-.150E+01 -.540E+02 0.520E+02 0.357E+01 0.566E+02 -.565E+02 -.214E+01 -.268E+01 0.444E+01 -.180E-03 0.125E-03 0.380E-03
-.174E+03 0.136E+03 0.553E+02 0.201E+03 -.149E+03 -.737E+02 -.276E+02 0.122E+02 0.185E+02 -.389E-03 0.624E-03 0.556E-03
0.131E+03 0.162E+03 -.150E+02 -.155E+03 -.197E+03 0.184E+02 0.232E+02 0.352E+02 -.336E+01 -.656E-03 -.723E-03 0.625E-03
0.146E+03 0.573E+02 -.197E+02 -.164E+03 -.858E+02 0.205E+02 0.178E+02 0.286E+02 -.856E+00 -.103E-02 0.351E-03 0.456E-02
-----------------------------------------------------------------------------------------------
-.200E+02 -.611E+02 -.147E+02 0.853E-13 0.711E-13 0.107E-13 0.200E+02 0.611E+02 0.147E+02 0.322E-02 0.141E-02 0.215E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.81783 10.13740 10.64570 0.115962 0.042650 -0.000528
6.79993 10.97408 9.28998 0.040757 0.256422 0.123341
7.48345 12.09913 9.57485 0.020489 -0.260730 -0.274101
4.97636 7.67415 11.31645 0.210893 0.096117 -0.132383
24.51942 10.17905 9.70031 0.043110 -0.099145 -0.014427
3.69384 11.83926 10.46786 0.051055 0.035903 0.029469
6.72820 10.64123 8.24491 0.011774 -0.059163 0.072109
7.98616 12.68508 8.79599 -0.025938 -0.047469 0.058043
7.59092 12.46476 10.59813 -0.037224 0.043417 0.065949
5.46731 6.73499 11.58852 0.084930 -0.099921 0.000278
4.61167 8.16787 12.22674 -0.030421 0.033274 0.096740
4.12372 7.47082 10.66024 -0.124407 -0.047669 -0.085351
25.59268 9.84546 9.70201 -0.055545 0.036389 0.002391
24.39180 10.71546 8.73367 -0.001541 0.005453 -0.032041
24.42438 10.88421 10.55460 -0.004723 0.007681 0.041356
2.60189 11.77062 10.36481 0.037020 0.025962 0.005275
3.94237 12.41807 11.37368 -0.081705 -0.005493 -0.014414
4.11840 12.35972 9.59319 -0.071383 0.009448 -0.000859
5.93885 8.49563 10.61680 -0.161505 -0.022698 0.070274
23.76032 9.05399 9.80981 0.020717 0.041834 -0.001711
4.20400 10.50510 10.56275 -0.042314 0.007739 -0.009411
-----------------------------------------------------------------------------------
total drift: 0.021171 -0.006217 -0.000338
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6913150654 eV
energy without entropy= -111.6721026217 energy(sigma->0) = -111.68491092
d Force = 0.1730883E-02[-0.149E-05, 0.346E-02] d Energy = 0.1709761E-02 0.211E-04
d Force = 0.3953813E+01[ 0.397E+01, 0.394E+01] d Ewald = 0.3953831E+01-0.183E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2386145E-02 (-0.2496570E-01)
number of electron 54.0000028 magnetization 1.7392114
augmentation part 2.3823915 magnetization 0.1706213
free energy = -0.111693700246E+03 energy without entropy= -0.111675061584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3311173E-03 (-0.4840090E-03)
number of electron 54.0000028 magnetization 1.7393781
augmentation part 2.3822722 magnetization 0.1725192
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9249
0.9249
free energy = -0.111694031363E+03 energy without entropy= -0.111675038327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2370264E-04 (-0.1363889E-04)
number of electron 54.0000028 magnetization 1.7390621
augmentation part 2.3826502 magnetization 0.1770767
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
1.0812 1.0812
free energy = -0.111694007660E+03 energy without entropy= -0.111674572728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1061684E-04 (-0.2041450E-04)
number of electron 54.0000028 magnetization 1.7393744
augmentation part 2.3807208 magnetization 0.1551863
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9869
1.9240 0.8373 0.1995
free energy = -0.111694018277E+03 energy without entropy= -0.111677496597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8359507E-04 (-0.6898465E-05)
number of electron 54.0000028 magnetization 1.7397705
augmentation part 2.3812965 magnetization 0.1602693
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0145
2.2795 0.8811 0.4486 0.4486
free energy = -0.111693934682E+03 energy without entropy= -0.111676577504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1360695E-06 (-0.5122296E-05)
number of electron 54.0000028 magnetization 1.7397705
augmentation part 2.3812965 magnetization 0.1602693
free energy = -0.111693934818E+03 energy without entropy= -0.111674218207E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3713 2 -59.2046 3 -59.4691 4 -59.9949 5 -59.2633
6 -60.0919 7 -42.5995 8 -42.5867 9 -42.6223 10 -42.2962
11 -42.3603 12 -42.2676 13 -42.1441 14 -41.5149 15 -41.4570
16 -42.3693 17 -42.3528 18 -42.3425 19 -81.0521 20 -79.6917
21 -81.0961
E-fermi : -4.5580 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 -25.9347 1.00000
2 -25.4378 1.00000
3 -24.4401 1.00000
4 -19.4356 1.00000
5 -17.4600 1.00000
6 -17.1667 1.00000
7 -15.7113 1.00000
8 -14.7560 1.00000
9 -13.3794 1.00000
10 -12.1839 1.00000
11 -12.0249 1.00000
12 -11.4361 1.00000
13 -11.3732 1.00000
14 -11.1406 1.00000
15 -10.8819 1.00000
16 -10.7297 1.00000
17 -10.4267 1.00000
18 -10.3455 1.00000
19 -9.5380 1.00000
20 -9.0988 1.00000
21 -8.1981 1.00000
22 -7.9401 1.00000
23 -7.8137 1.00000
24 -7.4730 1.00000
25 -7.2752 1.00000
26 -6.4532 1.00000
27 -5.3912 1.00000
28 -4.6569 0.86703
29 -2.1807 -0.00000
30 -0.6926 -0.00000
31 -0.5721 -0.00000
32 -0.3434 -0.00000
33 -0.2319 -0.00000
34 -0.1098 -0.00000
35 -0.0967 -0.00000
36 0.1432 -0.00000
37 0.1726 -0.00000
38 0.2203 -0.00000
39 0.2810 -0.00000
40 0.3387 -0.00000
41 0.3610 -0.00000
42 0.4035 -0.00000
43 0.4502 -0.00000
44 0.4789 -0.00000
45 0.5078 -0.00000
46 0.5354 -0.00000
47 0.5704 -0.00000
48 0.5978 -0.00000
49 0.6163 -0.00000
50 0.6328 -0.00000
51 0.6531 -0.00000
52 0.6637 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8430 1.00000
2 -25.3478 1.00000
3 -23.5444 1.00000
4 -19.3950 1.00000
5 -17.4319 1.00000
6 -17.1467 1.00000
7 -15.3861 1.00000
8 -14.6867 1.00000
9 -13.2676 1.00000
10 -12.1336 1.00000
11 -11.9564 1.00000
12 -11.3882 1.00000
13 -11.3356 1.00000
14 -11.1039 1.00000
15 -10.8667 1.00000
16 -10.3752 1.00000
17 -10.2512 1.00000
18 -10.0811 1.00000
19 -9.1066 1.00000
20 -8.9379 1.00000
21 -8.0480 1.00000
22 -7.8285 1.00000
23 -7.7144 1.00000
24 -7.4294 1.00000
25 -7.1788 1.00000
26 -4.9859 1.00497
27 -4.4574 0.12800
28 -3.1214 -0.00000
29 -2.1249 -0.00000
30 -0.6266 -0.00000
31 -0.4848 -0.00000
32 -0.2770 -0.00000
33 -0.1902 -0.00000
34 -0.0884 -0.00000
35 0.0320 -0.00000
36 0.1372 -0.00000
37 0.1851 -0.00000
38 0.2655 -0.00000
39 0.2877 -0.00000
40 0.3385 -0.00000
41 0.3731 -0.00000
42 0.3930 -0.00000
43 0.4441 -0.00000
44 0.4673 -0.00000
45 0.4901 -0.00000
46 0.5199 -0.00000
47 0.5569 -0.00000
48 0.5655 -0.00000
49 0.5798 -0.00000
50 0.6208 -0.00000
51 0.6271 -0.00000
52 0.6761 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.736 27.543 -0.002 0.010 -0.001 -0.004 0.018 -0.002
27.543 38.443 -0.003 0.014 -0.001 -0.005 0.025 -0.002
-0.002 -0.003 4.378 0.003 -0.000 8.167 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.168 0.005
-0.001 -0.001 -0.000 0.002 4.377 -0.000 0.005 8.165
-0.004 -0.005 8.167 0.005 -0.000 15.247 0.009 -0.000
0.018 0.025 0.005 8.168 0.005 0.009 15.248 0.008
-0.002 -0.002 -0.000 0.005 8.165 -0.000 0.008 15.243
pseudopotential strength for first ion, spin component: 2
19.677 27.460 -0.009 -0.009 -0.008 -0.017 -0.016 -0.015
27.460 38.329 -0.013 -0.012 -0.011 -0.024 -0.022 -0.021
-0.009 -0.013 4.356 -0.002 -0.002 8.126 -0.004 -0.004
-0.009 -0.012 -0.002 4.347 -0.002 -0.004 8.111 -0.004
-0.008 -0.011 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.017 -0.024 8.126 -0.004 -0.004 15.171 -0.007 -0.007
-0.016 -0.022 -0.004 8.111 -0.004 -0.007 15.142 -0.008
-0.015 -0.021 -0.004 -0.004 8.125 -0.007 -0.008 15.168
total augmentation occupancy for first ion, spin component: 1
9.117 -4.545 -1.595 -1.373 -1.749 0.626 0.424 0.688
-4.545 2.568 1.122 0.845 1.217 -0.398 -0.208 -0.434
-1.595 1.122 5.133 -0.573 -0.411 -1.627 0.192 0.200
-1.373 0.845 -0.573 2.598 -0.531 0.192 -0.584 0.178
-1.749 1.217 -0.411 -0.531 4.884 0.199 0.179 -1.524
0.626 -0.398 -1.627 0.192 0.199 0.544 -0.057 -0.082
0.424 -0.208 0.192 -0.584 0.179 -0.057 0.154 -0.052
0.688 -0.434 0.200 0.178 -1.524 -0.082 -0.052 0.502
total augmentation occupancy for first ion, spin component: 2
0.567 -0.362 0.015 -0.051 0.012 -0.013 -0.019 -0.011
-0.362 0.298 0.070 0.257 0.070 -0.001 -0.008 -0.003
0.015 0.070 0.160 0.157 0.064 -0.044 -0.001 -0.004
-0.051 0.257 0.157 0.543 0.155 -0.004 -0.049 -0.004
0.012 0.070 0.064 0.155 0.155 -0.005 -0.001 -0.042
-0.013 -0.001 -0.044 -0.004 -0.005 0.015 -0.003 -0.000
-0.019 -0.008 -0.001 -0.049 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.67735 1766.10917 225.68586 221.47543 -370.04038 -308.74077
Hartree 1715.96834 2178.27021 1068.39749 118.06001 -291.51892 -226.53786
E(xc) -214.37812 -213.34818 -214.21739 0.77366 -0.06544 -0.26223
Local -3349.79211 -4486.81031 -1885.06497 -331.87861 657.15379 530.37161
n-local -85.60491 -84.12311 -95.01565 -1.72061 -3.23793 -1.73800
augment 13.03062 12.17657 16.40218 0.21341 0.71413 0.31572
Kinetic 847.90591 823.75166 879.34378 -7.17435 7.01825 6.61976
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2487714 -3.0298512 -3.5245640 -0.2510585 0.0234962 0.0282429
in kB -0.4337590 -0.4045299 -0.4705814 -0.0335200 0.0031371 0.0037708
external PRESSURE = -0.4362901 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.108E+03 -.518E+02 -.692E+02 0.108E+03 0.526E+02 0.675E+02 -.838E-01 -.760E+00 0.162E+01 0.101E-01 0.621E-02 0.128E-01
-.504E+02 0.338E+02 0.886E+02 0.493E+02 -.360E+02 -.878E+02 0.110E+01 0.236E+01 -.765E+00 -.479E-02 -.822E-02 0.264E-01
-.123E+03 -.131E+03 0.835E+01 0.123E+03 0.132E+03 -.844E+01 -.510E+00 -.727E+00 -.149E+00 -.685E-02 -.183E-01 0.105E-01
0.755E+02 0.161E+03 -.855E+02 -.800E+02 -.165E+03 0.886E+02 0.467E+01 0.442E+01 -.316E+01 0.145E-01 0.173E-01 -.460E-02
-.528E+02 -.111E+03 0.111E+02 0.540E+02 0.115E+03 -.114E+02 -.119E+01 -.426E+01 0.258E+00 0.281E-01 0.507E-01 -.924E-03
0.114E+03 -.165E+03 0.109E+01 -.117E+03 0.171E+03 -.167E+01 0.293E+01 -.643E+01 0.608E+00 0.164E-01 -.121E-01 0.656E-02
-.860E+01 0.170E+02 0.738E+02 0.828E+01 -.188E+02 -.789E+02 0.338E+00 0.171E+01 0.525E+01 0.160E-03 0.223E-03 0.551E-02
-.412E+02 -.441E+02 0.433E+02 0.438E+02 0.471E+02 -.473E+02 -.261E+01 -.302E+01 0.405E+01 -.114E-02 -.278E-02 0.246E-02
-.274E+02 -.388E+02 -.523E+02 0.280E+02 0.408E+02 0.577E+02 -.596E+00 -.194E+01 -.538E+01 -.255E-02 -.506E-02 0.777E-03
-.216E+02 0.741E+02 -.257E+02 0.243E+02 -.791E+02 0.271E+02 -.258E+01 0.494E+01 -.144E+01 0.177E-02 0.217E-02 -.341E-03
0.290E+02 0.223E+00 -.703E+02 -.310E+02 0.226E+01 0.751E+02 0.194E+01 -.247E+01 -.472E+01 0.307E-02 0.428E-02 -.615E-03
0.593E+02 0.402E+02 0.290E+02 -.638E+02 -.413E+02 -.324E+02 0.448E+01 0.107E+01 0.341E+01 0.214E-02 0.237E-02 -.554E-03
-.594E+02 0.861E+01 0.116E+01 0.642E+02 -.101E+02 -.115E+01 -.483E+01 0.151E+01 -.306E-02 0.100E-01 0.327E-02 -.717E-03
0.549E+01 -.378E+02 0.533E+02 -.613E+01 0.403E+02 -.579E+02 0.640E+00 -.254E+01 0.464E+01 0.248E-02 0.748E-02 -.595E-02
0.398E+01 -.467E+02 -.451E+02 -.447E+01 0.501E+02 0.493E+02 0.491E+00 -.337E+01 -.412E+01 0.193E-02 0.862E-02 0.505E-02
0.779E+02 -.157E+02 0.637E+01 -.835E+02 0.154E+02 -.691E+01 0.567E+01 0.341E+00 0.536E+00 0.386E-02 -.994E-03 0.861E-03
0.331E+01 -.557E+02 -.557E+02 -.217E+01 0.587E+02 0.603E+02 -.122E+01 -.296E+01 -.458E+01 0.364E-02 -.326E-02 -.312E-03
-.158E+01 -.539E+02 0.520E+02 0.365E+01 0.565E+02 -.565E+02 -.214E+01 -.267E+01 0.444E+01 0.254E-02 -.241E-02 0.242E-02
-.173E+03 0.136E+03 0.558E+02 0.200E+03 -.148E+03 -.743E+02 -.275E+02 0.121E+02 0.187E+02 0.733E-02 0.431E-01 0.690E-02
0.132E+03 0.162E+03 -.150E+02 -.155E+03 -.197E+03 0.183E+02 0.232E+02 0.352E+02 -.336E+01 -.462E-02 -.832E-02 0.108E-02
0.146E+03 0.573E+02 -.200E+02 -.164E+03 -.859E+02 0.209E+02 0.179E+02 0.286E+02 -.871E+00 0.361E-01 0.262E-02 0.237E-01
-----------------------------------------------------------------------------------------------
-.201E+02 -.612E+02 -.150E+02 -.284E-13 -.426E-13 0.355E-13 0.200E+02 0.611E+02 0.149E+02 0.124E+00 0.868E-01 0.911E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.81672 10.13971 10.64784 0.069524 0.006091 -0.008800
6.79978 10.97508 9.29231 0.023652 0.197392 0.072129
7.48553 12.09840 9.57373 0.033052 -0.209657 -0.222468
4.97731 7.67322 11.31493 0.193522 0.086632 -0.114427
24.51979 10.17838 9.70021 0.035254 -0.067543 -0.011262
3.69147 11.84104 10.46853 0.061591 0.023520 0.038709
6.73001 10.63613 8.24770 0.011108 -0.041496 0.107639
7.98995 12.68145 8.79455 -0.016459 -0.042494 0.042059
7.59197 12.46839 10.59637 -0.039826 0.033492 0.044183
5.47139 6.73422 11.58622 0.064944 -0.072084 -0.009955
4.61309 8.16621 12.22738 -0.019639 0.013903 0.060712
4.12303 7.46860 10.65922 -0.093224 -0.041496 -0.059800
25.59281 9.84552 9.70164 -0.046027 0.034532 0.007794
24.39190 10.71539 8.73398 -0.001213 0.007101 -0.034292
24.42367 10.88418 10.55469 0.002939 -0.006538 0.031301
2.59953 11.77288 10.36533 0.037032 0.024085 0.001021
3.93911 12.42058 11.37460 -0.079261 -0.012024 -0.025572
4.11731 12.35998 9.59344 -0.075179 0.010815 0.004108
5.93739 8.49681 10.61424 -0.162564 0.004156 0.080696
23.76077 9.05413 9.80934 0.012626 0.026735 0.002100
4.20098 10.50582 10.56474 -0.011852 0.024879 -0.005877
-----------------------------------------------------------------------------------
total drift: 0.019848 -0.006191 0.000884
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6939348182 eV
energy without entropy= -111.6742182065 energy(sigma->0) = -111.68736261
d Force = 0.2744408E-02[ 0.245E-02, 0.303E-02] d Energy = 0.2619753E-02 0.125E-03
d Force = 0.1343321E+01[ 0.135E+01, 0.134E+01] d Ewald = 0.1343324E+01-0.322E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002620 1 .order -0.002744 -0.003035 -0.002454
(g-gl).g = 0.221E-01 g.g = 0.223E-01 gl.gl = 0.138E-01
g(Force) = 0.223E-01 g(Stress)= 0.000E+00 ortho =-0.349E-05
gamma = 1.59537
trial = 0.13597
opt step = 0.54387 (harmonic = 0.71022) maximal distance =0.01631150
next E = -111.699241 (d E = -0.00793)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1630685E-02 (-0.2247319E+00)
number of electron 54.0000048 magnetization 1.7407123
augmentation part 2.3799188 magnetization 0.1618654
free energy = -0.111695565367E+03 energy without entropy= -0.111678527009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2883973E-02 (-0.4386312E-02)
number of electron 54.0000048 magnetization 1.7412406
augmentation part 2.3799930 magnetization 0.1685235
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8934
0.8934
free energy = -0.111698449341E+03 energy without entropy= -0.111680078907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1773367E-03 (-0.1239479E-03)
number of electron 54.0000048 magnetization 1.7400329
augmentation part 2.3815246 magnetization 0.1892566
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8582
0.8582 0.8582
free energy = -0.111698272004E+03 energy without entropy= -0.111677805129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1273660E-03 (-0.1721604E-03)
number of electron 54.0000048 magnetization 1.7407818
augmentation part 2.3757935 magnetization 0.1258349
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
1.7778 0.8136 0.2214
free energy = -0.111698399370E+03 energy without entropy= -0.111686861013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.2708486E-03 (-0.6311657E-04)
number of electron 54.0000048 magnetization 1.7420181
augmentation part 2.3760518 magnetization 0.1230254
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9589
2.0861 0.8990 0.4253 0.4253
free energy = -0.111698128521E+03 energy without entropy= -0.111686149924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5553496E-03 (-0.5478794E-04)
number of electron 54.0000048 magnetization 1.7419330
augmentation part 2.3808846 magnetization 0.1815101
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9179
2.0552 0.8704 0.8704 0.3968 0.3968
free energy = -0.111697573172E+03 energy without entropy= -0.111678097213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1018660E-02 (-0.1253486E-04)
number of electron 54.0000048 magnetization 1.7423831
augmentation part 2.3798701 magnetization 0.1708670
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
2.3447 2.3447 1.0151 0.6689 0.3937 0.3937
free energy = -0.111698591832E+03 energy without entropy= -0.111680489990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3252075E-04 (-0.1657566E-04)
number of electron 54.0000048 magnetization 1.7426631
augmentation part 2.3798010 magnetization 0.1700506
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
2.0416 2.0416 1.3642 0.9357 0.6453 0.3945 0.3945
free energy = -0.111698624353E+03 energy without entropy= -0.111680656025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9467190E-04 (-0.1304123E-04)
number of electron 54.0000048 magnetization 1.7424825
augmentation part 2.3801620 magnetization 0.1747176
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
2.3141 1.6679 1.6679 0.3943 0.3943 0.8596 0.8596 0.6348
free energy = -0.111698719024E+03 energy without entropy= -0.111680151925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 10) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.8315134E-05 (-0.1267123E-04)
number of electron 54.0000048 magnetization 1.7424473
augmentation part 2.3800676 magnetization 0.1737281
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
2.3608 1.9185 1.9185 1.0253 1.0253 0.3944 0.3944 0.7135 0.6342
free energy = -0.111698710709E+03 energy without entropy= -0.111680287902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 11) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7150751E-05 (-0.5875936E-05)
number of electron 54.0000048 magnetization 1.7424473
augmentation part 2.3800676 magnetization 0.1737281
free energy = -0.111698717860E+03 energy without entropy= -0.111680309226E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3742 2 -59.2071 3 -59.4677 4 -59.9951 5 -59.2741
6 -60.0862 7 -42.5664 8 -42.6001 9 -42.5985 10 -42.2595
11 -42.3187 12 -42.2290 13 -42.1682 14 -41.5350 15 -41.4334
16 -42.3661 17 -42.3399 18 -42.3384 19 -81.0331 20 -79.7090
21 -81.0737
E-fermi : -4.5727 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 -25.8946 1.00000
2 -25.4022 1.00000
3 -24.4774 1.00000
4 -19.4458 1.00000
5 -17.4322 1.00000
6 -17.1348 1.00000
7 -15.7166 1.00000
8 -14.7499 1.00000
9 -13.3524 1.00000
10 -12.1521 1.00000
11 -12.0118 1.00000
12 -11.4167 1.00000
13 -11.3537 1.00000
14 -11.1168 1.00000
15 -10.8578 1.00000
16 -10.7568 1.00000
17 -10.4284 1.00000
18 -10.3521 1.00000
19 -9.5582 1.00000
20 -9.0922 1.00000
21 -8.1743 1.00000
22 -7.9191 1.00000
23 -7.8129 1.00000
24 -7.4760 1.00000
25 -7.2539 1.00000
26 -6.4681 1.00000
27 -5.3986 1.00000
28 -4.6734 0.87201
29 -2.1740 -0.00000
30 -0.6945 -0.00000
31 -0.5602 -0.00000
32 -0.3428 -0.00000
33 -0.2297 -0.00000
34 -0.1141 -0.00000
35 -0.0827 -0.00000
36 0.1576 -0.00000
37 0.1882 -0.00000
38 0.2381 -0.00000
39 0.2902 -0.00000
40 0.3424 -0.00000
41 0.3766 -0.00000
42 0.4075 -0.00000
43 0.4540 -0.00000
44 0.4934 -0.00000
45 0.5049 -0.00000
46 0.5573 -0.00000
47 0.5846 -0.00000
48 0.6120 -0.00000
49 0.6194 -0.00000
50 0.6464 -0.00000
51 0.6729 -0.00000
52 0.6786 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8023 1.00000
2 -25.3115 1.00000
3 -23.5815 1.00000
4 -19.4052 1.00000
5 -17.4039 1.00000
6 -17.1149 1.00000
7 -15.3898 1.00000
8 -14.6798 1.00000
9 -13.2396 1.00000
10 -12.1017 1.00000
11 -11.9440 1.00000
12 -11.3750 1.00000
13 -11.3100 1.00000
14 -11.0797 1.00000
15 -10.8424 1.00000
16 -10.3762 1.00000
17 -10.2565 1.00000
18 -10.1049 1.00000
19 -9.1257 1.00000
20 -8.9295 1.00000
21 -8.0222 1.00000
22 -7.8074 1.00000
23 -7.7158 1.00000
24 -7.4309 1.00000
25 -7.1567 1.00000
26 -4.9943 1.00555
27 -4.4699 0.12244
28 -3.1422 -0.00000
29 -2.1168 -0.00000
30 -0.6261 -0.00000
31 -0.4683 -0.00000
32 -0.2796 -0.00000
33 -0.1824 -0.00000
34 -0.0887 -0.00000
35 0.0384 -0.00000
36 0.1273 -0.00000
37 0.1834 -0.00000
38 0.2544 -0.00000
39 0.2782 -0.00000
40 0.3295 -0.00000
41 0.3648 -0.00000
42 0.3835 -0.00000
43 0.4410 -0.00000
44 0.4569 -0.00000
45 0.4812 -0.00000
46 0.5037 -0.00000
47 0.5448 -0.00000
48 0.5561 -0.00000
49 0.5644 -0.00000
50 0.6043 -0.00000
51 0.6173 -0.00000
52 0.6588 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.736 27.542 -0.002 0.010 -0.001 -0.003 0.019 -0.001
27.542 38.442 -0.002 0.014 -0.001 -0.004 0.026 -0.002
-0.002 -0.002 4.377 0.003 -0.000 8.167 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.167 0.005
-0.001 -0.001 -0.000 0.002 4.376 -0.000 0.005 8.164
-0.003 -0.004 8.167 0.005 -0.000 15.246 0.009 -0.000
0.019 0.026 0.005 8.167 0.005 0.009 15.248 0.008
-0.001 -0.002 -0.000 0.005 8.164 -0.000 0.008 15.242
pseudopotential strength for first ion, spin component: 2
19.676 27.459 -0.009 -0.009 -0.008 -0.017 -0.016 -0.015
27.459 38.327 -0.012 -0.012 -0.011 -0.023 -0.022 -0.020
-0.009 -0.012 4.355 -0.002 -0.002 8.126 -0.004 -0.004
-0.009 -0.012 -0.002 4.347 -0.002 -0.004 8.110 -0.004
-0.008 -0.011 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.126 -0.004 -0.004 15.170 -0.007 -0.006
-0.016 -0.022 -0.004 8.110 -0.004 -0.007 15.141 -0.008
-0.015 -0.020 -0.004 -0.004 8.124 -0.006 -0.008 15.167
total augmentation occupancy for first ion, spin component: 1
9.021 -4.486 -1.572 -1.397 -1.701 0.618 0.434 0.670
-4.486 2.533 1.108 0.860 1.188 -0.393 -0.214 -0.423
-1.572 1.108 5.075 -0.549 -0.385 -1.606 0.182 0.190
-1.397 0.860 -0.549 2.585 -0.537 0.182 -0.580 0.181
-1.701 1.188 -0.385 -0.537 4.838 0.189 0.181 -1.506
0.618 -0.393 -1.606 0.182 0.189 0.535 -0.053 -0.078
0.434 -0.214 0.182 -0.580 0.181 -0.053 0.154 -0.052
0.670 -0.423 0.190 0.181 -1.506 -0.078 -0.052 0.496
total augmentation occupancy for first ion, spin component: 2
0.567 -0.360 0.016 -0.051 0.013 -0.013 -0.018 -0.011
-0.360 0.296 0.069 0.257 0.069 -0.001 -0.008 -0.003
0.016 0.069 0.158 0.155 0.063 -0.044 -0.001 -0.004
-0.051 0.257 0.155 0.545 0.153 -0.004 -0.049 -0.004
0.013 0.069 0.063 0.153 0.153 -0.005 -0.001 -0.042
-0.013 -0.001 -0.044 -0.004 -0.005 0.015 -0.003 -0.000
-0.018 -0.008 -0.001 -0.049 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.14970 1764.68588 222.54116 222.86243 -366.38753 -310.42833
Hartree 1715.63520 2177.32904 1066.15819 117.76999 -289.02557 -227.36600
E(xc) -214.30682 -213.27988 -214.15897 0.77550 -0.05611 -0.27298
Local -3349.86431 -4484.37713 -1880.00342 -332.66031 650.87618 532.92833
n-local -85.53564 -84.05156 -94.80416 -1.69402 -3.24262 -1.64488
augment 13.01661 12.15751 16.37938 0.20606 0.72913 0.28470
Kinetic 847.47351 823.32488 879.03983 -7.29225 6.98077 6.50008
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4876063 -3.2670996 -3.9038315 -0.0326032 -0.1257557 0.0009403
in kB -0.4656470 -0.4362061 -0.5212192 -0.0043530 -0.0167902 0.0001255
external PRESSURE = -0.4743574 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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+03 -.522E+02 -.706E+02 0.107E+03 0.530E+02 0.690E+02 -.279E+00 -.871E+00 0.162E+01 0.591E-02 0.219E-02 0.213E-02
-.491E+02 0.333E+02 0.879E+02 0.479E+02 -.355E+02 -.871E+02 0.115E+01 0.223E+01 -.851E+00 0.532E-02 0.211E-03 0.485E-02
-.123E+03 -.131E+03 0.877E+01 0.124E+03 0.132E+03 -.877E+01 -.540E+00 -.652E+00 -.749E-01 0.500E-02 -.299E-02 0.104E-02
0.750E+02 0.161E+03 -.854E+02 -.795E+02 -.166E+03 0.885E+02 0.462E+01 0.443E+01 -.313E+01 0.564E-02 0.292E-03 -.702E-03
-.533E+02 -.111E+03 0.109E+02 0.545E+02 0.116E+03 -.112E+02 -.123E+01 -.422E+01 0.252E+00 0.232E-02 0.296E-02 0.368E-02
0.113E+03 -.164E+03 0.139E+01 -.116E+03 0.171E+03 -.198E+01 0.290E+01 -.640E+01 0.651E+00 0.672E-03 0.172E-02 0.185E-02
-.895E+01 0.177E+02 0.733E+02 0.866E+01 -.195E+02 -.783E+02 0.303E+00 0.178E+01 0.517E+01 0.125E-02 0.201E-03 0.582E-03
-.415E+02 -.437E+02 0.435E+02 0.442E+02 0.466E+02 -.475E+02 -.266E+01 -.299E+01 0.407E+01 0.846E-03 -.597E-03 0.588E-03
-.272E+02 -.393E+02 -.519E+02 0.277E+02 0.413E+02 0.572E+02 -.575E+00 -.199E+01 -.532E+01 0.584E-03 -.699E-03 0.162E-03
-.221E+02 0.737E+02 -.254E+02 0.247E+02 -.786E+02 0.268E+02 -.260E+01 0.488E+01 -.141E+01 0.104E-02 -.191E-03 0.941E-04
0.286E+02 0.532E+00 -.702E+02 -.305E+02 0.185E+01 0.749E+02 0.190E+01 -.242E+01 -.469E+01 0.932E-03 0.558E-03 0.621E-03
0.591E+02 0.403E+02 0.287E+02 -.635E+02 -.413E+02 -.320E+02 0.445E+01 0.107E+01 0.336E+01 0.451E-03 -.212E-03 -.367E-03
-.595E+02 0.855E+01 0.118E+01 0.643E+02 -.100E+02 -.117E+01 -.485E+01 0.151E+01 0.486E-03 0.333E-03 0.376E-04 -.224E-03
0.552E+01 -.379E+02 0.532E+02 -.616E+01 0.404E+02 -.579E+02 0.645E+00 -.256E+01 0.463E+01 0.349E-03 0.373E-03 -.284E-03
0.413E+01 -.467E+02 -.450E+02 -.461E+01 0.500E+02 0.491E+02 0.507E+00 -.335E+01 -.410E+01 -.241E-03 0.345E-03 0.440E-03
0.778E+02 -.157E+02 0.642E+01 -.834E+02 0.154E+02 -.697E+01 0.567E+01 0.333E+00 0.536E+00 0.202E-03 0.657E-03 0.238E-03
0.340E+01 -.557E+02 -.555E+02 -.228E+01 0.586E+02 0.600E+02 -.120E+01 -.296E+01 -.456E+01 0.463E-03 0.403E-03 0.223E-03
-.182E+01 -.536E+02 0.521E+02 0.389E+01 0.563E+02 -.565E+02 -.216E+01 -.264E+01 0.445E+01 0.352E-03 0.556E-03 0.319E-03
-.172E+03 0.135E+03 0.573E+02 0.199E+03 -.147E+03 -.762E+02 -.273E+02 0.118E+02 0.191E+02 0.486E-02 0.510E-02 -.326E-02
0.132E+03 0.163E+03 -.149E+02 -.155E+03 -.198E+03 0.182E+02 0.233E+02 0.353E+02 -.335E+01 0.124E-02 -.262E-03 -.166E-03
0.146E+03 0.574E+02 -.210E+02 -.164E+03 -.860E+02 0.219E+02 0.179E+02 0.287E+02 -.937E+00 0.466E-03 0.352E-02 0.758E-02
-----------------------------------------------------------------------------------------------
-.200E+02 -.610E+02 -.154E+02 -.568E-13 0.284E-13 0.711E-14 0.200E+02 0.610E+02 0.154E+02 0.380E-01 0.142E-01 0.194E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.81339 10.14664 10.65425 -0.043357 -0.093121 -0.001548
6.79933 10.97809 9.29929 -0.034069 0.017575 -0.090675
7.49176 12.09618 9.57034 0.069088 -0.059745 -0.072550
4.98014 7.67042 11.31037 0.146712 0.063254 -0.064103
24.52090 10.17635 9.69991 0.010228 0.057410 0.044530
3.68438 11.84636 10.47053 0.093206 -0.016121 0.065676
6.73544 10.62081 8.25610 0.010881 0.018658 0.218175
8.00134 12.67054 8.79023 0.009915 -0.030896 -0.002276
7.59513 12.47926 10.59111 -0.048470 0.000711 -0.023636
5.48363 6.73191 11.57934 0.005299 0.010244 -0.040696
4.61733 8.16124 12.22928 0.012148 -0.039746 -0.044126
4.12095 7.46195 10.65618 -0.001431 -0.022903 0.013615
25.59321 9.84569 9.70054 -0.011248 0.022177 0.006529
24.39221 10.71518 8.73493 0.006118 0.002329 -0.054551
24.42153 10.88412 10.55494 0.022359 -0.035661 -0.002529
2.59243 11.77966 10.36689 0.038758 0.018660 -0.011916
3.92932 12.42811 11.37735 -0.071536 -0.032549 -0.059600
4.11403 12.36074 9.59418 -0.087633 0.014350 0.020189
5.93301 8.50033 10.60656 -0.173142 0.079823 0.106086
23.76212 9.05456 9.80792 -0.025941 -0.052272 -0.001363
4.19191 10.50797 10.57073 0.072114 0.077823 -0.005233
-----------------------------------------------------------------------------------
total drift: 0.022329 -0.011724 0.011040
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6987178601 eV
energy without entropy= -111.6803092265 energy(sigma->0) = -111.69258165
d Force = 0.4760515E-02[ 0.216E-02, 0.736E-02] d Energy = 0.4783042E-02-0.225E-04
d Force = 0.4095542E+01[ 0.414E+01, 0.405E+01] d Ewald = 0.4095633E+01-0.910E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1363499E-03 (-0.3874686E-01)
number of electron 54.0000053 magnetization 1.7429282
augmentation part 2.3791983 magnetization 0.1700718
free energy = -0.111698574359E+03 energy without entropy= -0.111680784304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5912960E-03 (-0.7519573E-03)
number of electron 54.0000053 magnetization 1.7433306
augmentation part 2.3788251 magnetization 0.1703271
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9850
0.9850
free energy = -0.111699165655E+03 energy without entropy= -0.111681263381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.4311451E-04 (-0.1873220E-04)
number of electron 54.0000053 magnetization 1.7431184
augmentation part 2.3795118 magnetization 0.1777272
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8703
1.0065 0.7341
free energy = -0.111699122541E+03 energy without entropy= -0.111680350303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5178374E-05 (-0.2158758E-04)
number of electron 54.0000053 magnetization 1.7435411
augmentation part 2.3780116 magnetization 0.1621421
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0797
2.0897 0.8596 0.2898
free energy = -0.111699127719E+03 energy without entropy= -0.111682675930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.2005144E-04 (-0.7013760E-05)
number of electron 54.0000053 magnetization 1.7439769
augmentation part 2.3781394 magnetization 0.1615597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0367
2.3051 0.8869 0.4774 0.4774
free energy = -0.111699147771E+03 energy without entropy= -0.111682500211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2869219E-04 (-0.4766136E-05)
number of electron 54.0000053 magnetization 1.7439439
augmentation part 2.3796516 magnetization 0.1800162
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
2.3453 0.8155 0.8155 0.3852 0.3852
free energy = -0.111699119079E+03 energy without entropy= -0.111680181812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8281933E-04 (-0.1210174E-05)
number of electron 54.0000053 magnetization 1.7441230
augmentation part 2.3791125 magnetization 0.1741921
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0246
2.3761 1.1605 1.1605 0.6648 0.3929 0.3929
free energy = -0.111699201898E+03 energy without entropy= -0.111681021664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3664117E-04 (-0.3056166E-06)
number of electron 54.0000053 magnetization 1.7443123
augmentation part 2.3790245 magnetization 0.1734357
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
2.4661 1.3501 1.3501 0.3932 0.3932 0.8089 0.6417
free energy = -0.111699238539E+03 energy without entropy= -0.111681169998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2556134E-04 (-0.1872068E-06)
number of electron 54.0000053 magnetization 1.7443195
augmentation part 2.3790824 magnetization 0.1741863
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9620
2.4308 1.2746 1.2746 0.3913 0.3913 0.7170 0.6084 0.6084
free energy = -0.111699264100E+03 energy without entropy= -0.111681100482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1672247E-05 (-0.6542647E-07)
number of electron 54.0000053 magnetization 1.7443195
augmentation part 2.3790824 magnetization 0.1741863
free energy = -0.111699265773E+03 energy without entropy= -0.111681128335E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3752 2 -59.2083 3 -59.4675 4 -59.9938 5 -59.2794
6 -60.0831 7 -42.5517 8 -42.6064 9 -42.5884 10 -42.2434
11 -42.3001 12 -42.2119 13 -42.1796 14 -41.5345 15 -41.4321
16 -42.3639 17 -42.3338 18 -42.3355 19 -81.0243 20 -79.7169
21 -81.0639
E-fermi : -4.5790 XC(G=0): -0.2760 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8770 1.00000
2 -25.3864 1.00000
3 -24.4936 1.00000
4 -19.4501 1.00000
5 -17.4198 1.00000
6 -17.1205 1.00000
7 -15.7193 1.00000
8 -14.7471 1.00000
9 -13.3405 1.00000
10 -12.1380 1.00000
11 -12.0061 1.00000
12 -11.4085 1.00000
13 -11.3441 1.00000
14 -11.1059 1.00000
15 -10.8468 1.00000
16 -10.7687 1.00000
17 -10.4284 1.00000
18 -10.3552 1.00000
19 -9.5672 1.00000
20 -9.0892 1.00000
21 -8.1638 1.00000
22 -7.9096 1.00000
23 -7.8122 1.00000
24 -7.4770 1.00000
25 -7.2440 1.00000
26 -6.4748 1.00000
27 -5.4023 1.00000
28 -4.6800 0.87276
29 -2.1716 -0.00000
30 -0.6994 -0.00000
31 -0.5643 -0.00000
32 -0.3452 -0.00000
33 -0.2367 -0.00000
34 -0.1190 -0.00000
35 -0.0875 -0.00000
36 0.1594 -0.00000
37 0.1973 -0.00000
38 0.2343 -0.00000
39 0.2954 -0.00000
40 0.3401 -0.00000
41 0.3838 -0.00000
42 0.4029 -0.00000
43 0.4486 -0.00000
44 0.4949 -0.00000
45 0.4988 -0.00000
46 0.5649 -0.00000
47 0.5925 -0.00000
48 0.6135 -0.00000
49 0.6201 -0.00000
50 0.6497 -0.00000
51 0.6736 -0.00000
52 0.6876 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7845 1.00000
2 -25.2954 1.00000
3 -23.5978 1.00000
4 -19.4094 1.00000
5 -17.3915 1.00000
6 -17.1005 1.00000
7 -15.3918 1.00000
8 -14.6767 1.00000
9 -13.2273 1.00000
10 -12.0876 1.00000
11 -11.9387 1.00000
12 -11.3691 1.00000
13 -11.2983 1.00000
14 -11.0686 1.00000
15 -10.8313 1.00000
16 -10.3759 1.00000
17 -10.2593 1.00000
18 -10.1152 1.00000
19 -9.1343 1.00000
20 -8.9258 1.00000
21 -8.0107 1.00000
22 -7.7981 1.00000
23 -7.7162 1.00000
24 -7.4310 1.00000
25 -7.1465 1.00000
26 -4.9984 1.00577
27 -4.4759 0.12147
28 -3.1507 -0.00000
29 -2.1138 -0.00000
30 -0.6233 -0.00000
31 -0.4653 -0.00000
32 -0.2806 -0.00000
33 -0.1776 -0.00000
34 -0.0870 -0.00000
35 0.0414 -0.00000
36 0.1291 -0.00000
37 0.1919 -0.00000
38 0.2498 -0.00000
39 0.2812 -0.00000
40 0.3275 -0.00000
41 0.3694 -0.00000
42 0.3825 -0.00000
43 0.4426 -0.00000
44 0.4577 -0.00000
45 0.4807 -0.00000
46 0.5058 -0.00000
47 0.5471 -0.00000
48 0.5544 -0.00000
49 0.5618 -0.00000
50 0.6045 -0.00000
51 0.6154 -0.00000
52 0.6551 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.735 27.542 -0.001 0.010 -0.000 -0.003 0.019 -0.001
27.542 38.442 -0.002 0.014 -0.001 -0.004 0.026 -0.002
-0.001 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.167 0.004
-0.000 -0.001 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.003 -0.004 8.166 0.005 -0.000 15.245 0.009 -0.000
0.019 0.026 0.005 8.167 0.004 0.009 15.247 0.008
-0.001 -0.002 -0.000 0.004 8.164 -0.000 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.675 27.459 -0.009 -0.009 -0.008 -0.016 -0.016 -0.014
27.459 38.327 -0.012 -0.012 -0.011 -0.023 -0.022 -0.020
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.003
-0.009 -0.012 -0.002 4.347 -0.002 -0.004 8.110 -0.004
-0.008 -0.011 -0.002 -0.002 4.354 -0.003 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.003 15.169 -0.007 -0.006
-0.016 -0.022 -0.004 8.110 -0.004 -0.007 15.141 -0.008
-0.014 -0.020 -0.003 -0.004 8.124 -0.006 -0.008 15.166
total augmentation occupancy for first ion, spin component: 1
8.980 -4.461 -1.562 -1.407 -1.681 0.614 0.437 0.662
-4.461 2.518 1.102 0.866 1.176 -0.391 -0.216 -0.419
-1.562 1.102 5.051 -0.539 -0.374 -1.597 0.178 0.185
-1.407 0.866 -0.539 2.581 -0.539 0.178 -0.579 0.181
-1.681 1.176 -0.374 -0.539 4.819 0.185 0.181 -1.499
0.614 -0.391 -1.597 0.178 0.185 0.532 -0.052 -0.077
0.437 -0.216 0.178 -0.579 0.181 -0.052 0.153 -0.053
0.662 -0.419 0.185 0.181 -1.499 -0.077 -0.053 0.493
total augmentation occupancy for first ion, spin component: 2
0.567 -0.360 0.016 -0.051 0.013 -0.013 -0.018 -0.011
-0.360 0.296 0.068 0.258 0.068 -0.001 -0.009 -0.003
0.016 0.068 0.158 0.155 0.062 -0.043 -0.001 -0.005
-0.051 0.258 0.155 0.548 0.153 -0.005 -0.050 -0.004
0.013 0.068 0.062 0.153 0.153 -0.005 -0.001 -0.042
-0.013 -0.001 -0.043 -0.005 -0.005 0.015 -0.003 -0.000
-0.018 -0.009 -0.001 -0.050 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.005 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.34789 1764.06456 221.23559 223.41998 -364.88638 -311.12927
Hartree 1715.52508 2176.84926 1065.19135 117.65707 -288.04838 -227.63558
E(xc) -214.27608 -213.25060 -214.13274 0.77647 -0.05368 -0.27499
Local -3349.92637 -4483.22770 -1877.85796 -332.97905 648.42814 533.79964
n-local -85.52125 -84.01329 -94.72497 -1.68277 -3.22370 -1.64529
augment 13.01345 12.14966 16.37458 0.20358 0.72458 0.28928
Kinetic 847.30295 823.13494 878.93027 -7.33573 6.86173 6.58767
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5901808 -3.3490143 -4.0397381 0.0595401 -0.1976818 -0.0085425
in kB -0.4793422 -0.4471429 -0.5393647 0.0079495 -0.0263934 -0.0011406
external PRESSURE = -0.4886166 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.106E+03 -.524E+02 -.713E+02 0.107E+03 0.532E+02 0.696E+02 -.364E+00 -.905E+00 0.163E+01 0.258E-02 0.917E-03 0.110E-02
-.485E+02 0.331E+02 0.875E+02 0.473E+02 -.353E+02 -.868E+02 0.117E+01 0.217E+01 -.877E+00 0.164E-02 -.837E-04 0.170E-02
-.123E+03 -.131E+03 0.895E+01 0.124E+03 0.131E+03 -.891E+01 -.553E+00 -.622E+00 -.426E-01 0.136E-02 -.706E-03 0.825E-03
0.748E+02 0.161E+03 -.854E+02 -.793E+02 -.166E+03 0.884E+02 0.460E+01 0.444E+01 -.312E+01 0.274E-02 0.110E-02 -.568E-04
-.535E+02 -.112E+03 0.109E+02 0.547E+02 0.116E+03 -.111E+02 -.125E+01 -.421E+01 0.255E+00 0.856E-03 0.170E-02 0.108E-02
0.113E+03 -.164E+03 0.152E+01 -.116E+03 0.171E+03 -.211E+01 0.290E+01 -.639E+01 0.670E+00 0.169E-02 0.564E-03 0.622E-03
-.909E+01 0.180E+02 0.731E+02 0.881E+01 -.198E+02 -.780E+02 0.289E+00 0.180E+01 0.513E+01 0.522E-03 0.105E-03 0.365E-03
-.417E+02 -.435E+02 0.435E+02 0.444E+02 0.464E+02 -.476E+02 -.267E+01 -.298E+01 0.408E+01 0.329E-03 -.164E-03 0.211E-03
-.271E+02 -.395E+02 -.517E+02 0.276E+02 0.415E+02 0.570E+02 -.566E+00 -.202E+01 -.529E+01 0.193E-03 -.219E-03 0.132E-03
-.223E+02 0.736E+02 -.253E+02 0.249E+02 -.784E+02 0.266E+02 -.261E+01 0.486E+01 -.140E+01 0.431E-03 0.307E-03 -.266E-04
0.285E+02 0.658E+00 -.702E+02 -.304E+02 0.169E+01 0.748E+02 0.189E+01 -.241E+01 -.467E+01 0.670E-03 0.198E-03 -.107E-03
0.590E+02 0.403E+02 0.286E+02 -.634E+02 -.414E+02 -.319E+02 0.443E+01 0.108E+01 0.334E+01 0.588E-03 0.104E-03 0.124E-03
-.595E+02 0.853E+01 0.120E+01 0.644E+02 -.100E+02 -.119E+01 -.486E+01 0.151E+01 0.286E-02 0.314E-03 0.248E-04 -.591E-04
0.554E+01 -.379E+02 0.532E+02 -.618E+01 0.405E+02 -.579E+02 0.647E+00 -.256E+01 0.463E+01 0.840E-04 0.275E-03 -.270E-03
0.419E+01 -.467E+02 -.450E+02 -.467E+01 0.500E+02 0.491E+02 0.513E+00 -.335E+01 -.408E+01 -.885E-04 0.286E-03 0.304E-03
0.778E+02 -.158E+02 0.644E+01 -.834E+02 0.155E+02 -.700E+01 0.567E+01 0.330E+00 0.536E+00 0.802E-04 0.273E-03 0.793E-04
0.344E+01 -.557E+02 -.555E+02 -.232E+01 0.586E+02 0.600E+02 -.119E+01 -.296E+01 -.455E+01 0.442E-03 0.177E-03 0.169E-03
-.192E+01 -.535E+02 0.521E+02 0.399E+01 0.561E+02 -.565E+02 -.217E+01 -.263E+01 0.445E+01 0.413E-03 0.180E-03 0.120E-03
-.171E+03 0.135E+03 0.579E+02 0.198E+03 -.146E+03 -.770E+02 -.272E+02 0.117E+02 0.192E+02 0.282E-02 0.211E-02 0.157E-02
0.132E+03 0.163E+03 -.148E+02 -.155E+03 -.198E+03 0.182E+02 0.234E+02 0.353E+02 -.334E+01 -.671E-03 -.104E-02 0.244E-03
0.146E+03 0.575E+02 -.214E+02 -.164E+03 -.861E+02 0.223E+02 0.179E+02 0.287E+02 -.961E+00 0.458E-02 0.107E-02 0.183E-02
-----------------------------------------------------------------------------------------------
-.199E+02 -.609E+02 -.156E+02 -.284E-13 0.711E-13 -.249E-13 0.199E+02 0.609E+02 0.156E+02 0.216E-01 0.716E-02 0.995E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.81201 10.14951 10.65691 -0.102161 -0.131026 -0.003407
6.79914 10.97934 9.30219 -0.055641 -0.056574 -0.152341
7.49435 12.09527 9.56894 0.084167 0.001546 -0.009179
4.98132 7.66926 11.30848 0.127685 0.052715 -0.042982
24.52136 10.17551 9.69978 -0.000063 0.105046 0.052913
3.68143 11.84857 10.47137 0.106190 -0.031766 0.077329
6.73770 10.61445 8.25959 0.010687 0.044302 0.264694
8.00607 12.66601 8.78844 0.021303 -0.027087 -0.020244
7.59643 12.48378 10.58893 -0.051153 -0.013571 -0.052872
5.48870 6.73095 11.57648 -0.019356 0.044063 -0.053513
4.61910 8.15917 12.23007 0.025546 -0.061903 -0.087420
4.12008 7.45918 10.65492 0.036983 -0.015420 0.043160
25.59338 9.84576 9.70008 0.002959 0.017530 0.010495
24.39234 10.71509 8.73533 0.008191 0.003505 -0.061383
24.42064 10.88409 10.55504 0.032735 -0.051547 -0.015070
2.58949 11.78247 10.36754 0.040038 0.016151 -0.017414
3.92526 12.43123 11.37849 -0.067958 -0.041388 -0.074032
4.11267 12.36106 9.59449 -0.092377 0.015553 0.026708
5.93120 8.50179 10.60337 -0.176296 0.112342 0.116909
23.76269 9.05474 9.80733 -0.040127 -0.082880 0.002277
4.18815 10.50886 10.57321 0.108648 0.100407 -0.004627
-----------------------------------------------------------------------------------
total drift: 0.011823 -0.007052 0.019867
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6992657727 eV
energy without entropy= -111.6811283347 energy(sigma->0) = -111.69321996
d Force = 0.4621596E-03[ 0.281E-04, 0.896E-03] d Energy = 0.5479126E-03-0.858E-04
d Force = 0.1728687E+01[ 0.174E+01, 0.172E+01] d Ewald = 0.1728694E+01-0.678E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2741684E-02 (-0.4644631E-01)
number of electron 54.0000059 magnetization 1.7452911
augmentation part 2.3789798 magnetization 0.1630566
free energy = -0.111702005785E+03 energy without entropy= -0.111685364455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5451021E-03 (-0.1003627E-02)
number of electron 54.0000058 magnetization 1.7446095
augmentation part 2.3819413 magnetization 0.1951609
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3604
0.3604
free energy = -0.111702550887E+03 energy without entropy= -0.111681405901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6026962E-05 (-0.6984647E-04)
number of electron 54.0000059 magnetization 1.7443553
augmentation part 2.3798923 magnetization 0.1779726
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7461
1.0573 0.4349
free energy = -0.111702556914E+03 energy without entropy= -0.111684179350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1404741E-03 (-0.2523722E-04)
number of electron 54.0000059 magnetization 1.7453214
augmentation part 2.3774688 magnetization 0.1468350
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7293
1.2478 0.4701 0.4701
free energy = -0.111702697388E+03 energy without entropy= -0.111688107343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2175385E-03 (-0.3416045E-04)
number of electron 54.0000058 magnetization 1.7451031
augmentation part 2.3814312 magnetization 0.1941996
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9413
2.0605 0.9250 0.3898 0.3898
free energy = -0.111702479850E+03 energy without entropy= -0.111681871212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1498738E-03 (-0.1839182E-04)
number of electron 54.0000059 magnetization 1.7452064
augmentation part 2.3799240 magnetization 0.1763688
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0247
1.7464 1.7464 0.8440 0.3934 0.3934
free energy = -0.111702629723E+03 energy without entropy= -0.111684271001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8318220E-04 (-0.4519351E-05)
number of electron 54.0000059 magnetization 1.7454519
augmentation part 2.3795026 magnetization 0.1713913
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
2.1244 2.1244 1.0250 0.6857 0.3923 0.3923
free energy = -0.111702712906E+03 energy without entropy= -0.111685012081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2670406E-04 (-0.3529841E-05)
number of electron 54.0000059 magnetization 1.7453711
augmentation part 2.3798620 magnetization 0.1758870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0303
2.2380 1.3235 1.3235 0.3917 0.3917 0.8990 0.6444
free energy = -0.111702739610E+03 energy without entropy= -0.111684442564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9210628E-05 (-0.3301460E-05)
number of electron 54.0000059 magnetization 1.7453711
augmentation part 2.3798620 magnetization 0.1758870
free energy = -0.111702748820E+03 energy without entropy= -0.111684645168E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3750 2 -59.2038 3 -59.4641 4 -59.9969 5 -59.2798
6 -60.0791 7 -42.5745 8 -42.6129 9 -42.5818 10 -42.2348
11 -42.2868 12 -42.1912 13 -42.1796 14 -41.5447 15 -41.4343
16 -42.3514 17 -42.3451 18 -42.3323 19 -81.0337 20 -79.7182
21 -81.0633
E-fermi : -4.5810 XC(G=0): -0.2754 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8892 1.00000
2 -25.4014 1.00000
3 -24.4850 1.00000
4 -19.4433 1.00000
5 -17.4204 1.00000
6 -17.1156 1.00000
7 -15.7241 1.00000
8 -14.7528 1.00000
9 -13.3462 1.00000
10 -12.1459 1.00000
11 -12.0040 1.00000
12 -11.4128 1.00000
13 -11.3436 1.00000
14 -11.1091 1.00000
15 -10.8471 1.00000
16 -10.7667 1.00000
17 -10.4314 1.00000
18 -10.3573 1.00000
19 -9.5652 1.00000
20 -9.0878 1.00000
21 -8.1600 1.00000
22 -7.9059 1.00000
23 -7.8091 1.00000
24 -7.4713 1.00000
25 -7.2431 1.00000
26 -6.4796 1.00000
27 -5.4060 1.00000
28 -4.6821 0.87314
29 -2.1710 -0.00000
30 -0.7009 -0.00000
31 -0.5669 -0.00000
32 -0.3471 -0.00000
33 -0.2391 -0.00000
34 -0.1212 -0.00000
35 -0.0858 -0.00000
36 0.1522 -0.00000
37 0.1959 -0.00000
38 0.2324 -0.00000
39 0.2951 -0.00000
40 0.3326 -0.00000
41 0.3826 -0.00000
42 0.3914 -0.00000
43 0.4404 -0.00000
44 0.4888 -0.00000
45 0.4974 -0.00000
46 0.5617 -0.00000
47 0.5957 -0.00000
48 0.6094 -0.00000
49 0.6120 -0.00000
50 0.6434 -0.00000
51 0.6723 -0.00000
52 0.6843 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7969 1.00000
2 -25.3103 1.00000
3 -23.5875 1.00000
4 -19.4024 1.00000
5 -17.3920 1.00000
6 -17.0956 1.00000
7 -15.3968 1.00000
8 -14.6826 1.00000
9 -13.2333 1.00000
10 -12.0954 1.00000
11 -11.9365 1.00000
12 -11.3728 1.00000
13 -11.2981 1.00000
14 -11.0713 1.00000
15 -10.8315 1.00000
16 -10.3790 1.00000
17 -10.2620 1.00000
18 -10.1142 1.00000
19 -9.1322 1.00000
20 -8.9233 1.00000
21 -8.0059 1.00000
22 -7.7945 1.00000
23 -7.7135 1.00000
24 -7.4259 1.00000
25 -7.1458 1.00000
26 -5.0012 1.00569
27 -4.4777 0.12117
28 -3.1533 -0.00000
29 -2.1126 -0.00000
30 -0.6193 -0.00000
31 -0.4650 -0.00000
32 -0.2768 -0.00000
33 -0.1727 -0.00000
34 -0.0835 -0.00000
35 0.0488 -0.00000
36 0.1355 -0.00000
37 0.1985 -0.00000
38 0.2505 -0.00000
39 0.2864 -0.00000
40 0.3330 -0.00000
41 0.3730 -0.00000
42 0.3875 -0.00000
43 0.4487 -0.00000
44 0.4567 -0.00000
45 0.4829 -0.00000
46 0.5146 -0.00000
47 0.5522 -0.00000
48 0.5661 -0.00000
49 0.5682 -0.00000
50 0.6090 -0.00000
51 0.6154 -0.00000
52 0.6564 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.735 27.542 -0.002 0.010 -0.000 -0.003 0.019 -0.001
27.542 38.442 -0.002 0.014 -0.001 -0.004 0.026 -0.002
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.167 0.004
-0.000 -0.001 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.003 -0.004 8.166 0.005 -0.000 15.245 0.009 -0.000
0.019 0.026 0.005 8.167 0.004 0.009 15.247 0.008
-0.001 -0.002 -0.000 0.004 8.164 -0.000 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.675 27.459 -0.009 -0.009 -0.008 -0.016 -0.016 -0.014
27.459 38.327 -0.012 -0.012 -0.011 -0.023 -0.022 -0.020
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.009 -0.012 -0.002 4.347 -0.002 -0.004 8.110 -0.004
-0.008 -0.011 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.006
-0.016 -0.022 -0.004 8.110 -0.004 -0.007 15.141 -0.008
-0.014 -0.020 -0.004 -0.004 8.124 -0.006 -0.008 15.166
total augmentation occupancy for first ion, spin component: 1
8.987 -4.466 -1.583 -1.409 -1.686 0.623 0.439 0.664
-4.466 2.522 1.115 0.868 1.178 -0.396 -0.217 -0.420
-1.583 1.115 5.066 -0.528 -0.376 -1.602 0.174 0.186
-1.409 0.868 -0.528 2.576 -0.536 0.174 -0.577 0.180
-1.686 1.178 -0.376 -0.536 4.817 0.186 0.180 -1.498
0.623 -0.396 -1.602 0.174 0.186 0.534 -0.050 -0.077
0.439 -0.217 0.174 -0.577 0.180 -0.050 0.153 -0.052
0.664 -0.420 0.186 0.180 -1.498 -0.077 -0.052 0.492
total augmentation occupancy for first ion, spin component: 2
0.567 -0.360 0.016 -0.051 0.013 -0.013 -0.018 -0.011
-0.360 0.295 0.068 0.258 0.068 -0.001 -0.009 -0.003
0.016 0.068 0.157 0.154 0.062 -0.044 -0.002 -0.005
-0.051 0.258 0.154 0.549 0.153 -0.005 -0.050 -0.004
0.013 0.068 0.062 0.153 0.153 -0.005 -0.001 -0.042
-0.013 -0.001 -0.044 -0.005 -0.005 0.015 -0.003 -0.000
-0.018 -0.009 -0.002 -0.050 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.005 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.90995 1765.03975 220.59712 223.13474 -363.45042 -311.92591
Hartree 1715.46795 2177.29232 1064.65318 117.40186 -287.15167 -228.09834
E(xc) -214.28363 -213.25848 -214.14334 0.77655 -0.04971 -0.28206
Local -3349.56893 -4484.55222 -1876.60405 -332.42313 646.06874 535.14770
n-local -85.57597 -84.00748 -94.76316 -1.67769 -3.24708 -1.56178
augment 13.02518 12.14905 16.37347 0.19931 0.73739 0.26111
Kinetic 847.43951 823.07107 878.99087 -7.36835 6.92483 6.40135
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6417948 -3.3218346 -3.9517613 0.0432880 -0.1679225 -0.0579330
in kB -0.4862334 -0.4435140 -0.5276185 0.0057796 -0.0224201 -0.0077349
external PRESSURE = -0.4857887 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.106E+03 -.529E+02 -.717E+02 0.107E+03 0.537E+02 0.701E+02 -.347E+00 -.831E+00 0.161E+01 0.211E-02 -.975E-03 0.653E-03
-.480E+02 0.325E+02 0.870E+02 0.468E+02 -.346E+02 -.862E+02 0.122E+01 0.213E+01 -.826E+00 0.183E-02 -.170E-02 0.443E-03
-.124E+03 -.130E+03 0.904E+01 0.124E+03 0.131E+03 -.899E+01 -.598E+00 -.612E+00 -.312E-01 0.245E-02 -.133E-02 0.437E-04
0.746E+02 0.162E+03 -.854E+02 -.791E+02 -.167E+03 0.885E+02 0.455E+01 0.447E+01 -.313E+01 0.347E-02 -.230E-05 -.909E-03
-.533E+02 -.111E+03 0.107E+02 0.545E+02 0.116E+03 -.109E+02 -.126E+01 -.422E+01 0.214E+00 0.154E-02 0.121E-02 0.768E-02
0.113E+03 -.164E+03 0.156E+01 -.116E+03 0.171E+03 -.218E+01 0.285E+01 -.640E+01 0.653E+00 0.505E-03 0.586E-03 0.114E-02
-.926E+01 0.184E+02 0.731E+02 0.899E+01 -.203E+02 -.781E+02 0.275E+00 0.186E+01 0.516E+01 0.483E-03 -.254E-03 0.261E-03
-.418E+02 -.433E+02 0.437E+02 0.446E+02 0.462E+02 -.478E+02 -.269E+01 -.297E+01 0.410E+01 0.393E-03 -.339E-03 0.221E-03
-.269E+02 -.397E+02 -.516E+02 0.274E+02 0.417E+02 0.568E+02 -.549E+00 -.204E+01 -.528E+01 0.311E-03 -.301E-03 0.770E-04
-.225E+02 0.736E+02 -.252E+02 0.250E+02 -.783E+02 0.265E+02 -.261E+01 0.485E+01 -.139E+01 0.590E-03 0.156E-03 -.186E-03
0.284E+02 0.848E+00 -.702E+02 -.303E+02 0.146E+01 0.748E+02 0.188E+01 -.238E+01 -.467E+01 0.681E-03 0.112E-03 -.827E-04
0.589E+02 0.403E+02 0.284E+02 -.633E+02 -.414E+02 -.316E+02 0.442E+01 0.108E+01 0.331E+01 0.624E-03 -.221E-04 -.191E-03
-.595E+02 0.853E+01 0.122E+01 0.644E+02 -.100E+02 -.122E+01 -.486E+01 0.151E+01 0.662E-02 0.187E-03 0.393E-04 0.117E-03
0.555E+01 -.379E+02 0.532E+02 -.618E+01 0.404E+02 -.579E+02 0.646E+00 -.255E+01 0.462E+01 0.426E-03 0.421E-03 0.127E-03
0.425E+01 -.467E+02 -.450E+02 -.474E+01 0.500E+02 0.491E+02 0.520E+00 -.336E+01 -.410E+01 -.266E-03 0.120E-03 0.500E-03
0.777E+02 -.158E+02 0.651E+01 -.833E+02 0.155E+02 -.707E+01 0.566E+01 0.321E+00 0.541E+00 0.268E-03 0.246E-03 0.173E-03
0.355E+01 -.557E+02 -.555E+02 -.242E+01 0.587E+02 0.600E+02 -.118E+01 -.298E+01 -.457E+01 0.111E-03 -.333E-05 -.247E-04
-.192E+01 -.534E+02 0.522E+02 0.400E+01 0.561E+02 -.566E+02 -.216E+01 -.262E+01 0.446E+01 0.297E-04 0.376E-04 0.336E-03
-.171E+03 0.134E+03 0.586E+02 0.198E+03 -.146E+03 -.779E+02 -.271E+02 0.115E+02 0.194E+02 0.907E-03 0.115E-02 -.558E-03
0.132E+03 0.163E+03 -.147E+02 -.155E+03 -.198E+03 0.180E+02 0.233E+02 0.352E+02 -.329E+01 -.186E-04 -.996E-03 0.153E-02
0.146E+03 0.574E+02 -.218E+02 -.164E+03 -.861E+02 0.227E+02 0.179E+02 0.288E+02 -.954E+00 0.173E-02 0.133E-02 0.245E-02
-----------------------------------------------------------------------------------------------
-.199E+02 -.608E+02 -.158E+02 0.000E+00 -.142E-13 -.213E-13 0.199E+02 0.608E+02 0.158E+02 0.184E-01 -.518E-03 0.138E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.80934 10.15089 10.65962 -0.092625 -0.078754 -0.025406
6.79827 10.97994 9.30333 -0.030393 -0.026125 -0.029129
7.49804 12.09434 9.56738 0.029554 -0.026709 0.020683
4.98408 7.66871 11.30601 0.034015 0.013762 -0.015419
24.52183 10.17592 9.70029 -0.018555 0.067268 0.030657
3.67968 11.85047 10.47316 0.047131 -0.041992 0.029552
6.74015 10.60844 8.26639 0.003334 0.023431 0.166090
8.01120 12.66101 8.78635 0.042426 -0.015215 -0.045655
7.59716 12.48826 10.58604 -0.049139 -0.023448 -0.064545
5.49370 6.73049 11.57288 -0.023860 0.061192 -0.062242
4.62122 8.15630 12.22983 0.033463 -0.076508 -0.108499
4.11964 7.45615 10.65415 0.083604 -0.006198 0.074347
25.59358 9.84604 9.69973 0.005375 0.016709 0.007432
24.39258 10.71504 8.73499 0.010337 -0.005218 -0.045710
24.42012 10.88343 10.55496 0.028960 -0.033132 -0.000465
2.58694 11.78557 10.36800 0.062577 0.008687 -0.015440
3.92025 12.43395 11.37877 -0.044086 -0.021856 -0.037372
4.11015 12.36157 9.59513 -0.084153 0.020421 0.031270
5.92718 8.50466 10.60150 -0.130545 0.101308 0.090774
23.76278 9.05392 9.80674 -0.021548 -0.054355 -0.003685
4.18559 10.51100 10.57571 0.114129 0.096732 0.002761
-----------------------------------------------------------------------------------
total drift: 0.007339 -0.004928 0.020230
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7027488203 eV
energy without entropy= -111.6846451682 energy(sigma->0) = -111.69671427
d Force = 0.3478911E-02[ 0.284E-02, 0.411E-02] d Energy = 0.3483048E-02-0.414E-05
d Force = 0.1012472E+00[ 0.111E+00, 0.911E-01] d Ewald = 0.1012337E+00 0.135E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003483 1 .order -0.003479 -0.004115 -0.002843
(g-gl).g = 0.155E-01 g.g = 0.163E-01 gl.gl = 0.223E-01
g(Force) = 0.163E-01 g(Stress)= 0.000E+00 ortho = 0.166E-03
gamma = 0.69400
trial = 0.25141
opt step = 0.81333 (harmonic = 0.81333) maximal distance =0.02200530
next E = -111.705922 (d E = -0.00666)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.5171185E-03 (-0.2320414E+00)
number of electron 54.0000060 magnetization 1.7473879
augmentation part 2.3793764 magnetization 0.1497632
free energy = -0.111702222491E+03 energy without entropy= -0.111687523540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2692472E-02 (-0.5010144E-02)
number of electron 54.0000059 magnetization 1.7457939
augmentation part 2.3863355 magnetization 0.2220985
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3623
0.3623
free energy = -0.111704914963E+03 energy without entropy= -0.111680351506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1555187E-03 (-0.3531369E-03)
number of electron 54.0000059 magnetization 1.7451786
augmentation part 2.3815308 magnetization 0.1816019
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7560
1.0853 0.4266
free energy = -0.111705070481E+03 energy without entropy= -0.111686578572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5958295E-03 (-0.1099723E-03)
number of electron 54.0000060 magnetization 1.7473590
augmentation part 2.3766056 magnetization 0.1193627
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7614
1.2943 0.4950 0.4950
free energy = -0.111705666311E+03 energy without entropy= -0.111694973310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7287852E-03 (-0.1770050E-03)
number of electron 54.0000059 magnetization 1.7464992
augmentation part 2.3857122 magnetization 0.2280677
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9667
2.1559 0.9221 0.3943 0.3943
free energy = -0.111704937526E+03 energy without entropy= -0.111680441857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1863300E-03 (-0.8611373E-04)
number of electron 54.0000059 magnetization 1.7466864
augmentation part 2.3813742 magnetization 0.1760345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0259
2.1515 1.3270 0.8577 0.3966 0.3966
free energy = -0.111705123856E+03 energy without entropy= -0.111686892208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5430783E-03 (-0.1684801E-04)
number of electron 54.0000059 magnetization 1.7469885
augmentation part 2.3809075 magnetization 0.1700374
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
2.1330 1.8481 1.0664 0.3959 0.3959 0.6833
free energy = -0.111705666934E+03 energy without entropy= -0.111688223274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8285832E-04 (-0.1325345E-04)
number of electron 54.0000059 magnetization 1.7468721
augmentation part 2.3814469 magnetization 0.1775605
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0006
2.2709 1.2032 1.2032 0.3952 0.3952 0.8771 0.6593
free energy = -0.111705749792E+03 energy without entropy= -0.111687323242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3149240E-04 (-0.8936138E-05)
number of electron 54.0000059 magnetization 1.7468181
augmentation part 2.3812430 magnetization 0.1749276
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
2.3097 1.6642 1.6642 0.3952 0.3952 0.8984 0.8984 0.6488
free energy = -0.111705781285E+03 energy without entropy= -0.111687713240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 10) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1647503E-04 (-0.8001465E-05)
number of electron 54.0000059 magnetization 1.7468107
augmentation part 2.3812213 magnetization 0.1742218
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
2.2401 2.2401 2.3656 0.3952 0.3952 0.9425 0.9425 0.7313 0.6358
free energy = -0.111705797760E+03 energy without entropy= -0.111687799955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 11) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.9639732E-05 (-0.1198001E-04)
number of electron 54.0000059 magnetization 1.7469378
augmentation part 2.3812159 magnetization 0.1745016
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
2.4513 2.4513 2.4210 1.2226 1.2226 0.3952 0.3952 0.8085 0.7385 0.6276
free energy = -0.111705788120E+03 energy without entropy= -0.111687768956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1797560E-05 (-0.1030810E-04)
number of electron 54.0000059 magnetization 1.7470442
augmentation part 2.3812671 magnetization 0.1756332
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
2.4367 2.4367 2.4646 1.5001 1.2396 0.3952 0.3952 0.8611 0.8611 0.6833
0.6209
free energy = -0.111705786322E+03 energy without entropy= -0.111687660922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7549489E-04 (-0.6211884E-06)
number of electron 54.0000059 magnetization 1.7471189
augmentation part 2.3812563 magnetization 0.1753849
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
2.4465 2.4465 2.4731 1.6124 1.1987 0.9532 0.9532 0.3952 0.3952 0.6745
0.6745 0.6101
free energy = -0.111705861817E+03 energy without entropy= -0.111687767618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 14) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1429934E-04 (-0.2158320E-06)
number of electron 54.0000059 magnetization 1.7471958
augmentation part 2.3812343 magnetization 0.1751270
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
2.4439 2.4439 2.4892 1.5332 1.5332 0.3952 0.3952 0.9661 0.9661 0.8314
0.6838 0.6838 0.6172
free energy = -0.111705876117E+03 energy without entropy= -0.111687821806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1359290E-04 (-0.7044080E-07)
number of electron 54.0000059 magnetization 1.7473230
augmentation part 2.3812217 magnetization 0.1751313
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
2.4404 2.4404 2.5232 1.8374 1.8374 1.1037 1.0029 1.0029 0.3952 0.3952
0.7834 0.7274 0.6106 0.6106
free energy = -0.111705889710E+03 energy without entropy= -0.111687853947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1661841E-04 (-0.5008927E-07)
number of electron 54.0000059 magnetization 1.7474105
augmentation part 2.3812130 magnetization 0.1751433
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
2.4458 2.4458 2.6275 2.2789 1.3792 1.3792 1.0594 1.0594 0.3952 0.3952
0.8926 0.7072 0.7072 0.6075 0.6075
free energy = -0.111705906328E+03 energy without entropy= -0.111687880183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9783296E-05 (-0.3798860E-07)
number of electron 54.0000059 magnetization 1.7474105
augmentation part 2.3812130 magnetization 0.1751433
free energy = -0.111705916111E+03 energy without entropy= -0.111687873914E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3747 2 -59.1939 3 -59.4568 4 -60.0041 5 -59.2815
6 -60.0711 7 -42.6245 8 -42.6271 9 -42.5652 10 -42.2177
11 -42.2575 12 -42.1463 13 -42.1834 14 -41.5445 15 -41.4598
16 -42.3234 17 -42.3706 18 -42.3244 19 -81.0549 20 -79.7221
21 -81.0619
E-fermi : -4.5853 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 -25.9187 1.00000
2 -25.4329 1.00000
3 -24.4666 1.00000
4 -19.4273 1.00000
5 -17.4222 1.00000
6 -17.1056 1.00000
7 -15.7352 1.00000
8 -14.7648 1.00000
9 -13.3590 1.00000
10 -12.1638 1.00000
11 -11.9984 1.00000
12 -11.4221 1.00000
13 -11.3430 1.00000
14 -11.1168 1.00000
15 -10.8479 1.00000
16 -10.7635 1.00000
17 -10.4368 1.00000
18 -10.3621 1.00000
19 -9.5613 1.00000
20 -9.0843 1.00000
21 -8.1520 1.00000
22 -7.8985 1.00000
23 -7.8016 1.00000
24 -7.4579 1.00000
25 -7.2411 1.00000
26 -6.4915 1.00000
27 -5.4147 1.00000
28 -4.6868 0.87404
29 -2.1698 -0.00000
30 -0.6992 -0.00000
31 -0.5711 -0.00000
32 -0.3419 -0.00000
33 -0.2418 -0.00000
34 -0.1224 -0.00000
35 -0.0814 -0.00000
36 0.1445 -0.00000
37 0.1808 -0.00000
38 0.2264 -0.00000
39 0.2904 -0.00000
40 0.3224 -0.00000
41 0.3757 -0.00000
42 0.3795 -0.00000
43 0.4332 -0.00000
44 0.4762 -0.00000
45 0.4917 -0.00000
46 0.5486 -0.00000
47 0.5889 -0.00000
48 0.5939 -0.00000
49 0.6054 -0.00000
50 0.6312 -0.00000
51 0.6550 -0.00000
52 0.6686 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8271 1.00000
2 -25.3415 1.00000
3 -23.5651 1.00000
4 -19.3860 1.00000
5 -17.3935 1.00000
6 -17.0854 1.00000
7 -15.4082 1.00000
8 -14.6950 1.00000
9 -13.2468 1.00000
10 -12.1131 1.00000
11 -11.9309 1.00000
12 -11.3811 1.00000
13 -11.2980 1.00000
14 -11.0781 1.00000
15 -10.8320 1.00000
16 -10.3844 1.00000
17 -10.2694 1.00000
18 -10.1112 1.00000
19 -9.1281 1.00000
20 -8.9172 1.00000
21 -7.9957 1.00000
22 -7.7878 1.00000
23 -7.7064 1.00000
24 -7.4140 1.00000
25 -7.1445 1.00000
26 -5.0079 1.00546
27 -4.4819 0.12050
28 -3.1592 -0.00000
29 -2.1102 -0.00000
30 -0.6122 -0.00000
31 -0.4662 -0.00000
32 -0.2735 -0.00000
33 -0.1671 -0.00000
34 -0.0812 -0.00000
35 0.0625 -0.00000
36 0.1409 -0.00000
37 0.2046 -0.00000
38 0.2524 -0.00000
39 0.2924 -0.00000
40 0.3306 -0.00000
41 0.3749 -0.00000
42 0.3881 -0.00000
43 0.4492 -0.00000
44 0.4578 -0.00000
45 0.4864 -0.00000
46 0.5199 -0.00000
47 0.5511 -0.00000
48 0.5588 -0.00000
49 0.5695 -0.00000
50 0.6129 -0.00000
51 0.6157 -0.00000
52 0.6552 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.735 27.542 -0.002 0.010 -0.001 -0.004 0.019 -0.001
27.542 38.442 -0.002 0.014 -0.001 -0.005 0.026 -0.002
-0.002 -0.002 4.377 0.003 -0.000 8.167 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.167 0.005
-0.001 -0.001 -0.000 0.002 4.376 -0.000 0.005 8.164
-0.004 -0.005 8.167 0.005 -0.000 15.246 0.009 -0.000
0.019 0.026 0.005 8.167 0.005 0.009 15.247 0.008
-0.001 -0.002 -0.000 0.005 8.164 -0.000 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.675 27.459 -0.009 -0.008 -0.008 -0.017 -0.016 -0.014
27.459 38.326 -0.012 -0.012 -0.011 -0.023 -0.022 -0.020
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.012 -0.002 4.346 -0.002 -0.004 8.110 -0.004
-0.008 -0.011 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.016 -0.022 -0.004 8.110 -0.004 -0.007 15.140 -0.008
-0.014 -0.020 -0.004 -0.004 8.124 -0.007 -0.008 15.166
total augmentation occupancy for first ion, spin component: 1
9.004 -4.478 -1.630 -1.415 -1.694 0.641 0.442 0.667
-4.478 2.530 1.144 0.874 1.184 -0.407 -0.219 -0.422
-1.630 1.144 5.099 -0.502 -0.380 -1.616 0.164 0.188
-1.415 0.874 -0.502 2.567 -0.529 0.164 -0.575 0.178
-1.694 1.184 -0.380 -0.529 4.812 0.188 0.178 -1.496
0.641 -0.407 -1.616 0.164 0.188 0.539 -0.046 -0.078
0.442 -0.219 0.164 -0.575 0.178 -0.046 0.152 -0.052
0.667 -0.422 0.188 0.178 -1.496 -0.078 -0.052 0.492
total augmentation occupancy for first ion, spin component: 2
0.566 -0.359 0.015 -0.051 0.013 -0.012 -0.018 -0.010
-0.359 0.295 0.068 0.259 0.068 -0.002 -0.009 -0.003
0.015 0.068 0.157 0.153 0.061 -0.044 -0.002 -0.004
-0.051 0.259 0.153 0.551 0.153 -0.005 -0.050 -0.004
0.013 0.068 0.061 0.153 0.153 -0.005 -0.001 -0.042
-0.012 -0.002 -0.044 -0.005 -0.005 0.015 -0.003 -0.000
-0.018 -0.009 -0.002 -0.050 -0.001 -0.003 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1067.89615 1767.22617 219.12422 222.40479 -360.23933 -313.69392
Hartree 1715.30381 2178.23368 1063.46878 116.81218 -285.25904 -228.98255
E(xc) -214.29876 -213.27451 -214.16365 0.77718 -0.04454 -0.29232
Local -3348.68623 -4487.42444 -1873.83289 -331.11035 641.06283 537.76575
n-local -85.69246 -83.96474 -94.85667 -1.67953 -3.24803 -1.44156
augment 13.04971 12.14252 16.37825 0.19489 0.74369 0.23474
Kinetic 847.71280 822.86966 879.18770 -7.39405 6.85776 6.27128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7708282 -3.2475088 -3.7501008 0.0051103 -0.1266571 -0.1385856
in kB -0.5034613 -0.4335904 -0.5006939 0.0006823 -0.0169106 -0.0185032
external PRESSURE = -0.4792485 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.106E+03 -.541E+02 -.726E+02 0.107E+03 0.548E+02 0.710E+02 -.311E+00 -.667E+00 0.155E+01 0.925E-03 -.585E-03 0.539E-04
-.468E+02 0.311E+02 0.858E+02 0.455E+02 -.331E+02 -.849E+02 0.132E+01 0.203E+01 -.713E+00 0.624E-03 -.636E-03 0.275E-03
-.124E+03 -.129E+03 0.925E+01 0.125E+03 0.130E+03 -.915E+01 -.698E+00 -.590E+00 -.953E-02 0.346E-03 -.537E-03 0.262E-03
0.742E+02 0.164E+03 -.856E+02 -.789E+02 -.168E+03 0.888E+02 0.444E+01 0.452E+01 -.314E+01 0.116E-02 -.103E-03 -.254E-03
-.529E+02 -.111E+03 0.105E+02 0.542E+02 0.115E+03 -.107E+02 -.128E+01 -.424E+01 0.145E+00 -.118E-03 0.299E-03 0.606E-04
0.112E+03 -.164E+03 0.165E+01 -.115E+03 0.171E+03 -.234E+01 0.275E+01 -.641E+01 0.609E+00 0.431E-03 0.726E-04 0.149E-03
-.965E+01 0.193E+02 0.731E+02 0.940E+01 -.213E+02 -.784E+02 0.244E+00 0.199E+01 0.523E+01 0.180E-03 -.189E-03 0.630E-04
-.421E+02 -.429E+02 0.439E+02 0.450E+02 0.458E+02 -.481E+02 -.273E+01 -.295E+01 0.414E+01 0.120E-03 -.112E-03 0.399E-04
-.265E+02 -.402E+02 -.513E+02 0.270E+02 0.422E+02 0.564E+02 -.511E+00 -.210E+01 -.524E+01 0.887E-04 -.114E-03 0.402E-04
-.228E+02 0.734E+02 -.249E+02 0.254E+02 -.782E+02 0.262E+02 -.262E+01 0.482E+01 -.137E+01 0.309E-03 -.578E-04 -.627E-04
0.283E+02 0.127E+01 -.703E+02 -.301E+02 0.954E+00 0.747E+02 0.187E+01 -.234E+01 -.465E+01 0.247E-03 -.281E-04 -.203E-04
0.588E+02 0.405E+02 0.280E+02 -.630E+02 -.416E+02 -.311E+02 0.438E+01 0.109E+01 0.323E+01 0.237E-03 -.577E-04 -.602E-04
-.595E+02 0.853E+01 0.128E+01 0.644E+02 -.100E+02 -.129E+01 -.487E+01 0.151E+01 0.169E-01 -.731E-04 0.709E-04 0.107E-04
0.556E+01 -.378E+02 0.532E+02 -.619E+01 0.403E+02 -.578E+02 0.646E+00 -.253E+01 0.461E+01 -.273E-04 0.671E-04 0.639E-05
0.437E+01 -.467E+02 -.451E+02 -.488E+01 0.501E+02 0.493E+02 0.535E+00 -.337E+01 -.413E+01 -.364E-04 0.613E-04 0.241E-04
0.776E+02 -.159E+02 0.666E+01 -.831E+02 0.156E+02 -.722E+01 0.563E+01 0.301E+00 0.553E+00 0.510E-04 0.504E-04 0.336E-04
0.380E+01 -.560E+02 -.555E+02 -.264E+01 0.590E+02 0.601E+02 -.115E+01 -.303E+01 -.461E+01 0.930E-04 0.223E-04 0.453E-04
-.192E+01 -.533E+02 0.524E+02 0.401E+01 0.559E+02 -.568E+02 -.215E+01 -.260E+01 0.447E+01 0.859E-04 -.264E-04 0.810E-04
-.170E+03 0.133E+03 0.601E+02 0.196E+03 -.144E+03 -.799E+02 -.269E+02 0.111E+02 0.198E+02 0.218E-02 -.803E-03 -.210E-03
0.131E+03 0.162E+03 -.143E+02 -.155E+03 -.197E+03 0.175E+02 0.232E+02 0.351E+02 -.318E+01 -.114E-03 0.494E-03 0.190E-03
0.146E+03 0.573E+02 -.226E+02 -.164E+03 -.860E+02 0.236E+02 0.179E+02 0.288E+02 -.937E+00 0.132E-02 -.337E-03 0.153E-05
-----------------------------------------------------------------------------------------------
-.197E+02 -.605E+02 -.164E+02 0.284E-13 -.142E-13 -.284E-13 0.197E+02 0.605E+02 0.164E+02 0.802E-02 -.245E-02 0.728E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.80339 10.15396 10.66566 -0.073208 0.039124 -0.078054
6.79633 10.98128 9.30588 0.027325 0.051411 0.243892
7.50629 12.09227 9.56390 -0.094193 -0.089816 0.087179
4.99025 7.66746 11.30048 -0.170961 -0.074241 0.050177
24.52289 10.17683 9.70144 -0.063021 -0.017040 -0.042759
3.67578 11.85470 10.47718 -0.080419 -0.067494 -0.084319
6.74563 10.59500 8.28159 -0.011501 -0.028233 -0.052290
8.02267 12.64985 8.78168 0.089467 0.009818 -0.100710
7.59879 12.49829 10.57958 -0.045028 -0.046612 -0.094133
5.50487 6.72948 11.56485 -0.034458 0.100088 -0.081533
4.62597 8.14986 12.22928 0.051191 -0.108648 -0.155557
4.11866 7.44937 10.65241 0.187287 0.014755 0.142872
25.59404 9.84668 9.69896 0.009872 0.014923 0.010946
24.39310 10.71494 8.73423 0.012781 -0.016405 -0.008227
24.41896 10.88197 10.55479 0.023254 0.000920 0.037718
2.58124 11.79249 10.36902 0.112635 -0.008071 -0.010466
3.90905 12.44002 11.37939 0.008617 0.022283 0.045081
4.10451 12.36272 9.59656 -0.066620 0.031135 0.042562
5.91822 8.51107 10.59733 -0.027150 0.075098 0.031794
23.76298 9.05208 9.80545 0.020618 0.008864 -0.004274
4.17987 10.51578 10.58131 0.123512 0.088139 0.020099
-----------------------------------------------------------------------------------
total drift: 0.007539 -0.002356 0.011772
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7059161112 eV
energy without entropy= -111.6878739138 energy(sigma->0) = -111.69990205
d Force = 0.3184823E-02[ 0.154E-04, 0.635E-02] d Energy = 0.3167291E-02 0.175E-04
d Force = 0.3004714E+00[ 0.352E+00, 0.249E+00] d Ewald = 0.3003221E+00 0.149E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2870590E-02 (-0.7145007E-01)
number of electron 54.0000056 magnetization 1.7472753
augmentation part 2.3836501 magnetization 0.1790863
free energy = -0.111708776918E+03 energy without entropy= -0.111690126134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9811047E-03 (-0.1470739E-02)
number of electron 54.0000056 magnetization 1.7466222
augmentation part 2.3835517 magnetization 0.1834556
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9912
0.9912
free energy = -0.111709758023E+03 energy without entropy= -0.111690692046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1619121E-03 (-0.4595285E-04)
number of electron 54.0000056 magnetization 1.7470782
augmentation part 2.3814783 magnetization 0.1601891
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
1.0249 0.2771
free energy = -0.111709596110E+03 energy without entropy= -0.111693603606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8349439E-04 (-0.2848284E-04)
number of electron 54.0000056 magnetization 1.7473671
augmentation part 2.3830303 magnetization 0.1745185
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0597
1.9912 0.8350 0.3529
free energy = -0.111709679605E+03 energy without entropy= -0.111691464746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1894266E-03 (-0.2349255E-04)
number of electron 54.0000056 magnetization 1.7466588
augmentation part 2.3858799 magnetization 0.2083743
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9970
2.2769 0.8938 0.4086 0.4086
free energy = -0.111709869031E+03 energy without entropy= -0.111687720209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3378696E-03 (-0.1840600E-04)
number of electron 54.0000056 magnetization 1.7466864
augmentation part 2.3828664 magnetization 0.1718489
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
2.3499 0.8216 0.8216 0.3844 0.3844
free energy = -0.111709531162E+03 energy without entropy= -0.111691779083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 7) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2900470E-03 (-0.2376474E-05)
number of electron 54.0000056 magnetization 1.7466740
augmentation part 2.3829588 magnetization 0.1732600
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
2.3351 1.6248 1.0891 0.3900 0.3900 0.6565
free energy = -0.111709821209E+03 energy without entropy= -0.111691877462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2839613E-04 (-0.1071817E-05)
number of electron 54.0000056 magnetization 1.7466311
augmentation part 2.3832050 magnetization 0.1771744
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
2.3906 1.2635 1.2635 0.3900 0.3900 0.7812 0.6485
free energy = -0.111709849605E+03 energy without entropy= -0.111691408746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1145217E-04 (-0.9250362E-06)
number of electron 54.0000056 magnetization 1.7466345
augmentation part 2.3831558 magnetization 0.1762853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
2.3790 1.0740 1.0740 0.3896 0.3896 0.8249 0.8249 0.6279
free energy = -0.111709861057E+03 energy without entropy= -0.111691541386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1533917E-06 (-0.1819226E-06)
number of electron 54.0000056 magnetization 1.7466345
augmentation part 2.3831558 magnetization 0.1762853
free energy = -0.111709861210E+03 energy without entropy= -0.111691577001E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3720 2 -59.1906 3 -59.4543 4 -60.0034 5 -59.2765
6 -60.0719 7 -42.6194 8 -42.6055 9 -42.5722 10 -42.2269
11 -42.2768 12 -42.1688 13 -42.1717 14 -41.5443 15 -41.4559
16 -42.3369 17 -42.3657 18 -42.3308 19 -81.0610 20 -79.7122
21 -81.0727
E-fermi : -4.5782 XC(G=0): -0.2826 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9373 1.00000
2 -25.4503 1.00000
3 -24.4525 1.00000
4 -19.4342 1.00000
5 -17.4400 1.00000
6 -17.1201 1.00000
7 -15.7298 1.00000
8 -14.7643 1.00000
9 -13.3683 1.00000
10 -12.1778 1.00000
11 -11.9971 1.00000
12 -11.4349 1.00000
13 -11.3529 1.00000
14 -11.1313 1.00000
15 -10.8644 1.00000
16 -10.7509 1.00000
17 -10.4470 1.00000
18 -10.3592 1.00000
19 -9.5519 1.00000
20 -9.0782 1.00000
21 -8.1566 1.00000
22 -7.9036 1.00000
23 -7.8062 1.00000
24 -7.4633 1.00000
25 -7.2489 1.00000
26 -6.4817 1.00000
27 -5.4086 1.00000
28 -4.6793 0.87316
29 -2.1622 -0.00000
30 -0.7058 -0.00000
31 -0.5807 -0.00000
32 -0.3477 -0.00000
33 -0.2512 -0.00000
34 -0.1294 -0.00000
35 -0.0920 -0.00000
36 0.1254 -0.00000
37 0.1582 -0.00000
38 0.2069 -0.00000
39 0.2653 -0.00000
40 0.3036 -0.00000
41 0.3267 -0.00000
42 0.3505 -0.00000
43 0.4071 -0.00000
44 0.4407 -0.00000
45 0.4576 -0.00000
46 0.5091 -0.00000
47 0.5352 -0.00000
48 0.5575 -0.00000
49 0.5719 -0.00000
50 0.6038 -0.00000
51 0.6284 -0.00000
52 0.6400 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8460 1.00000
2 -25.3594 1.00000
3 -23.5522 1.00000
4 -19.3929 1.00000
5 -17.4112 1.00000
6 -17.1000 1.00000
7 -15.4035 1.00000
8 -14.6944 1.00000
9 -13.2575 1.00000
10 -12.1274 1.00000
11 -11.9293 1.00000
12 -11.3930 1.00000
13 -11.3085 1.00000
14 -11.0929 1.00000
15 -10.8486 1.00000
16 -10.3946 1.00000
17 -10.2668 1.00000
18 -10.0999 1.00000
19 -9.1194 1.00000
20 -8.9103 1.00000
21 -7.9991 1.00000
22 -7.7942 1.00000
23 -7.7128 1.00000
24 -7.4200 1.00000
25 -7.1524 1.00000
26 -5.0020 1.00534
27 -4.4751 0.12150
28 -3.1519 -0.00000
29 -2.1017 -0.00000
30 -0.6097 -0.00000
31 -0.4680 -0.00000
32 -0.2612 -0.00000
33 -0.1577 -0.00000
34 -0.0656 -0.00000
35 0.0729 -0.00000
36 0.1690 -0.00000
37 0.2288 -0.00000
38 0.2822 -0.00000
39 0.3155 -0.00000
40 0.3522 -0.00000
41 0.3995 -0.00000
42 0.4258 -0.00000
43 0.4733 -0.00000
44 0.4882 -0.00000
45 0.5136 -0.00000
46 0.5632 -0.00000
47 0.5941 -0.00000
48 0.6026 -0.00000
49 0.6086 -0.00000
50 0.6453 -0.00000
51 0.6548 -0.00000
52 0.6897 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.736 27.542 -0.002 0.010 -0.001 -0.004 0.019 -0.001
27.542 38.442 -0.003 0.014 -0.001 -0.005 0.026 -0.002
-0.002 -0.003 4.377 0.003 -0.000 8.167 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.168 0.004
-0.001 -0.001 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.004 -0.005 8.167 0.005 -0.000 15.246 0.009 -0.001
0.019 0.026 0.005 8.168 0.004 0.009 15.248 0.008
-0.001 -0.002 -0.000 0.004 8.164 -0.001 0.008 15.242
pseudopotential strength for first ion, spin component: 2
19.676 27.459 -0.009 -0.008 -0.008 -0.017 -0.016 -0.015
27.459 38.327 -0.012 -0.012 -0.011 -0.023 -0.022 -0.020
-0.009 -0.012 4.355 -0.002 -0.002 8.126 -0.004 -0.004
-0.008 -0.012 -0.002 4.347 -0.002 -0.004 8.110 -0.004
-0.008 -0.011 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.126 -0.004 -0.004 15.170 -0.007 -0.007
-0.016 -0.022 -0.004 8.110 -0.004 -0.007 15.141 -0.008
-0.015 -0.020 -0.004 -0.004 8.124 -0.007 -0.008 15.167
total augmentation occupancy for first ion, spin component: 1
9.059 -4.511 -1.645 -1.421 -1.715 0.647 0.444 0.676
-4.511 2.548 1.153 0.878 1.197 -0.411 -0.221 -0.427
-1.645 1.153 5.132 -0.494 -0.386 -1.628 0.161 0.191
-1.421 0.878 -0.494 2.569 -0.530 0.161 -0.576 0.179
-1.715 1.197 -0.386 -0.530 4.844 0.191 0.179 -1.508
0.647 -0.411 -1.628 0.161 0.191 0.544 -0.045 -0.079
0.444 -0.221 0.161 -0.576 0.179 -0.045 0.152 -0.052
0.676 -0.427 0.191 0.179 -1.508 -0.079 -0.052 0.496
total augmentation occupancy for first ion, spin component: 2
0.566 -0.359 0.015 -0.050 0.013 -0.012 -0.018 -0.010
-0.359 0.295 0.067 0.258 0.068 -0.002 -0.008 -0.003
0.015 0.067 0.156 0.152 0.061 -0.044 -0.002 -0.004
-0.050 0.258 0.152 0.550 0.153 -0.005 -0.049 -0.004
0.013 0.068 0.061 0.153 0.152 -0.005 -0.001 -0.042
-0.012 -0.002 -0.044 -0.005 -0.005 0.015 -0.003 -0.000
-0.018 -0.008 -0.002 -0.049 -0.001 -0.003 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.042 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.79453 1769.27524 217.57956 221.78419 -358.95333 -314.37048
Hartree 1715.98958 2179.35648 1062.83684 116.51262 -284.51571 -229.43311
E(xc) -214.34386 -213.31813 -214.21039 0.77611 -0.04085 -0.29674
Local -3350.27770 -4490.42934 -1871.72217 -330.20376 639.10371 538.97021
n-local -85.76929 -83.99015 -94.95102 -1.67196 -3.27993 -1.41013
augment 13.06287 12.14437 16.38299 0.19324 0.75021 0.22091
Kinetic 848.03997 822.98096 879.49461 -7.38220 6.89352 6.22489
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5597641 -3.0364238 -3.6454388 0.0082301 -0.0423812 -0.0944455
in kB -0.4752811 -0.4054074 -0.4867200 0.0010988 -0.0056585 -0.0126099
external PRESSURE = -0.4558028 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.106E+03 -.544E+02 -.730E+02 0.107E+03 0.551E+02 0.713E+02 -.249E+00 -.613E+00 0.157E+01 -.109E-03 -.244E-02 -.699E-03
-.463E+02 0.308E+02 0.854E+02 0.449E+02 -.328E+02 -.844E+02 0.135E+01 0.194E+01 -.745E+00 0.890E-03 -.160E-02 0.619E-04
-.125E+03 -.129E+03 0.971E+01 0.126E+03 0.130E+03 -.965E+01 -.700E+00 -.532E+00 -.401E-01 0.143E-02 -.120E-02 0.438E-04
0.737E+02 0.164E+03 -.853E+02 -.783E+02 -.169E+03 0.885E+02 0.445E+01 0.456E+01 -.314E+01 0.543E-03 -.184E-02 -.972E-03
-.528E+02 -.111E+03 0.104E+02 0.540E+02 0.115E+03 -.106E+02 -.126E+01 -.425E+01 0.128E+00 -.308E-03 -.125E-02 0.331E-02
0.112E+03 -.164E+03 0.181E+01 -.115E+03 0.171E+03 -.249E+01 0.277E+01 -.640E+01 0.634E+00 -.162E-02 -.219E-03 -.167E-03
-.987E+01 0.197E+02 0.730E+02 0.963E+01 -.218E+02 -.782E+02 0.226E+00 0.203E+01 0.521E+01 0.163E-03 -.506E-03 -.834E-04
-.423E+02 -.425E+02 0.439E+02 0.450E+02 0.454E+02 -.481E+02 -.272E+01 -.291E+01 0.412E+01 0.402E-03 -.128E-03 -.435E-04
-.264E+02 -.405E+02 -.511E+02 0.269E+02 0.426E+02 0.563E+02 -.497E+00 -.214E+01 -.524E+01 0.244E-03 -.981E-04 -.792E-05
-.232E+02 0.735E+02 -.248E+02 0.258E+02 -.782E+02 0.260E+02 -.265E+01 0.482E+01 -.136E+01 0.124E-03 -.209E-03 -.205E-03
0.282E+02 0.142E+01 -.704E+02 -.301E+02 0.831E+00 0.750E+02 0.187E+01 -.234E+01 -.468E+01 0.240E-04 -.375E-03 -.125E-03
0.589E+02 0.407E+02 0.280E+02 -.632E+02 -.418E+02 -.311E+02 0.441E+01 0.111E+01 0.324E+01 0.133E-03 -.279E-03 -.163E-03
-.595E+02 0.850E+01 0.129E+01 0.643E+02 -.999E+01 -.130E+01 -.486E+01 0.151E+01 0.184E-01 -.233E-03 -.655E-04 0.651E-04
0.554E+01 -.378E+02 0.532E+02 -.617E+01 0.403E+02 -.578E+02 0.641E+00 -.253E+01 0.461E+01 0.134E-03 -.699E-04 0.308E-03
0.438E+01 -.467E+02 -.452E+02 -.490E+01 0.500E+02 0.494E+02 0.536E+00 -.337E+01 -.414E+01 -.179E-03 -.209E-03 0.519E-04
0.776E+02 -.160E+02 0.673E+01 -.832E+02 0.157E+02 -.730E+01 0.565E+01 0.285E+00 0.559E+00 -.222E-03 -.120E-04 -.235E-04
0.394E+01 -.560E+02 -.554E+02 -.279E+01 0.591E+02 0.601E+02 -.113E+01 -.303E+01 -.460E+01 -.330E-03 0.988E-04 0.322E-04
-.193E+01 -.533E+02 0.525E+02 0.403E+01 0.559E+02 -.569E+02 -.215E+01 -.261E+01 0.448E+01 -.309E-03 0.243E-04 -.834E-04
-.169E+03 0.133E+03 0.605E+02 0.196E+03 -.144E+03 -.804E+02 -.268E+02 0.110E+02 0.199E+02 -.814E-03 -.176E-02 -.213E-02
0.131E+03 0.162E+03 -.142E+02 -.154E+03 -.197E+03 0.174E+02 0.232E+02 0.351E+02 -.315E+01 0.423E-03 0.373E-03 0.742E-03
0.146E+03 0.571E+02 -.233E+02 -.164E+03 -.858E+02 0.243E+02 0.178E+02 0.288E+02 -.102E+01 -.983E-03 -.167E-02 0.438E-03
-----------------------------------------------------------------------------------------------
-.199E+02 -.604E+02 -.164E+02 -.568E-13 0.000E+00 0.462E-13 0.199E+02 0.605E+02 0.164E+02 -.593E-03 -.134E-01 0.345E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.79931 10.15608 10.66783 -0.024903 0.076143 -0.058122
6.79566 10.98266 9.31038 -0.009826 -0.051430 0.198088
7.50942 12.09001 9.56319 -0.030624 0.031413 0.025181
4.99130 7.66585 11.29822 -0.121260 -0.064952 0.049702
24.52263 10.17709 9.70149 -0.050263 -0.047786 -0.049703
3.67268 11.85606 10.47821 -0.051444 -0.019309 -0.054424
6.74837 10.58755 8.28893 -0.013104 -0.017177 -0.049120
8.02988 12.64409 8.77791 0.056119 -0.037450 -0.048609
7.59907 12.50298 10.57496 -0.037180 -0.033810 -0.053671
5.51032 6.73024 11.55956 -0.024781 0.081339 -0.077789
4.62914 8.14506 12.22698 0.023881 -0.088787 -0.099480
4.12056 7.44598 10.65334 0.136809 0.001871 0.102743
25.59441 9.84721 9.69870 -0.002906 0.018413 0.010811
24.39354 10.71467 8.73373 0.009084 -0.015287 -0.000511
24.41865 10.88121 10.55519 0.018031 0.010393 0.039833
2.57970 11.79603 10.36942 0.060563 -0.031376 -0.016584
3.90325 12.44351 11.38030 0.016059 0.015483 0.034453
4.10068 12.36373 9.59787 -0.051241 0.041425 0.027668
5.91314 8.51542 10.59554 -0.003366 0.030580 0.012508
23.76336 9.05123 9.80471 0.028173 0.026562 -0.006390
4.17845 10.51944 10.58452 0.072179 0.073741 0.013417
-----------------------------------------------------------------------------------
total drift: 0.012514 -0.004279 0.008942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7098612105 eV
energy without entropy= -111.6915770006 energy(sigma->0) = -111.70376647
d Force = 0.3950162E-02[ 0.316E-02, 0.474E-02] d Energy = 0.3945099E-02 0.506E-05
d Force =-0.1402816E+01[-0.139E+01,-0.142E+01] d Ewald =-0.1402830E+01 0.143E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003945 1 .order -0.003950 -0.004743 -0.003158
(g-gl).g = 0.180E-01 g.g = 0.177E-01 gl.gl = 0.163E-01
g(Force) = 0.177E-01 g(Stress)= 0.000E+00 ortho = 0.273E-04
gamma = 1.10480
trial = 0.26819
opt step = 0.80237 (harmonic = 0.80237) maximal distance =0.02195950
next E = -111.713011 (d E = -0.00709)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.1185056E-02 (-0.2836339E+00)
number of electron 54.0000045 magnetization 1.7459929
augmentation part 2.3878078 magnetization 0.1834110
free energy = -0.111708676001E+03 energy without entropy= -0.111689173604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4024795E-02 (-0.5808127E-02)
number of electron 54.0000045 magnetization 1.7446971
augmentation part 2.3877742 magnetization 0.1904286
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0042
1.0042
free energy = -0.111712700795E+03 energy without entropy= -0.111692578800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5317321E-03 (-0.1538516E-03)
number of electron 54.0000045 magnetization 1.7455704
augmentation part 2.3839095 magnetization 0.1485052
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6654
1.0297 0.3011
free energy = -0.111712169063E+03 energy without entropy= -0.111697555684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2623590E-03 (-0.1122162E-03)
number of electron 54.0000045 magnetization 1.7458074
augmentation part 2.3870457 magnetization 0.1777338
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0756
2.0364 0.8418 0.3484
free energy = -0.111712431422E+03 energy without entropy= -0.111693291534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6156132E-03 (-0.6602825E-04)
number of electron 54.0000045 magnetization 1.7444277
augmentation part 2.3920289 magnetization 0.2376581
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0017
2.2883 0.8906 0.4140 0.4140
free energy = -0.111713047035E+03 energy without entropy= -0.111687304122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1210125E-02 (-0.6385549E-04)
number of electron 54.0000045 magnetization 1.7444614
augmentation part 2.3861823 magnetization 0.1667128
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9465
2.3788 0.8421 0.7514 0.3802 0.3802
free energy = -0.111711836910E+03 energy without entropy= -0.111694335760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1030864E-02 (-0.7402613E-05)
number of electron 54.0000045 magnetization 1.7443417
augmentation part 2.3865797 magnetization 0.1718212
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9990
2.3934 1.0914 1.0914 0.3852 0.3852 0.6475
free energy = -0.111712867775E+03 energy without entropy= -0.111694692326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 8) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6839438E-04 (-0.1609401E-05)
number of electron 54.0000045 magnetization 1.7441865
augmentation part 2.3868811 magnetization 0.1766325
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0363
2.4407 1.3337 1.3337 0.3851 0.3851 0.7340 0.6417
free energy = -0.111712936169E+03 energy without entropy= -0.111694146557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4346758E-04 (-0.4142494E-06)
number of electron 54.0000045 magnetization 1.7440825
augmentation part 2.3869406 magnetization 0.1769813
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9956
2.4400 1.3439 1.3439 0.3851 0.3851 0.7171 0.7171 0.6323
free energy = -0.111712979637E+03 energy without entropy= -0.111694144581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2230016E-04 (-0.2173768E-06)
number of electron 54.0000045 magnetization 1.7440737
augmentation part 2.3869553 magnetization 0.1767096
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8956
2.4388 1.3290 1.3290 0.3851 0.3851 0.6303 0.5695 0.5695 0.4239
free energy = -0.111713001937E+03 energy without entropy= -0.111694191861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1697209E-05 (-0.3214765E-07)
number of electron 54.0000045 magnetization 1.7440737
augmentation part 2.3869553 magnetization 0.1767096
free energy = -0.111713003634E+03 energy without entropy= -0.111694196237E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3671 2 -59.1845 3 -59.4497 4 -60.0036 5 -59.2665
6 -60.0736 7 -42.6067 8 -42.5627 9 -42.5844 10 -42.2460
11 -42.3165 12 -42.2155 13 -42.1499 14 -41.5349 15 -41.4555
16 -42.3647 17 -42.3558 18 -42.3433 19 -81.0734 20 -79.6931
21 -81.0948
E-fermi : -4.5640 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 -25.9744 1.00000
2 -25.4845 1.00000
3 -24.4250 1.00000
4 -19.4470 1.00000
5 -17.4761 1.00000
6 -17.1497 1.00000
7 -15.7190 1.00000
8 -14.7625 1.00000
9 -13.3868 1.00000
10 -12.2062 1.00000
11 -11.9941 1.00000
12 -11.4607 1.00000
13 -11.3723 1.00000
14 -11.1602 1.00000
15 -10.8973 1.00000
16 -10.7264 1.00000
17 -10.4662 1.00000
18 -10.3528 1.00000
19 -9.5334 1.00000
20 -9.0660 1.00000
21 -8.1668 1.00000
22 -7.9152 1.00000
23 -7.8137 1.00000
24 -7.4739 1.00000
25 -7.2649 1.00000
26 -6.4629 1.00000
27 -5.3968 1.00000
28 -4.6644 0.87122
29 -2.1473 -0.00000
30 -0.7090 -0.00000
31 -0.5861 -0.00000
32 -0.3513 -0.00000
33 -0.2525 -0.00000
34 -0.1282 -0.00000
35 -0.0972 -0.00000
36 0.1108 -0.00000
37 0.1400 -0.00000
38 0.1966 -0.00000
39 0.2502 -0.00000
40 0.2940 -0.00000
41 0.3006 -0.00000
42 0.3343 -0.00000
43 0.3972 -0.00000
44 0.4259 -0.00000
45 0.4455 -0.00000
46 0.4899 -0.00000
47 0.5097 -0.00000
48 0.5352 -0.00000
49 0.5591 -0.00000
50 0.5849 -0.00000
51 0.6104 -0.00000
52 0.6198 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8839 1.00000
2 -25.3948 1.00000
3 -23.5268 1.00000
4 -19.4056 1.00000
5 -17.4473 1.00000
6 -17.1296 1.00000
7 -15.3939 1.00000
8 -14.6925 1.00000
9 -13.2788 1.00000
10 -12.1564 1.00000
11 -11.9258 1.00000
12 -11.4166 1.00000
13 -11.3293 1.00000
14 -11.1222 1.00000
15 -10.8817 1.00000
16 -10.4133 1.00000
17 -10.2617 1.00000
18 -10.0771 1.00000
19 -9.1024 1.00000
20 -8.8966 1.00000
21 -8.0070 1.00000
22 -7.8096 1.00000
23 -7.7228 1.00000
24 -7.4316 1.00000
25 -7.1684 1.00000
26 -4.9904 1.00510
27 -4.4617 0.12369
28 -3.1379 -0.00000
29 -2.0851 -0.00000
30 -0.6085 -0.00000
31 -0.4717 -0.00000
32 -0.2606 -0.00000
33 -0.1526 -0.00000
34 -0.0551 -0.00000
35 0.0782 -0.00000
36 0.1886 -0.00000
37 0.2359 -0.00000
38 0.2983 -0.00000
39 0.3328 -0.00000
40 0.3737 -0.00000
41 0.4084 -0.00000
42 0.4434 -0.00000
43 0.4883 -0.00000
44 0.5143 -0.00000
45 0.5366 -0.00000
46 0.5825 -0.00000
47 0.6181 -0.00000
48 0.6191 -0.00000
49 0.6309 -0.00000
50 0.6680 -0.00000
51 0.6800 -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
19.736 27.543 -0.002 0.010 -0.001 -0.004 0.019 -0.002
27.543 38.443 -0.003 0.014 -0.001 -0.006 0.026 -0.003
-0.002 -0.003 4.378 0.003 -0.000 8.167 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.168 0.004
-0.001 -0.001 -0.000 0.002 4.376 -0.000 0.004 8.165
-0.004 -0.006 8.167 0.005 -0.000 15.247 0.009 -0.001
0.019 0.026 0.005 8.168 0.004 0.009 15.249 0.008
-0.002 -0.003 -0.000 0.004 8.165 -0.001 0.008 15.243
pseudopotential strength for first ion, spin component: 2
19.676 27.460 -0.009 -0.009 -0.008 -0.017 -0.016 -0.015
27.460 38.328 -0.012 -0.012 -0.011 -0.023 -0.022 -0.021
-0.009 -0.012 4.356 -0.002 -0.002 8.127 -0.004 -0.004
-0.009 -0.012 -0.002 4.347 -0.002 -0.004 8.111 -0.004
-0.008 -0.011 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.017 -0.023 8.127 -0.004 -0.004 15.172 -0.006 -0.007
-0.016 -0.022 -0.004 8.111 -0.004 -0.006 15.142 -0.008
-0.015 -0.021 -0.004 -0.004 8.125 -0.007 -0.008 15.169
total augmentation occupancy for first ion, spin component: 1
9.170 -4.577 -1.675 -1.434 -1.758 0.659 0.450 0.693
-4.577 2.586 1.171 0.885 1.223 -0.419 -0.224 -0.438
-1.675 1.171 5.197 -0.477 -0.401 -1.652 0.154 0.197
-1.434 0.885 -0.477 2.574 -0.533 0.154 -0.578 0.180
-1.758 1.223 -0.401 -0.533 4.909 0.197 0.180 -1.532
0.659 -0.419 -1.652 0.154 0.197 0.553 -0.043 -0.082
0.450 -0.224 0.154 -0.578 0.180 -0.043 0.153 -0.053
0.693 -0.438 0.197 0.180 -1.532 -0.082 -0.053 0.505
total augmentation occupancy for first ion, spin component: 2
0.565 -0.359 0.015 -0.049 0.014 -0.012 -0.019 -0.010
-0.359 0.294 0.066 0.256 0.067 -0.002 -0.008 -0.003
0.015 0.066 0.154 0.150 0.059 -0.044 -0.001 -0.004
-0.049 0.256 0.150 0.550 0.152 -0.005 -0.049 -0.004
0.014 0.067 0.059 0.152 0.152 -0.004 -0.001 -0.043
-0.012 -0.002 -0.044 -0.005 -0.004 0.015 -0.003 -0.000
-0.019 -0.008 -0.001 -0.049 -0.001 -0.003 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.58426 1773.31511 214.44033 220.43836 -356.39068 -315.69810
Hartree 1717.33172 2181.53815 1061.56036 115.87857 -283.06328 -230.26506
E(xc) -214.43081 -213.40222 -214.29979 0.77406 -0.03505 -0.30337
Local -3353.40502 -4496.30152 -1867.46582 -328.27257 635.28326 541.19421
n-local -85.90017 -84.03137 -95.13398 -1.66518 -3.32441 -1.37615
augment 13.08896 12.14632 16.39716 0.19267 0.75423 0.20801
Kinetic 848.66486 823.17391 880.12646 -7.33595 6.88678 6.24699
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1220526 -2.6174753 -3.4311432 0.0099617 0.1108541 0.0065315
in kB -0.4168402 -0.3494716 -0.4581083 0.0013300 0.0148007 0.0008720
external PRESSURE = -0.4081400 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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+03 -.550E+02 -.737E+02 0.107E+03 0.556E+02 0.720E+02 -.124E+00 -.505E+00 0.160E+01 -.524E-03 -.358E-02 -.630E-03
-.452E+02 0.301E+02 0.845E+02 0.437E+02 -.321E+02 -.835E+02 0.141E+01 0.176E+01 -.807E+00 0.745E-04 -.302E-02 0.120E-03
-.126E+03 -.129E+03 0.106E+02 0.127E+03 0.130E+03 -.106E+02 -.707E+00 -.421E+00 -.995E-01 0.860E-03 -.173E-02 -.177E-03
0.726E+02 0.166E+03 -.849E+02 -.771E+02 -.170E+03 0.881E+02 0.445E+01 0.464E+01 -.315E+01 0.569E-03 -.246E-02 -.105E-02
-.524E+02 -.111E+03 0.102E+02 0.536E+02 0.115E+03 -.104E+02 -.122E+01 -.427E+01 0.103E+00 0.635E-03 0.854E-03 0.164E-02
0.113E+03 -.164E+03 0.212E+01 -.115E+03 0.171E+03 -.280E+01 0.280E+01 -.638E+01 0.690E+00 -.125E-02 -.142E-02 -.324E-03
-.103E+02 0.205E+02 0.726E+02 0.101E+02 -.226E+02 -.778E+02 0.189E+00 0.212E+01 0.516E+01 0.906E-04 -.809E-03 0.658E-04
-.425E+02 -.418E+02 0.440E+02 0.452E+02 0.445E+02 -.480E+02 -.272E+01 -.283E+01 0.408E+01 0.396E-03 -.237E-03 -.716E-04
-.262E+02 -.412E+02 -.509E+02 0.266E+02 0.434E+02 0.561E+02 -.469E+00 -.223E+01 -.525E+01 0.150E-03 -.183E-03 0.908E-05
-.239E+02 0.735E+02 -.244E+02 0.266E+02 -.782E+02 0.257E+02 -.271E+01 0.481E+01 -.134E+01 0.209E-03 -.343E-03 -.286E-03
0.281E+02 0.171E+01 -.707E+02 -.300E+02 0.581E+00 0.755E+02 0.188E+01 -.234E+01 -.475E+01 0.271E-04 -.551E-03 -.233E-03
0.591E+02 0.410E+02 0.279E+02 -.635E+02 -.422E+02 -.312E+02 0.447E+01 0.115E+01 0.326E+01 0.128E-03 -.414E-03 -.197E-03
-.594E+02 0.843E+01 0.130E+01 0.642E+02 -.991E+01 -.131E+01 -.485E+01 0.150E+01 0.221E-01 0.863E-04 0.172E-03 0.510E-04
0.548E+01 -.377E+02 0.532E+02 -.611E+01 0.402E+02 -.578E+02 0.632E+00 -.252E+01 0.462E+01 0.174E-03 0.158E-03 0.148E-03
0.442E+01 -.466E+02 -.453E+02 -.494E+01 0.500E+02 0.495E+02 0.536E+00 -.337E+01 -.415E+01 -.288E-05 0.103E-03 0.104E-03
0.778E+02 -.162E+02 0.686E+01 -.835E+02 0.158E+02 -.746E+01 0.570E+01 0.254E+00 0.571E+00 -.376E-03 -.205E-03 -.689E-04
0.421E+01 -.562E+02 -.553E+02 -.309E+01 0.592E+02 0.599E+02 -.109E+01 -.304E+01 -.458E+01 -.326E-03 -.425E-05 0.791E-04
-.195E+01 -.533E+02 0.526E+02 0.408E+01 0.560E+02 -.571E+02 -.215E+01 -.262E+01 0.450E+01 -.301E-03 -.141E-03 -.132E-03
-.167E+03 0.132E+03 0.614E+02 0.194E+03 -.143E+03 -.816E+02 -.265E+02 0.107E+02 0.201E+02 0.862E-03 -.441E-02 -.160E-02
0.131E+03 0.162E+03 -.140E+02 -.154E+03 -.197E+03 0.171E+02 0.231E+02 0.351E+02 -.309E+01 0.175E-03 0.146E-02 0.731E-03
0.146E+03 0.567E+02 -.246E+02 -.164E+03 -.855E+02 0.257E+02 0.177E+02 0.288E+02 -.117E+01 -.439E-03 -.473E-02 -.665E-03
-----------------------------------------------------------------------------------------------
-.203E+02 -.603E+02 -.163E+02 -.114E-12 0.568E-13 -.142E-13 0.203E+02 0.603E+02 0.163E+02 0.122E-02 -.215E-01 -.249E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.79117 10.16031 10.67216 0.070577 0.149836 -0.021765
6.79433 10.98539 9.31935 -0.083792 -0.253176 0.106242
7.51565 12.08552 9.56178 0.095589 0.265945 -0.094841
4.99337 7.66263 11.29372 -0.016541 -0.044320 0.046426
24.52212 10.17760 9.70159 -0.027032 -0.108684 -0.073004
3.66651 11.85876 10.48025 0.004137 0.079571 0.009533
6.75383 10.57270 8.30355 -0.016073 0.007501 -0.036430
8.04423 12.63262 8.77040 -0.009938 -0.130433 0.055095
7.59961 12.51231 10.56575 -0.021370 -0.008286 0.020714
5.52116 6.73175 11.54902 -0.005343 0.046778 -0.072323
4.63545 8.13551 12.22240 -0.029353 -0.049231 0.013461
4.12435 7.43924 10.65520 0.035298 -0.024883 0.021660
25.59515 9.84827 9.69817 -0.028106 0.025219 0.013936
24.39442 10.71413 8.73272 0.001484 -0.010117 0.015365
24.41804 10.87970 10.55599 0.009627 0.026348 0.045446
2.57662 11.80309 10.37023 -0.043634 -0.077715 -0.029294
3.89171 12.45046 11.38211 0.031118 0.001540 0.012343
4.09304 12.36574 9.60047 -0.020192 0.062134 -0.002430
5.90303 8.52409 10.59198 0.040638 -0.063253 -0.024993
23.76411 9.04953 9.80323 0.044920 0.060950 -0.006132
4.17562 10.52673 10.59091 -0.032015 0.044276 0.000992
-----------------------------------------------------------------------------------
total drift: 0.013101 -0.007797 0.011277
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7130036341 eV
energy without entropy= -111.6941962370 energy(sigma->0) = -111.70673450
d Force = 0.3233271E-02[ 0.177E-03, 0.629E-02] d Energy = 0.3142424E-02 0.908E-04
d Force =-0.2690252E+01[-0.262E+01,-0.276E+01] d Ewald =-0.2690357E+01 0.104E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1176371E-02 (-0.1119695E+00)
number of electron 54.0000037 magnetization 1.7434489
augmentation part 2.3893955 magnetization 0.1827755
free energy = -0.111714178308E+03 energy without entropy= -0.111694543237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1343428E-02 (-0.2298750E-02)
number of electron 54.0000037 magnetization 1.7438186
augmentation part 2.3868839 magnetization 0.1690729
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6795
0.6795
free energy = -0.111715521735E+03 energy without entropy= -0.111698030874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8818439E-05 (-0.1053473E-03)
number of electron 54.0000037 magnetization 1.7442418
augmentation part 2.3876599 magnetization 0.1714707
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
1.2738 0.7048
free energy = -0.111715530554E+03 energy without entropy= -0.111697097668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1013640E-03 (-0.7513879E-04)
number of electron 54.0000037 magnetization 1.7440323
augmentation part 2.3918920 magnetization 0.2204784
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
1.2889 0.5913 0.1463
free energy = -0.111715631918E+03 energy without entropy= -0.111691852880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4020575E-03 (-0.9316637E-05)
number of electron 54.0000037 magnetization 1.7431972
augmentation part 2.3910462 magnetization 0.2094005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8748
1.9023 0.7836 0.4066 0.4066
free energy = -0.111715229860E+03 energy without entropy= -0.111692654451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9975414E-04 (-0.4443329E-04)
number of electron 54.0000037 magnetization 1.7432655
augmentation part 2.3870285 magnetization 0.1627955
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
1.7394 1.7394 0.6918 0.3857 0.3857
free energy = -0.111715130106E+03 energy without entropy= -0.111697998646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 7) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4757114E-03 (-0.1113173E-04)
number of electron 54.0000037 magnetization 1.7429208
augmentation part 2.3882201 magnetization 0.1769305
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0936
2.1162 2.1162 0.9011 0.6692 0.3795 0.3795
free energy = -0.111715605818E+03 energy without entropy= -0.111696671655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4971783E-05 (-0.1458242E-04)
number of electron 54.0000037 magnetization 1.7430216
augmentation part 2.3879569 magnetization 0.1730956
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0043
2.2183 1.3213 1.3213 0.8218 0.5938 0.3769 0.3769
free energy = -0.111715610789E+03 energy without entropy= -0.111697195550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8162052E-04 (-0.1165928E-04)
number of electron 54.0000037 magnetization 1.7430937
augmentation part 2.3880610 magnetization 0.1741738
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
2.2123 1.6858 1.6858 0.3774 0.3774 0.9700 0.7913 0.6308
free energy = -0.111715692410E+03 energy without entropy= -0.111697121112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2075663E-04 (-0.9353582E-05)
number of electron 54.0000037 magnetization 1.7430447
augmentation part 2.3881314 magnetization 0.1755278
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
2.2485 2.2485 2.2876 0.3775 0.3775 1.0878 0.9738 0.7379 0.6098
free energy = -0.111715713167E+03 energy without entropy= -0.111696966957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4438097E-04 (-0.1999505E-04)
number of electron 54.0000037 magnetization 1.7429427
augmentation part 2.3880560 magnetization 0.1745804
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
2.3652 2.3652 2.3643 1.2983 1.0008 1.0008 0.3774 0.3774 0.6922 0.6148
free energy = -0.111715668786E+03 energy without entropy= -0.111697038513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5799956E-04 (-0.5361366E-05)
number of electron 54.0000037 magnetization 1.7428535
augmentation part 2.3881581 magnetization 0.1750301
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.3927 2.3927 2.4232 1.6007 0.3774 0.3774 1.0063 1.0063 0.8144 0.6848
0.6046
free energy = -0.111715726785E+03 energy without entropy= -0.111697022528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3797701E-04 (-0.7829449E-06)
number of electron 54.0000037 magnetization 1.7427738
augmentation part 2.3881475 magnetization 0.1749446
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
2.3916 2.3916 2.4589 1.6994 0.3774 0.3774 1.0323 1.0323 1.0535 0.7721
0.6130 0.6319
free energy = -0.111715764762E+03 energy without entropy= -0.111697055974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2332204E-04 (-0.8976883E-07)
number of electron 54.0000037 magnetization 1.7426727
augmentation part 2.3881879 magnetization 0.1754478
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
2.3926 2.3926 2.5497 1.8764 1.4575 0.3774 0.3774 1.0151 1.0151 0.9867
0.7079 0.6039 0.6361
free energy = -0.111715788084E+03 energy without entropy= -0.111697006698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 15) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1380045E-04 (-0.6767855E-07)
number of electron 54.0000037 magnetization 1.7426017
augmentation part 2.3881949 magnetization 0.1754455
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
2.3919 2.3919 2.5967 1.8755 1.8755 0.3774 0.3774 0.9865 0.9865 1.0094
0.7535 0.7535 0.6197 0.6197
free energy = -0.111715801885E+03 energy without entropy= -0.111697010655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8054759E-05 (-0.1256296E-07)
number of electron 54.0000037 magnetization 1.7426017
augmentation part 2.3881949 magnetization 0.1754455
free energy = -0.111715809939E+03 energy without entropy= -0.111697020677E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3635 2 -59.1905 3 -59.4622 4 -59.9907 5 -59.2683
6 -60.0712 7 -42.5944 8 -42.6098 9 -42.5992 10 -42.2650
11 -42.3386 12 -42.2401 13 -42.1540 14 -41.5282 15 -41.4336
16 -42.3688 17 -42.3542 18 -42.3501 19 -81.0590 20 -79.6928
21 -81.1011
E-fermi : -4.5621 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 -25.9730 1.00000
2 -25.4818 1.00000
3 -24.4470 1.00000
4 -19.4222 1.00000
5 -17.4874 1.00000
6 -17.1579 1.00000
7 -15.7101 1.00000
8 -14.7903 1.00000
9 -13.3857 1.00000
10 -12.2069 1.00000
11 -12.0001 1.00000
12 -11.4662 1.00000
13 -11.3769 1.00000
14 -11.1677 1.00000
15 -10.9072 1.00000
16 -10.7294 1.00000
17 -10.4436 1.00000
18 -10.3516 1.00000
19 -9.5406 1.00000
20 -9.0913 1.00000
21 -8.1710 1.00000
22 -7.9122 1.00000
23 -7.8230 1.00000
24 -7.4561 1.00000
25 -7.2629 1.00000
26 -6.4538 1.00000
27 -5.3917 1.00000
28 -4.6624 0.87090
29 -2.1887 -0.00000
30 -0.7098 -0.00000
31 -0.5787 -0.00000
32 -0.3488 -0.00000
33 -0.2484 -0.00000
34 -0.1229 -0.00000
35 -0.0942 -0.00000
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40 0.2943 -0.00000
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48 0.5427 -0.00000
49 0.5655 -0.00000
50 0.5962 -0.00000
51 0.6119 -0.00000
52 0.6303 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8822 1.00000
2 -25.3925 1.00000
3 -23.5522 1.00000
4 -19.3812 1.00000
5 -17.4587 1.00000
6 -17.1378 1.00000
7 -15.3841 1.00000
8 -14.7199 1.00000
9 -13.2784 1.00000
10 -12.1571 1.00000
11 -11.9325 1.00000
12 -11.4216 1.00000
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14 -11.1300 1.00000
15 -10.8918 1.00000
16 -10.3910 1.00000
17 -10.2584 1.00000
18 -10.0781 1.00000
19 -9.1097 1.00000
20 -8.9221 1.00000
21 -8.0058 1.00000
22 -7.8090 1.00000
23 -7.7334 1.00000
24 -7.4156 1.00000
25 -7.1660 1.00000
26 -4.9869 1.00525
27 -4.4599 0.12384
28 -3.1361 -0.00000
29 -2.1256 -0.00000
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31 -0.4687 -0.00000
32 -0.2698 -0.00000
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48 0.6136 -0.00000
49 0.6311 -0.00000
50 0.6723 -0.00000
51 0.6745 -0.00000
52 0.7153 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.736 27.543 -0.002 0.010 -0.001 -0.004 0.019 -0.002
27.543 38.443 -0.003 0.014 -0.001 -0.005 0.026 -0.003
-0.002 -0.003 4.378 0.003 -0.000 8.168 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.169 0.004
-0.001 -0.001 -0.000 0.002 4.377 -0.000 0.004 8.165
-0.004 -0.005 8.168 0.005 -0.000 15.248 0.009 -0.001
0.019 0.026 0.005 8.169 0.004 0.009 15.249 0.008
-0.002 -0.003 -0.000 0.004 8.165 -0.001 0.008 15.243
pseudopotential strength for first ion, spin component: 2
19.676 27.460 -0.009 -0.009 -0.008 -0.016 -0.016 -0.015
27.460 38.328 -0.012 -0.012 -0.011 -0.023 -0.022 -0.021
-0.009 -0.012 4.356 -0.002 -0.002 8.127 -0.004 -0.004
-0.009 -0.012 -0.002 4.347 -0.003 -0.004 8.111 -0.005
-0.008 -0.011 -0.002 -0.003 4.355 -0.004 -0.005 8.125
-0.016 -0.023 8.127 -0.004 -0.004 15.172 -0.006 -0.007
-0.016 -0.022 -0.004 8.111 -0.005 -0.006 15.143 -0.008
-0.015 -0.021 -0.004 -0.005 8.125 -0.007 -0.008 15.169
total augmentation occupancy for first ion, spin component: 1
9.201 -4.593 -1.642 -1.462 -1.755 0.648 0.460 0.693
-4.593 2.592 1.151 0.901 1.223 -0.412 -0.229 -0.438
-1.642 1.151 5.189 -0.478 -0.393 -1.649 0.154 0.194
-1.462 0.901 -0.478 2.593 -0.550 0.153 -0.583 0.186
-1.755 1.223 -0.393 -0.550 4.941 0.194 0.186 -1.543
0.648 -0.412 -1.649 0.153 0.194 0.552 -0.042 -0.081
0.460 -0.229 0.154 -0.583 0.186 -0.042 0.155 -0.055
0.693 -0.438 0.194 0.186 -1.543 -0.081 -0.055 0.509
total augmentation occupancy for first ion, spin component: 2
0.567 -0.360 0.015 -0.050 0.014 -0.012 -0.018 -0.011
-0.360 0.295 0.064 0.256 0.066 -0.001 -0.008 -0.003
0.015 0.064 0.153 0.148 0.059 -0.044 -0.001 -0.004
-0.050 0.256 0.148 0.553 0.151 -0.004 -0.049 -0.004
0.014 0.066 0.059 0.151 0.152 -0.004 -0.001 -0.043
-0.012 -0.001 -0.044 -0.004 -0.004 0.015 -0.003 -0.000
-0.018 -0.008 -0.001 -0.049 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.38177 1773.91436 213.34873 219.67584 -356.01356 -317.74620
Hartree 1717.62883 2182.46675 1060.56059 115.46283 -282.28749 -230.92874
E(xc) -214.45942 -213.42830 -214.33141 0.77185 -0.03407 -0.30515
Local -3354.44831 -4497.92930 -1865.29639 -327.28201 634.01070 543.60608
n-local -85.93355 -84.12358 -95.18690 -1.65652 -3.34269 -1.44024
augment 13.10499 12.15837 16.40617 0.19606 0.74925 0.22620
Kinetic 848.79910 823.22991 880.37099 -7.32455 6.87584 6.51381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9824607 -2.7676389 -3.1840803 -0.1565148 -0.0420189 -0.0742475
in kB -0.3982026 -0.3695207 -0.4251218 -0.0208970 -0.0056101 -0.0099131
external PRESSURE = -0.3976150 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.106E+03 -.548E+02 -.745E+02 0.107E+03 0.555E+02 0.728E+02 -.169E+00 -.621E+00 0.174E+01 0.329E-03 -.519E-03 -.717E-04
-.458E+02 0.288E+02 0.836E+02 0.444E+02 -.306E+02 -.827E+02 0.154E+01 0.185E+01 -.911E+00 0.441E-03 -.338E-03 0.491E-04
-.126E+03 -.128E+03 0.116E+02 0.127E+03 0.128E+03 -.116E+02 -.820E+00 -.560E+00 -.564E-01 0.567E-03 -.141E-03 -.141E-03
0.720E+02 0.166E+03 -.846E+02 -.764E+02 -.171E+03 0.878E+02 0.443E+01 0.469E+01 -.317E+01 0.342E-03 -.383E-03 -.236E-03
-.525E+02 -.112E+03 0.102E+02 0.537E+02 0.116E+03 -.104E+02 -.120E+01 -.425E+01 0.153E+00 0.373E-04 0.467E-04 -.179E-04
0.113E+03 -.165E+03 0.230E+01 -.116E+03 0.171E+03 -.297E+01 0.280E+01 -.638E+01 0.707E+00 0.184E-04 -.124E-03 -.451E-04
-.106E+02 0.207E+02 0.725E+02 0.104E+02 -.229E+02 -.776E+02 0.159E+00 0.213E+01 0.513E+01 0.140E-03 -.830E-04 0.195E-04
-.428E+02 -.414E+02 0.443E+02 0.456E+02 0.441E+02 -.484E+02 -.277E+01 -.281E+01 0.414E+01 0.184E-03 -.139E-04 -.448E-04
-.259E+02 -.414E+02 -.508E+02 0.264E+02 0.437E+02 0.561E+02 -.437E+00 -.225E+01 -.527E+01 0.117E-03 -.156E-04 -.519E-04
-.243E+02 0.735E+02 -.242E+02 0.271E+02 -.784E+02 0.254E+02 -.276E+01 0.483E+01 -.132E+01 0.652E-04 -.875E-04 -.603E-04
0.280E+02 0.185E+01 -.709E+02 -.300E+02 0.486E+00 0.758E+02 0.188E+01 -.235E+01 -.480E+01 0.549E-04 -.128E-03 -.742E-04
0.592E+02 0.412E+02 0.279E+02 -.637E+02 -.424E+02 -.312E+02 0.451E+01 0.117E+01 0.328E+01 0.690E-04 -.111E-03 -.875E-05
-.594E+02 0.831E+01 0.125E+01 0.643E+02 -.978E+01 -.125E+01 -.485E+01 0.149E+01 0.166E-01 0.886E-04 -.166E-04 -.816E-05
0.544E+01 -.378E+02 0.532E+02 -.606E+01 0.403E+02 -.578E+02 0.626E+00 -.253E+01 0.462E+01 0.388E-05 0.242E-04 -.746E-04
0.439E+01 -.465E+02 -.452E+02 -.490E+01 0.498E+02 0.493E+02 0.528E+00 -.334E+01 -.412E+01 0.592E-05 0.185E-04 0.423E-04
0.778E+02 -.162E+02 0.697E+01 -.836E+02 0.158E+02 -.758E+01 0.571E+01 0.255E+00 0.581E+00 -.573E-04 -.220E-04 -.133E-04
0.434E+01 -.562E+02 -.553E+02 -.323E+01 0.593E+02 0.599E+02 -.108E+01 -.305E+01 -.458E+01 0.135E-06 0.781E-05 0.245E-05
-.196E+01 -.533E+02 0.527E+02 0.410E+01 0.560E+02 -.573E+02 -.214E+01 -.262E+01 0.452E+01 0.179E-04 -.623E-05 -.145E-04
-.166E+03 0.131E+03 0.619E+02 0.192E+03 -.142E+03 -.821E+02 -.263E+02 0.105E+02 0.202E+02 0.485E-03 -.767E-03 -.171E-04
0.131E+03 0.163E+03 -.140E+02 -.154E+03 -.198E+03 0.172E+02 0.231E+02 0.353E+02 -.313E+01 -.265E-03 -.350E-03 0.680E-04
0.146E+03 0.567E+02 -.254E+02 -.164E+03 -.855E+02 0.266E+02 0.177E+02 0.289E+02 -.127E+01 0.476E-03 -.726E-03 -.491E-04
-----------------------------------------------------------------------------------------------
-.205E+02 -.603E+02 -.165E+02 0.284E-13 0.000E+00 0.711E-13 0.205E+02 0.603E+02 0.165E+02 0.312E-02 -.373E-02 -.747E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78768 10.16550 10.67430 0.045016 0.054727 0.052392
6.79203 10.98241 9.32651 0.165094 0.066011 0.009517
7.52102 12.08771 9.55924 -0.173384 -0.110250 -0.059380
4.99429 7.65994 11.29192 0.057334 0.025797 0.002828
24.52133 10.17594 9.70033 0.001462 -0.008691 -0.014539
3.66297 11.86179 10.48162 -0.002616 0.100523 0.030600
6.75673 10.56416 8.31144 -0.020847 0.010327 -0.003117
8.05244 12.62355 8.76701 0.035114 -0.081853 -0.019878
7.59955 12.51762 10.56073 0.000668 0.030569 0.052176
5.52741 6.73348 11.54155 0.027562 -0.020063 -0.048537
4.63861 8.12903 12.21996 -0.059431 -0.020411 0.091529
4.12721 7.43485 10.65668 -0.040991 -0.044733 -0.034352
25.59507 9.84934 9.69812 -0.017295 0.016518 0.016295
24.39496 10.71364 8.73241 -0.003788 -0.001123 0.001131
24.41785 10.87929 10.55727 0.016654 -0.013700 -0.006947
2.57403 11.80582 10.37017 -0.071438 -0.086241 -0.029016
3.88553 12.45456 11.38339 0.035905 0.007205 0.010564
4.08821 12.36805 9.60195 0.000228 0.077305 -0.022176
5.89785 8.52802 10.58945 0.047354 -0.027055 -0.022303
23.76536 9.04964 9.80226 0.006854 -0.001160 -0.001467
4.17339 10.53179 10.59467 -0.049455 0.026298 -0.005321
-----------------------------------------------------------------------------------
total drift: 0.002293 -0.002440 0.014673
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7158099394 eV
energy without entropy= -111.6970206765 energy(sigma->0) = -111.70954685
d Force = 0.2754375E-02[ 0.151E-04, 0.549E-02] d Energy = 0.2806305E-02-0.519E-04
d Force =-0.3051061E+00[-0.288E+00,-0.323E+00] d Ewald =-0.3050861E+00-0.201E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002806 1 .order -0.002754 -0.005494 -0.000015
(g-gl).g = 0.147E-01 g.g = 0.144E-01 gl.gl = 0.177E-01
g(Force) = 0.144E-01 g(Stress)= 0.000E+00 ortho = 0.332E-03
gamma = 0.83318
trial = 0.37502
opt step = 0.37600 (harmonic = 0.37606) maximal distance =0.00823556
next E = -111.715810 (d E = -0.00281)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1747932E-04 (-0.7523991E-06)
number of electron 54.0000037 magnetization 1.7424588
augmentation part 2.3882015 magnetization 0.1752532
free energy = -0.111715819364E+03 energy without entropy= -0.111697034797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3983025E-05 (-0.4402387E-07)
number of electron 54.0000037 magnetization 1.7424588
augmentation part 2.3882015 magnetization 0.1752532
free energy = -0.111715823347E+03 energy without entropy= -0.111697044122E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3636 2 -59.1905 3 -59.4621 4 -59.9908 5 -59.2682
6 -60.0711 7 -42.5943 8 -42.6100 9 -42.5992 10 -42.2652
11 -42.3387 12 -42.2402 13 -42.1539 14 -41.5280 15 -41.4336
16 -42.3688 17 -42.3541 18 -42.3501 19 -81.0591 20 -79.6928
21 -81.1011
E-fermi : -4.5621 XC(G=0): -0.2791 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9730 1.00000
2 -25.4818 1.00000
3 -24.4470 1.00000
4 -19.4221 1.00000
5 -17.4874 1.00000
6 -17.1579 1.00000
7 -15.7100 1.00000
8 -14.7903 1.00000
9 -13.3857 1.00000
10 -12.2069 1.00000
11 -12.0001 1.00000
12 -11.4661 1.00000
13 -11.3769 1.00000
14 -11.1678 1.00000
15 -10.9072 1.00000
16 -10.7293 1.00000
17 -10.4435 1.00000
18 -10.3515 1.00000
19 -9.5406 1.00000
20 -9.0914 1.00000
21 -8.1710 1.00000
22 -7.9122 1.00000
23 -7.8230 1.00000
24 -7.4560 1.00000
25 -7.2629 1.00000
26 -6.4537 1.00000
27 -5.3916 1.00000
28 -4.6624 0.87095
29 -2.1888 -0.00000
30 -0.7098 -0.00000
31 -0.5779 -0.00000
32 -0.3482 -0.00000
33 -0.2487 -0.00000
34 -0.1235 -0.00000
35 -0.0936 -0.00000
36 0.1166 -0.00000
37 0.1465 -0.00000
38 0.2005 -0.00000
39 0.2559 -0.00000
40 0.2953 -0.00000
41 0.3124 -0.00000
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43 0.4100 -0.00000
44 0.4405 -0.00000
45 0.4548 -0.00000
46 0.5010 -0.00000
47 0.5282 -0.00000
48 0.5445 -0.00000
49 0.5645 -0.00000
50 0.5969 -0.00000
51 0.6108 -0.00000
52 0.6307 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8822 1.00000
2 -25.3925 1.00000
3 -23.5522 1.00000
4 -19.3810 1.00000
5 -17.4587 1.00000
6 -17.1378 1.00000
7 -15.3840 1.00000
8 -14.7200 1.00000
9 -13.2784 1.00000
10 -12.1571 1.00000
11 -11.9325 1.00000
12 -11.4216 1.00000
13 -11.3349 1.00000
14 -11.1300 1.00000
15 -10.8919 1.00000
16 -10.3909 1.00000
17 -10.2583 1.00000
18 -10.0780 1.00000
19 -9.1097 1.00000
20 -8.9221 1.00000
21 -8.0058 1.00000
22 -7.8090 1.00000
23 -7.7334 1.00000
24 -7.4155 1.00000
25 -7.1660 1.00000
26 -4.9868 1.00525
27 -4.4599 0.12380
28 -3.1361 -0.00000
29 -2.1256 -0.00000
30 -0.6141 -0.00000
31 -0.4679 -0.00000
32 -0.2697 -0.00000
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40 0.3784 -0.00000
41 0.4035 -0.00000
42 0.4227 -0.00000
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44 0.5064 -0.00000
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48 0.6133 -0.00000
49 0.6280 -0.00000
50 0.6714 -0.00000
51 0.6740 -0.00000
52 0.7141 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.736 27.543 -0.002 0.010 -0.001 -0.004 0.019 -0.002
27.543 38.443 -0.003 0.014 -0.001 -0.005 0.026 -0.003
-0.002 -0.003 4.378 0.003 -0.000 8.168 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.169 0.004
-0.001 -0.001 -0.000 0.002 4.377 -0.000 0.004 8.165
-0.004 -0.005 8.168 0.005 -0.000 15.248 0.009 -0.001
0.019 0.026 0.005 8.169 0.004 0.009 15.249 0.008
-0.002 -0.003 -0.000 0.004 8.165 -0.001 0.008 15.243
pseudopotential strength for first ion, spin component: 2
19.676 27.460 -0.009 -0.009 -0.008 -0.016 -0.016 -0.015
27.460 38.328 -0.012 -0.012 -0.011 -0.023 -0.022 -0.021
-0.009 -0.012 4.356 -0.002 -0.002 8.127 -0.004 -0.004
-0.009 -0.012 -0.002 4.347 -0.003 -0.004 8.111 -0.005
-0.008 -0.011 -0.002 -0.003 4.355 -0.004 -0.005 8.125
-0.016 -0.023 8.127 -0.004 -0.004 15.172 -0.006 -0.007
-0.016 -0.022 -0.004 8.111 -0.005 -0.006 15.143 -0.008
-0.015 -0.021 -0.004 -0.005 8.125 -0.007 -0.008 15.169
total augmentation occupancy for first ion, spin component: 1
9.201 -4.593 -1.642 -1.462 -1.755 0.648 0.460 0.693
-4.593 2.592 1.151 0.901 1.222 -0.412 -0.229 -0.438
-1.642 1.151 5.189 -0.478 -0.393 -1.649 0.154 0.194
-1.462 0.901 -0.478 2.593 -0.550 0.153 -0.584 0.186
-1.755 1.222 -0.393 -0.550 4.941 0.194 0.186 -1.543
0.648 -0.412 -1.649 0.153 0.194 0.552 -0.042 -0.081
0.460 -0.229 0.154 -0.584 0.186 -0.042 0.155 -0.055
0.693 -0.438 0.194 0.186 -1.543 -0.081 -0.055 0.509
total augmentation occupancy for first ion, spin component: 2
0.567 -0.360 0.015 -0.050 0.014 -0.012 -0.018 -0.011
-0.360 0.295 0.064 0.256 0.066 -0.001 -0.008 -0.003
0.015 0.064 0.153 0.148 0.059 -0.044 -0.001 -0.004
-0.050 0.256 0.148 0.553 0.151 -0.004 -0.049 -0.004
0.014 0.066 0.059 0.151 0.152 -0.004 -0.001 -0.043
-0.012 -0.001 -0.044 -0.004 -0.004 0.015 -0.003 -0.000
-0.018 -0.008 -0.001 -0.049 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.38384 1773.91586 213.34590 219.67377 -356.01253 -317.75153
Hartree 1717.62784 2182.47078 1060.55987 115.46208 -282.28619 -230.93000
E(xc) -214.45951 -213.42838 -214.33152 0.77184 -0.03408 -0.30516
Local -3354.44867 -4497.93500 -1865.29362 -327.28028 634.00848 543.61097
n-local -85.93311 -84.12362 -95.18680 -1.65669 -3.34255 -1.44058
augment 13.10493 12.15838 16.40621 0.19613 0.74917 0.22638
Kinetic 848.79849 823.22951 880.37220 -7.32401 6.87537 6.51574
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9820504 -2.7683136 -3.1836129 -0.1571685 -0.0423222 -0.0741772
in kB -0.3981478 -0.3696108 -0.4250594 -0.0209843 -0.0056506 -0.0099037
external PRESSURE = -0.3976060 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.106E+03 -.548E+02 -.745E+02 0.107E+03 0.555E+02 0.728E+02 -.169E+00 -.621E+00 0.174E+01 0.380E-04 -.211E-03 -.172E-03
-.458E+02 0.288E+02 0.836E+02 0.444E+02 -.306E+02 -.826E+02 0.154E+01 0.185E+01 -.912E+00 0.484E-03 0.207E-03 -.368E-03
-.126E+03 -.128E+03 0.116E+02 0.127E+03 0.128E+03 -.116E+02 -.821E+00 -.560E+00 -.563E-01 0.182E-03 -.122E-03 -.277E-03
0.720E+02 0.166E+03 -.846E+02 -.764E+02 -.171E+03 0.878E+02 0.443E+01 0.469E+01 -.317E+01 -.630E-04 -.436E-03 0.115E-04
-.525E+02 -.112E+03 0.102E+02 0.537E+02 0.116E+03 -.104E+02 -.120E+01 -.425E+01 0.153E+00 -.122E-03 -.320E-03 -.291E-04
0.113E+03 -.165E+03 0.230E+01 -.116E+03 0.171E+03 -.297E+01 0.280E+01 -.638E+01 0.707E+00 -.231E-04 -.154E-03 -.630E-04
-.106E+02 0.207E+02 0.725E+02 0.104E+02 -.229E+02 -.776E+02 0.159E+00 0.213E+01 0.513E+01 0.976E-04 0.684E-05 -.395E-04
-.428E+02 -.414E+02 0.443E+02 0.456E+02 0.441E+02 -.485E+02 -.277E+01 -.281E+01 0.414E+01 0.860E-04 0.194E-04 -.403E-04
-.259E+02 -.414E+02 -.508E+02 0.264E+02 0.437E+02 0.561E+02 -.437E+00 -.225E+01 -.527E+01 0.800E-04 0.504E-05 -.483E-04
-.243E+02 0.735E+02 -.242E+02 0.271E+02 -.784E+02 0.254E+02 -.276E+01 0.483E+01 -.132E+01 0.311E-04 -.147E-03 0.119E-04
0.280E+02 0.185E+01 -.709E+02 -.300E+02 0.486E+00 0.758E+02 0.188E+01 -.235E+01 -.480E+01 -.282E-04 -.871E-04 0.149E-04
0.592E+02 0.412E+02 0.279E+02 -.637E+02 -.424E+02 -.312E+02 0.451E+01 0.117E+01 0.328E+01 -.400E-04 -.934E-04 -.271E-04
-.594E+02 0.831E+01 0.125E+01 0.643E+02 -.978E+01 -.125E+01 -.485E+01 0.149E+01 0.165E-01 -.471E-04 -.267E-04 0.341E-05
0.544E+01 -.378E+02 0.532E+02 -.606E+01 0.403E+02 -.578E+02 0.626E+00 -.253E+01 0.462E+01 -.821E-05 -.577E-04 0.352E-04
0.439E+01 -.465E+02 -.452E+02 -.490E+01 0.498E+02 0.493E+02 0.528E+00 -.334E+01 -.412E+01 0.247E-07 -.757E-04 -.444E-04
0.778E+02 -.162E+02 0.697E+01 -.836E+02 0.158E+02 -.758E+01 0.571E+01 0.255E+00 0.581E+00 -.399E-04 -.300E-04 -.136E-04
0.434E+01 -.562E+02 -.553E+02 -.323E+01 0.593E+02 0.599E+02 -.108E+01 -.305E+01 -.458E+01 -.946E-05 -.659E-05 -.157E-04
-.196E+01 -.533E+02 0.527E+02 0.410E+01 0.560E+02 -.573E+02 -.214E+01 -.262E+01 0.452E+01 0.598E-05 -.128E-04 -.177E-04
-.166E+03 0.131E+03 0.619E+02 0.192E+03 -.142E+03 -.821E+02 -.263E+02 0.105E+02 0.202E+02 0.441E-03 -.976E-03 -.137E-04
0.131E+03 0.163E+03 -.140E+02 -.154E+03 -.198E+03 0.172E+02 0.231E+02 0.353E+02 -.313E+01 -.148E-03 -.826E-04 0.698E-05
0.146E+03 0.567E+02 -.254E+02 -.164E+03 -.855E+02 0.266E+02 0.177E+02 0.289E+02 -.127E+01 -.209E-03 -.530E-03 -.326E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.603E+02 -.165E+02 0.114E-12 0.995E-13 -.497E-13 0.205E+02 0.603E+02 0.165E+02 0.709E-03 -.313E-02 -.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78767 10.16551 10.67431 0.044988 0.054537 0.052679
6.79202 10.98240 9.32653 0.165836 0.066982 0.008875
7.52104 12.08771 9.55923 -0.174362 -0.111349 -0.059149
4.99429 7.65994 11.29192 0.057465 0.026220 0.002811
24.52132 10.17594 9.70033 0.001430 -0.008256 -0.014433
3.66296 11.86179 10.48163 -0.002478 0.100554 0.030567
6.75674 10.56413 8.31146 -0.020890 0.010471 -0.003102
8.05246 12.62353 8.76700 0.035168 -0.081585 -0.020042
7.59955 12.51763 10.56072 0.000670 0.030661 0.052333
5.52742 6.73348 11.54153 0.027545 -0.020178 -0.048390
4.63862 8.12901 12.21995 -0.059569 -0.020219 0.091746
4.12721 7.43484 10.65668 -0.041232 -0.044686 -0.034498
25.59507 9.84935 9.69812 -0.017271 0.016507 0.016341
24.39496 10.71363 8.73241 -0.003831 -0.001019 0.001079
24.41785 10.87929 10.55728 0.016674 -0.013775 -0.007048
2.57402 11.80582 10.37016 -0.071526 -0.086237 -0.029014
3.88551 12.45457 11.38340 0.035959 0.007240 0.010568
4.08820 12.36805 9.60195 0.000301 0.077384 -0.022251
5.89783 8.52803 10.58944 0.047730 -0.027484 -0.021988
23.76536 9.04964 9.80225 0.006674 -0.001330 -0.001363
4.17339 10.53180 10.59468 -0.049282 0.025562 -0.005722
-----------------------------------------------------------------------------------
total drift: 0.002826 -0.003542 0.014567
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7158233470 eV
energy without entropy= -111.6970441221 energy(sigma->0) = -111.70956361
d Force =-0.1069131E-07[-0.609E-07, 0.396E-07] d Energy = 0.1340759E-04-0.134E-04
d Force =-0.7515036E-03[-0.751E-03,-0.752E-03] d Ewald =-0.7515035E-03-0.106E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1783915E-02 (-0.4079707E-01)
number of electron 54.0000030 magnetization 1.7426809
augmentation part 2.3885617 magnetization 0.1713877
free energy = -0.111717603279E+03 energy without entropy= -0.111699337716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4615556E-03 (-0.7750787E-03)
number of electron 54.0000030 magnetization 1.7424048
augmentation part 2.3883746 magnetization 0.1787065
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7404
0.7404
free energy = -0.111718064835E+03 energy without entropy= -0.111698774294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3667718E-04 (-0.4435234E-04)
number of electron 54.0000030 magnetization 1.7426904
augmentation part 2.3875858 magnetization 0.1693238
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7988
1.1258 0.4718
free energy = -0.111718028157E+03 energy without entropy= -0.111700244753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7415090E-05 (-0.2694981E-04)
number of electron 54.0000030 magnetization 1.7431395
augmentation part 2.3881410 magnetization 0.1700761
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0032
1.5292 0.8966 0.5836
free energy = -0.111718035573E+03 energy without entropy= -0.111699820693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1577310E-04 (-0.2182248E-04)
number of electron 54.0000030 magnetization 1.7426204
augmentation part 2.3902438 magnetization 0.1970621
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8948
1.7972 0.9792 0.4015 0.4015
free energy = -0.111718019799E+03 energy without entropy= -0.111696630698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1373826E-03 (-0.1254187E-04)
number of electron 54.0000030 magnetization 1.7426082
augmentation part 2.3879412 magnetization 0.1697628
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
2.0613 2.0613 0.8259 0.3882 0.3882
free energy = -0.111717882417E+03 energy without entropy= -0.111699829131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 7) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1044130E-03 (-0.1021502E-04)
number of electron 54.0000030 magnetization 1.7428134
augmentation part 2.3875233 magnetization 0.1660811
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1202
2.1445 2.1445 0.9584 0.6926 0.3906 0.3906
free energy = -0.111717986830E+03 energy without entropy= -0.111700406534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3891731E-04 (-0.1060314E-04)
number of electron 54.0000030 magnetization 1.7427279
augmentation part 2.3884750 magnetization 0.1773310
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0750
2.1885 1.4858 1.4858 0.9170 0.6696 0.3891 0.3891
free energy = -0.111718025747E+03 energy without entropy= -0.111699026507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4217368E-04 (-0.9290413E-05)
number of electron 54.0000030 magnetization 1.7427256
augmentation part 2.3882373 magnetization 0.1737121
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
2.3034 1.9221 1.9221 0.8822 0.8822 0.3880 0.3880 0.6268
free energy = -0.111718067921E+03 energy without entropy= -0.111699529310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2924777E-05 (-0.7667247E-05)
number of electron 54.0000030 magnetization 1.7427256
augmentation part 2.3882373 magnetization 0.1737121
free energy = -0.111718070846E+03 energy without entropy= -0.111699571174E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3648 2 -59.1882 3 -59.4622 4 -59.9823 5 -59.2725
6 -60.0708 7 -42.5813 8 -42.6165 9 -42.5779 10 -42.2683
11 -42.3346 12 -42.2307 13 -42.1651 14 -41.5210 15 -41.4310
16 -42.3583 17 -42.3654 18 -42.3516 19 -81.0483 20 -79.6983
21 -81.0987
E-fermi : -4.5654 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 -25.9621 1.00000
2 -25.4719 1.00000
3 -24.4669 1.00000
4 -19.4341 1.00000
5 -17.4838 1.00000
6 -17.1517 1.00000
7 -15.7105 1.00000
8 -14.7860 1.00000
9 -13.3785 1.00000
10 -12.2010 1.00000
11 -12.0005 1.00000
12 -11.4651 1.00000
13 -11.3736 1.00000
14 -11.1643 1.00000
15 -10.9024 1.00000
16 -10.7373 1.00000
17 -10.4417 1.00000
18 -10.3550 1.00000
19 -9.5504 1.00000
20 -9.0880 1.00000
21 -8.1644 1.00000
22 -7.9061 1.00000
23 -7.8271 1.00000
24 -7.4597 1.00000
25 -7.2544 1.00000
26 -6.4541 1.00000
27 -5.3932 1.00000
28 -4.6661 0.87206
29 -2.1835 -0.00000
30 -0.7045 -0.00000
31 -0.5653 -0.00000
32 -0.3417 -0.00000
33 -0.2343 -0.00000
34 -0.1145 -0.00000
35 -0.0813 -0.00000
36 0.1325 -0.00000
37 0.1660 -0.00000
38 0.2204 -0.00000
39 0.2697 -0.00000
40 0.3086 -0.00000
41 0.3356 -0.00000
42 0.3828 -0.00000
43 0.4369 -0.00000
44 0.4655 -0.00000
45 0.4809 -0.00000
46 0.5214 -0.00000
47 0.5624 -0.00000
48 0.5680 -0.00000
49 0.5897 -0.00000
50 0.6156 -0.00000
51 0.6209 -0.00000
52 0.6539 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8710 1.00000
2 -25.3826 1.00000
3 -23.5734 1.00000
4 -19.3930 1.00000
5 -17.4550 1.00000
6 -17.1316 1.00000
7 -15.3836 1.00000
8 -14.7152 1.00000
9 -13.2712 1.00000
10 -12.1511 1.00000
11 -11.9331 1.00000
12 -11.4210 1.00000
13 -11.3316 1.00000
14 -11.1265 1.00000
15 -10.8871 1.00000
16 -10.3885 1.00000
17 -10.2606 1.00000
18 -10.0839 1.00000
19 -9.1191 1.00000
20 -8.9180 1.00000
21 -7.9978 1.00000
22 -7.8034 1.00000
23 -7.7396 1.00000
24 -7.4181 1.00000
25 -7.1576 1.00000
26 -4.9891 1.00535
27 -4.4627 0.12258
28 -3.1406 -0.00000
29 -2.1201 -0.00000
30 -0.6220 -0.00000
31 -0.4648 -0.00000
32 -0.2713 -0.00000
33 -0.1664 -0.00000
34 -0.0732 -0.00000
35 0.0724 -0.00000
36 0.1647 -0.00000
37 0.2036 -0.00000
38 0.2911 -0.00000
39 0.3147 -0.00000
40 0.3587 -0.00000
41 0.3873 -0.00000
42 0.4036 -0.00000
43 0.4631 -0.00000
44 0.4928 -0.00000
45 0.5075 -0.00000
46 0.5375 -0.00000
47 0.5789 -0.00000
48 0.5864 -0.00000
49 0.6085 -0.00000
50 0.6443 -0.00000
51 0.6564 -0.00000
52 0.6968 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.736 27.543 -0.002 0.010 -0.001 -0.003 0.019 -0.002
27.543 38.442 -0.002 0.014 -0.001 -0.005 0.026 -0.003
-0.002 -0.002 4.378 0.003 -0.000 8.167 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.169 0.004
-0.001 -0.001 -0.000 0.002 4.376 -0.000 0.004 8.165
-0.003 -0.005 8.167 0.005 -0.000 15.247 0.009 -0.001
0.019 0.026 0.005 8.169 0.004 0.009 15.249 0.008
-0.002 -0.003 -0.000 0.004 8.165 -0.001 0.008 15.243
pseudopotential strength for first ion, spin component: 2
19.676 27.460 -0.008 -0.009 -0.008 -0.016 -0.016 -0.015
27.460 38.328 -0.012 -0.012 -0.011 -0.022 -0.022 -0.021
-0.008 -0.012 4.356 -0.002 -0.002 8.127 -0.004 -0.004
-0.009 -0.012 -0.002 4.347 -0.003 -0.004 8.111 -0.005
-0.008 -0.011 -0.002 -0.003 4.355 -0.004 -0.005 8.125
-0.016 -0.022 8.127 -0.004 -0.004 15.172 -0.006 -0.007
-0.016 -0.022 -0.004 8.111 -0.005 -0.006 15.143 -0.008
-0.015 -0.021 -0.004 -0.005 8.125 -0.007 -0.008 15.169
total augmentation occupancy for first ion, spin component: 1
9.171 -4.574 -1.614 -1.474 -1.742 0.637 0.464 0.689
-4.574 2.580 1.135 0.909 1.215 -0.406 -0.232 -0.436
-1.614 1.135 5.156 -0.473 -0.383 -1.637 0.152 0.191
-1.474 0.909 -0.473 2.594 -0.556 0.152 -0.584 0.188
-1.742 1.215 -0.383 -0.556 4.938 0.190 0.188 -1.541
0.637 -0.406 -1.637 0.152 0.190 0.547 -0.042 -0.080
0.464 -0.232 0.152 -0.584 0.188 -0.042 0.155 -0.055
0.689 -0.436 0.191 0.188 -1.541 -0.080 -0.055 0.508
total augmentation occupancy for first ion, spin component: 2
0.567 -0.360 0.016 -0.050 0.015 -0.012 -0.018 -0.011
-0.360 0.294 0.064 0.257 0.065 -0.001 -0.008 -0.003
0.016 0.064 0.152 0.148 0.058 -0.043 -0.001 -0.004
-0.050 0.257 0.148 0.556 0.151 -0.004 -0.050 -0.004
0.015 0.065 0.058 0.151 0.152 -0.005 -0.001 -0.043
-0.012 -0.001 -0.043 -0.004 -0.005 0.015 -0.003 -0.000
-0.018 -0.008 -0.001 -0.050 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.46690 1774.39673 212.29362 220.15270 -355.18778 -318.80603
Hartree 1717.52851 2182.75622 1059.97751 115.26693 -281.66274 -231.29663
E(xc) -214.46233 -213.42759 -214.33621 0.77393 -0.03411 -0.30440
Local -3354.41868 -4498.54529 -1863.81220 -327.43915 632.62677 544.79154
n-local -85.92741 -84.17430 -95.15719 -1.65809 -3.31066 -1.50277
augment 13.10193 12.15182 16.40554 0.19797 0.73510 0.25325
Kinetic 848.81200 823.20739 880.44733 -7.37677 6.72086 6.80010
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9549142 -2.6908671 -3.2374474 -0.0824880 -0.1125679 -0.0649336
in kB -0.3945247 -0.3592705 -0.4322471 -0.0110134 -0.0150295 -0.0086696
external PRESSURE = -0.3953474 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.106E+03 -.546E+02 -.750E+02 0.106E+03 0.553E+02 0.733E+02 -.240E+00 -.736E+00 0.177E+01 0.306E-02 0.801E-03 -.217E-02
-.458E+02 0.291E+02 0.830E+02 0.444E+02 -.310E+02 -.821E+02 0.149E+01 0.184E+01 -.984E+00 0.778E-02 0.335E-02 -.136E-02
-.126E+03 -.128E+03 0.121E+02 0.127E+03 0.129E+03 -.120E+02 -.777E+00 -.548E+00 0.145E-01 0.442E-02 -.495E-03 -.269E-02
0.717E+02 0.166E+03 -.846E+02 -.761E+02 -.170E+03 0.878E+02 0.439E+01 0.470E+01 -.318E+01 0.265E-03 -.614E-02 0.146E-03
-.526E+02 -.112E+03 0.103E+02 0.538E+02 0.116E+03 -.105E+02 -.119E+01 -.423E+01 0.197E+00 -.623E-02 -.114E-01 -.373E-02
0.113E+03 -.165E+03 0.237E+01 -.115E+03 0.171E+03 -.305E+01 0.278E+01 -.639E+01 0.681E+00 -.451E-02 0.584E-02 0.200E-03
-.106E+02 0.209E+02 0.723E+02 0.105E+02 -.230E+02 -.774E+02 0.160E+00 0.214E+01 0.510E+01 0.114E-02 0.278E-03 -.579E-03
-.431E+02 -.410E+02 0.444E+02 0.459E+02 0.438E+02 -.485E+02 -.281E+01 -.278E+01 0.414E+01 0.498E-03 -.256E-03 0.118E-03
-.259E+02 -.416E+02 -.506E+02 0.263E+02 0.439E+02 0.558E+02 -.433E+00 -.226E+01 -.523E+01 0.792E-03 0.148E-03 -.672E-03
-.246E+02 0.736E+02 -.240E+02 0.274E+02 -.785E+02 0.252E+02 -.279E+01 0.484E+01 -.130E+01 -.903E-04 -.454E-03 -.607E-04
0.280E+02 0.199E+01 -.709E+02 -.300E+02 0.326E+00 0.758E+02 0.189E+01 -.234E+01 -.480E+01 -.206E-03 -.926E-03 0.413E-03
0.591E+02 0.412E+02 0.278E+02 -.637E+02 -.425E+02 -.311E+02 0.451E+01 0.118E+01 0.327E+01 -.497E-04 -.860E-03 -.569E-04
-.595E+02 0.822E+01 0.120E+01 0.644E+02 -.969E+01 -.119E+01 -.486E+01 0.148E+01 0.109E-01 -.202E-02 -.824E-03 0.610E-04
0.541E+01 -.378E+02 0.532E+02 -.605E+01 0.404E+02 -.578E+02 0.624E+00 -.254E+01 0.462E+01 -.673E-03 -.175E-02 0.992E-03
0.437E+01 -.464E+02 -.452E+02 -.487E+01 0.497E+02 0.493E+02 0.521E+00 -.332E+01 -.411E+01 -.307E-03 -.165E-02 -.921E-03
0.778E+02 -.160E+02 0.708E+01 -.835E+02 0.156E+02 -.769E+01 0.569E+01 0.276E+00 0.590E+00 -.606E-03 0.744E-03 -.768E-06
0.436E+01 -.562E+02 -.553E+02 -.325E+01 0.593E+02 0.600E+02 -.108E+01 -.305E+01 -.460E+01 -.719E-03 0.906E-03 -.727E-04
-.195E+01 -.533E+02 0.528E+02 0.410E+01 0.560E+02 -.573E+02 -.214E+01 -.262E+01 0.452E+01 -.562E-03 0.100E-02 -.225E-03
-.165E+03 0.131E+03 0.623E+02 0.192E+03 -.141E+03 -.827E+02 -.262E+02 0.103E+02 0.204E+02 -.564E-03 -.860E-02 -.498E-02
0.131E+03 0.163E+03 -.141E+02 -.155E+03 -.199E+03 0.173E+02 0.232E+02 0.354E+02 -.316E+01 0.288E-02 0.373E-04 -.411E-03
0.146E+03 0.568E+02 -.257E+02 -.164E+03 -.856E+02 0.270E+02 0.177E+02 0.289E+02 -.130E+01 -.115E-01 0.751E-02 0.943E-03
-----------------------------------------------------------------------------------------------
-.204E+02 -.602E+02 -.166E+02 0.000E+00 0.426E-13 0.355E-13 0.204E+02 0.602E+02 0.166E+02 -.720E-02 -.128E-01 -.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78643 10.16956 10.67652 0.009061 -0.029073 0.076370
6.79367 10.98185 9.33093 0.104041 -0.016764 -0.101851
7.52105 12.08699 9.55666 -0.097261 -0.013758 0.064801
4.99587 7.65882 11.29091 0.032652 0.051127 -0.020926
24.52088 10.17480 9.69932 0.008724 0.059421 0.014809
3.66083 11.86540 10.48299 -0.049374 0.062728 -0.005442
6.75808 10.55927 8.31607 -0.016354 0.018371 0.037823
8.05795 12.61669 8.76463 0.030015 -0.071540 -0.034390
7.59952 12.52132 10.55871 -0.003093 0.012493 -0.014262
5.53161 6.73414 11.53623 0.045562 -0.051508 -0.030250
4.63940 8.12481 12.22017 -0.051934 -0.017985 0.093051
4.12816 7.43143 10.65693 -0.037720 -0.039056 -0.033477
25.59471 9.85028 9.69838 0.000685 0.005826 0.019748
24.39521 10.71332 8.73225 -0.007878 0.008309 -0.010911
24.41804 10.87880 10.55791 0.020456 -0.038964 -0.035146
2.57120 11.80587 10.36960 -0.039602 -0.067791 -0.018456
3.88250 12.45712 11.38435 0.036207 0.029624 0.032012
4.08535 12.37081 9.60242 0.003653 0.080140 -0.016959
5.89564 8.52985 10.58754 0.045611 0.040596 -0.012522
23.76622 9.04968 9.80166 -0.018703 -0.044755 0.005536
4.17118 10.53526 10.59680 -0.014747 0.022557 -0.009557
-----------------------------------------------------------------------------------
total drift: -0.003039 -0.001578 0.010034
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7180708456 eV
energy without entropy= -111.6995711745 energy(sigma->0) = -111.71190429
d Force = 0.2277320E-02[ 0.160E-02, 0.296E-02] d Energy = 0.2247499E-02 0.298E-04
d Force = 0.4883215E+00[ 0.498E+00, 0.479E+00] d Ewald = 0.4883168E+00 0.478E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002247 1 .order -0.002277 -0.002958 -0.001597
(g-gl).g = 0.849E-02 g.g = 0.792E-02 gl.gl = 0.144E-01
g(Force) = 0.792E-02 g(Stress)= 0.000E+00 ortho =-0.622E-04
gamma = 0.59050
trial = 0.37522
opt step = 0.81560 (harmonic = 0.81560) maximal distance =0.01193250
next E = -111.719038 (d E = -0.00321)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1966646E-03 (-0.5619657E-01)
number of electron 54.0000022 magnetization 1.7431048
augmentation part 2.3886761 magnetization 0.1699606
free energy = -0.111718264585E+03 energy without entropy= -0.111700240085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6993688E-03 (-0.1069821E-02)
number of electron 54.0000022 magnetization 1.7427617
augmentation part 2.3885621 magnetization 0.1797601
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
0.7128
free energy = -0.111718963954E+03 energy without entropy= -0.111699591875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.6415540E-04 (-0.5995946E-04)
number of electron 54.0000022 magnetization 1.7431451
augmentation part 2.3874562 magnetization 0.1669215
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7855
1.1304 0.4407
free energy = -0.111718899799E+03 energy without entropy= -0.111701568974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2626199E-04 (-0.3406839E-04)
number of electron 54.0000022 magnetization 1.7438283
augmentation part 2.3881127 magnetization 0.1678030
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0141
1.6359 0.8263 0.5802
free energy = -0.111718926061E+03 energy without entropy= -0.111701079760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7560659E-05 (-0.3039796E-04)
number of electron 54.0000022 magnetization 1.7431749
augmentation part 2.3910140 magnetization 0.2045948
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9233
1.9606 0.9434 0.3945 0.3945
free energy = -0.111718918500E+03 energy without entropy= -0.111696734237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.2349675E-03 (-0.2026478E-04)
number of electron 54.0000022 magnetization 1.7432593
augmentation part 2.3880238 magnetization 0.1690818
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1072
1.9713 1.9713 0.8196 0.3868 0.3868
free energy = -0.111718683533E+03 energy without entropy= -0.111700820399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2269601E-03 (-0.8733604E-05)
number of electron 54.0000022 magnetization 1.7434784
augmentation part 2.3876852 magnetization 0.1663697
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
2.0290 2.0290 0.9622 0.6874 0.3885 0.3885
free energy = -0.111718910493E+03 energy without entropy= -0.111701398644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3796070E-04 (-0.1145495E-04)
number of electron 54.0000022 magnetization 1.7433827
augmentation part 2.3885538 magnetization 0.1767656
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
2.2132 1.3700 1.3700 0.9115 0.6673 0.3874 0.3874
free energy = -0.111718948453E+03 energy without entropy= -0.111700119566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3288771E-04 (-0.7068044E-05)
number of electron 54.0000022 magnetization 1.7433674
augmentation part 2.3883397 magnetization 0.1734609
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
2.3112 1.8801 1.8801 0.8782 0.8782 0.3865 0.3865 0.6268
free energy = -0.111718981341E+03 energy without entropy= -0.111700575169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3999565E-05 (-0.7386390E-05)
number of electron 54.0000022 magnetization 1.7433674
augmentation part 2.3883397 magnetization 0.1734609
free energy = -0.111718985341E+03 energy without entropy= -0.111700644044E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3661 2 -59.1863 3 -59.4634 4 -59.9726 5 -59.2777
6 -60.0704 7 -42.5657 8 -42.6243 9 -42.5531 10 -42.2718
11 -42.3289 12 -42.2191 13 -42.1772 14 -41.5195 15 -41.4228
16 -42.3459 17 -42.3788 18 -42.3528 19 -81.0349 20 -79.7057
21 -81.0950
E-fermi : -4.5696 XC(G=0): -0.2764 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9489 1.00000
2 -25.4596 1.00000
3 -24.4908 1.00000
4 -19.4485 1.00000
5 -17.4793 1.00000
6 -17.1440 1.00000
7 -15.7114 1.00000
8 -14.7810 1.00000
9 -13.3698 1.00000
10 -12.1936 1.00000
11 -12.0011 1.00000
12 -11.4640 1.00000
13 -11.3697 1.00000
14 -11.1592 1.00000
15 -10.8964 1.00000
16 -10.7467 1.00000
17 -10.4398 1.00000
18 -10.3599 1.00000
19 -9.5625 1.00000
20 -9.0838 1.00000
21 -8.1563 1.00000
22 -7.8988 1.00000
23 -7.8321 1.00000
24 -7.4639 1.00000
25 -7.2435 1.00000
26 -6.4548 1.00000
27 -5.3957 1.00000
28 -4.6705 0.87261
29 -2.1780 -0.00000
30 -0.7055 -0.00000
31 -0.5574 -0.00000
32 -0.3397 -0.00000
33 -0.2304 -0.00000
34 -0.1131 -0.00000
35 -0.0744 -0.00000
36 0.1415 -0.00000
37 0.1741 -0.00000
38 0.2283 -0.00000
39 0.2750 -0.00000
40 0.3139 -0.00000
41 0.3483 -0.00000
42 0.3906 -0.00000
43 0.4441 -0.00000
44 0.4752 -0.00000
45 0.4898 -0.00000
46 0.5316 -0.00000
47 0.5678 -0.00000
48 0.5840 -0.00000
49 0.5974 -0.00000
50 0.6239 -0.00000
51 0.6347 -0.00000
52 0.6623 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8575 1.00000
2 -25.3703 1.00000
3 -23.5990 1.00000
4 -19.4075 1.00000
5 -17.4504 1.00000
6 -17.1238 1.00000
7 -15.3834 1.00000
8 -14.7098 1.00000
9 -13.2624 1.00000
10 -12.1436 1.00000
11 -11.9340 1.00000
12 -11.4201 1.00000
13 -11.3281 1.00000
14 -11.1211 1.00000
15 -10.8810 1.00000
16 -10.3858 1.00000
17 -10.2639 1.00000
18 -10.0907 1.00000
19 -9.1308 1.00000
20 -8.9128 1.00000
21 -7.9881 1.00000
22 -7.7966 1.00000
23 -7.7470 1.00000
24 -7.4207 1.00000
25 -7.1470 1.00000
26 -4.9923 1.00544
27 -4.4666 0.12195
28 -3.1457 -0.00000
29 -2.1142 -0.00000
30 -0.6244 -0.00000
31 -0.4585 -0.00000
32 -0.2726 -0.00000
33 -0.1659 -0.00000
34 -0.0763 -0.00000
35 0.0709 -0.00000
36 0.1510 -0.00000
37 0.1982 -0.00000
38 0.2848 -0.00000
39 0.3064 -0.00000
40 0.3456 -0.00000
41 0.3799 -0.00000
42 0.3966 -0.00000
43 0.4575 -0.00000
44 0.4839 -0.00000
45 0.4972 -0.00000
46 0.5264 -0.00000
47 0.5674 -0.00000
48 0.5747 -0.00000
49 0.5949 -0.00000
50 0.6262 -0.00000
51 0.6426 -0.00000
52 0.6857 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.736 27.543 -0.002 0.010 -0.001 -0.003 0.019 -0.002
27.543 38.442 -0.002 0.014 -0.001 -0.004 0.026 -0.003
-0.002 -0.002 4.378 0.003 -0.000 8.167 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.169 0.004
-0.001 -0.001 -0.000 0.002 4.376 -0.000 0.004 8.165
-0.003 -0.004 8.167 0.005 -0.000 15.247 0.009 -0.001
0.019 0.026 0.005 8.169 0.004 0.009 15.249 0.008
-0.002 -0.003 -0.000 0.004 8.165 -0.001 0.008 15.243
pseudopotential strength for first ion, spin component: 2
19.676 27.460 -0.008 -0.009 -0.008 -0.016 -0.016 -0.015
27.460 38.328 -0.012 -0.012 -0.011 -0.022 -0.023 -0.021
-0.008 -0.012 4.356 -0.002 -0.002 8.126 -0.004 -0.004
-0.009 -0.012 -0.002 4.347 -0.003 -0.004 8.111 -0.005
-0.008 -0.011 -0.002 -0.003 4.355 -0.004 -0.005 8.125
-0.016 -0.022 8.126 -0.004 -0.004 15.171 -0.006 -0.007
-0.016 -0.023 -0.004 8.111 -0.005 -0.006 15.142 -0.008
-0.015 -0.021 -0.004 -0.005 8.125 -0.007 -0.008 15.168
total augmentation occupancy for first ion, spin component: 1
9.135 -4.552 -1.582 -1.488 -1.725 0.625 0.469 0.683
-4.552 2.567 1.115 0.917 1.206 -0.399 -0.235 -0.433
-1.582 1.115 5.117 -0.467 -0.372 -1.623 0.150 0.186
-1.488 0.917 -0.467 2.595 -0.564 0.149 -0.584 0.191
-1.725 1.206 -0.372 -0.564 4.933 0.186 0.191 -1.539
0.625 -0.399 -1.623 0.149 0.186 0.542 -0.041 -0.078
0.469 -0.235 0.150 -0.584 0.191 -0.041 0.155 -0.056
0.683 -0.433 0.186 0.191 -1.539 -0.078 -0.056 0.507
total augmentation occupancy for first ion, spin component: 2
0.567 -0.360 0.016 -0.051 0.015 -0.012 -0.018 -0.011
-0.360 0.294 0.063 0.258 0.065 -0.001 -0.009 -0.003
0.016 0.063 0.151 0.147 0.058 -0.043 -0.001 -0.004
-0.051 0.258 0.147 0.558 0.150 -0.004 -0.050 -0.004
0.015 0.065 0.058 0.150 0.152 -0.005 -0.001 -0.043
-0.012 -0.001 -0.043 -0.004 -0.005 0.015 -0.003 -0.000
-0.018 -0.009 -0.001 -0.050 -0.001 -0.003 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.55534 1774.94372 211.06135 220.68983 -354.22887 -320.03983
Hartree 1717.43532 2183.05628 1059.24332 115.02939 -280.88878 -231.76975
E(xc) -214.46447 -213.42539 -214.34091 0.77605 -0.03306 -0.30506
Local -3354.41427 -4499.22230 -1861.98493 -327.57746 630.92238 546.29323
n-local -85.92787 -84.23009 -95.12213 -1.65234 -3.28736 -1.55683
augment 13.10127 12.14663 16.40204 0.19745 0.72545 0.27328
Kinetic 848.85108 823.20243 880.49969 -7.46010 6.60178 7.04394
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9194455 -2.5845870 -3.2974229 0.0028137 -0.1884675 -0.0610185
in kB -0.3897891 -0.3450806 -0.4402547 0.0003757 -0.0251632 -0.0081469
external PRESSURE = -0.3917081 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.105E+03 -.544E+02 -.757E+02 0.106E+03 0.551E+02 0.740E+02 -.319E+00 -.859E+00 0.181E+01 0.388E-02 0.139E-02 -.213E-02
-.459E+02 0.295E+02 0.824E+02 0.445E+02 -.315E+02 -.815E+02 0.144E+01 0.182E+01 -.107E+01 0.894E-02 0.377E-02 -.955E-03
-.126E+03 -.129E+03 0.126E+02 0.126E+03 0.130E+03 -.125E+02 -.726E+00 -.530E+00 0.970E-01 0.501E-02 -.907E-03 -.277E-02
0.714E+02 0.166E+03 -.847E+02 -.757E+02 -.170E+03 0.878E+02 0.433E+01 0.472E+01 -.320E+01 0.869E-03 -.633E-02 0.854E-04
-.527E+02 -.112E+03 0.104E+02 0.539E+02 0.117E+03 -.105E+02 -.118E+01 -.421E+01 0.245E+00 -.653E-02 -.121E-01 -.499E-02
0.113E+03 -.165E+03 0.245E+01 -.115E+03 0.171E+03 -.315E+01 0.276E+01 -.641E+01 0.652E+00 -.450E-02 0.649E-02 0.392E-03
-.107E+02 0.211E+02 0.722E+02 0.105E+02 -.233E+02 -.772E+02 0.161E+00 0.215E+01 0.507E+01 0.138E-02 0.374E-03 -.540E-03
-.434E+02 -.407E+02 0.444E+02 0.463E+02 0.434E+02 -.486E+02 -.285E+01 -.275E+01 0.415E+01 0.594E-03 -.348E-03 0.158E-03
-.258E+02 -.418E+02 -.503E+02 0.262E+02 0.440E+02 0.554E+02 -.429E+00 -.226E+01 -.518E+01 0.863E-03 0.701E-04 -.715E-03
-.249E+02 0.737E+02 -.237E+02 0.277E+02 -.786E+02 0.250E+02 -.282E+01 0.486E+01 -.127E+01 0.516E-05 -.448E-03 -.745E-04
0.280E+02 0.216E+01 -.709E+02 -.299E+02 0.138E+00 0.758E+02 0.189E+01 -.232E+01 -.481E+01 -.127E-03 -.884E-03 0.477E-03
0.591E+02 0.413E+02 0.278E+02 -.636E+02 -.426E+02 -.310E+02 0.451E+01 0.119E+01 0.326E+01 0.609E-05 -.891E-03 -.759E-04
-.596E+02 0.812E+01 0.114E+01 0.645E+02 -.959E+01 -.112E+01 -.487E+01 0.147E+01 0.370E-02 -.210E-02 -.894E-03 0.116E-04
0.539E+01 -.379E+02 0.532E+02 -.602E+01 0.404E+02 -.578E+02 0.620E+00 -.254E+01 0.462E+01 -.752E-03 -.186E-02 0.918E-03
0.433E+01 -.464E+02 -.452E+02 -.483E+01 0.496E+02 0.492E+02 0.514E+00 -.330E+01 -.409E+01 -.297E-03 -.171E-02 -.984E-03
0.777E+02 -.158E+02 0.721E+01 -.834E+02 0.154E+02 -.781E+01 0.567E+01 0.302E+00 0.601E+00 -.566E-03 0.874E-03 0.175E-04
0.439E+01 -.563E+02 -.554E+02 -.327E+01 0.594E+02 0.601E+02 -.108E+01 -.306E+01 -.462E+01 -.693E-03 0.987E-03 -.103E-03
-.195E+01 -.532E+02 0.528E+02 0.409E+01 0.559E+02 -.574E+02 -.213E+01 -.261E+01 0.453E+01 -.544E-03 0.111E-02 -.178E-03
-.164E+03 0.130E+03 0.628E+02 0.191E+03 -.140E+03 -.833E+02 -.261E+02 0.102E+02 0.205E+02 0.170E-03 -.823E-02 -.534E-02
0.132E+03 0.164E+03 -.142E+02 -.155E+03 -.199E+03 0.174E+02 0.232E+02 0.355E+02 -.320E+01 0.307E-02 -.338E-03 -.607E-03
0.146E+03 0.569E+02 -.260E+02 -.163E+03 -.858E+02 0.274E+02 0.177E+02 0.289E+02 -.133E+01 -.118E-01 0.916E-02 0.164E-02
-----------------------------------------------------------------------------------------------
-.204E+02 -.602E+02 -.168E+02 0.142E-12 -.853E-13 0.249E-13 0.204E+02 0.602E+02 0.168E+02 -.309E-02 -.107E-01 -.158E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78497 10.17432 10.67913 -0.033012 -0.121626 0.103008
6.79560 10.98121 9.33608 0.032733 -0.118038 -0.229564
7.52108 12.08614 9.55364 -0.006563 0.105175 0.206828
4.99773 7.65752 11.28972 0.002627 0.078816 -0.048082
24.52037 10.17347 9.69814 0.019969 0.138434 0.058695
3.65832 11.86963 10.48459 -0.105541 0.017815 -0.047204
6.75965 10.55357 8.32148 -0.011115 0.027415 0.085440
8.06439 12.60867 8.76185 0.022868 -0.061640 -0.049464
7.59949 12.52565 10.55634 -0.007520 -0.009215 -0.091991
5.53653 6.73491 11.53002 0.066283 -0.087524 -0.009727
4.64033 8.11989 12.22043 -0.042950 -0.015749 0.093814
4.12926 7.42744 10.65722 -0.033337 -0.032672 -0.032488
25.59429 9.85137 9.69869 0.021565 -0.006182 0.020654
24.39550 10.71296 8.73206 -0.012251 0.016541 -0.025173
24.41827 10.87823 10.55865 0.023182 -0.065915 -0.069203
2.56788 11.80593 10.36895 -0.001931 -0.046084 -0.006315
3.87898 12.46011 11.38546 0.036247 0.055888 0.056872
4.08200 12.37405 9.60297 0.007268 0.083269 -0.010793
5.89306 8.53199 10.58532 0.043681 0.119269 -0.000441
23.76723 9.04973 9.80095 -0.048516 -0.094183 0.009639
4.16858 10.53931 10.59928 0.026314 0.016206 -0.014504
-----------------------------------------------------------------------------------
total drift: -0.006196 0.005638 0.011324
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7189853408 eV
energy without entropy= -111.7006440440 energy(sigma->0) = -111.71287158
d Force = 0.9480311E-03[ 0.217E-04, 0.187E-02] d Energy = 0.9144952E-03 0.335E-04
d Force = 0.5968114E+00[ 0.610E+00, 0.584E+00] d Ewald = 0.5968041E+00 0.737E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1554607E-02 (-0.1616130E-01)
number of electron 54.0000019 magnetization 1.7442469
augmentation part 2.3875352 magnetization 0.1640952
free energy = -0.111720535948E+03 energy without entropy= -0.111703330815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1054417E-03 (-0.3364825E-03)
number of electron 54.0000019 magnetization 1.7437232
augmentation part 2.3897693 magnetization 0.1941270
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3003
0.3003
free energy = -0.111720641390E+03 energy without entropy= -0.111699355935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.2804066E-05 (-0.3606263E-04)
number of electron 54.0000019 magnetization 1.7434108
augmentation part 2.3882443 magnetization 0.1797109
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
1.0056 0.4125
free energy = -0.111720638586E+03 energy without entropy= -0.111701519427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1157445E-03 (-0.1794825E-04)
number of electron 54.0000019 magnetization 1.7441388
augmentation part 2.3861924 magnetization 0.1513152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7562
1.3891 0.4397 0.4397
free energy = -0.111720754331E+03 energy without entropy= -0.111705160390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1591114E-03 (-0.1855078E-04)
number of electron 54.0000019 magnetization 1.7439547
augmentation part 2.3891922 magnetization 0.1868780
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9688
2.2675 0.8293 0.3892 0.3892
free energy = -0.111720595219E+03 energy without entropy= -0.111700504457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1490339E-03 (-0.5488948E-05)
number of electron 54.0000019 magnetization 1.7439978
augmentation part 2.3880658 magnetization 0.1745000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9707
2.3406 0.9327 0.7949 0.3926 0.3926
free energy = -0.111720744253E+03 energy without entropy= -0.111702217014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3686372E-04 (-0.6819894E-06)
number of electron 54.0000019 magnetization 1.7440924
augmentation part 2.3879122 magnetization 0.1730452
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
2.3542 1.1088 1.1088 0.3920 0.3920 0.6600
free energy = -0.111720781117E+03 energy without entropy= -0.111702448530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1177227E-04 (-0.3596868E-06)
number of electron 54.0000019 magnetization 1.7440836
augmentation part 2.3880777 magnetization 0.1751094
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9276
2.3631 0.9729 0.9729 0.3915 0.3915 0.7324 0.6688
free energy = -0.111720792889E+03 energy without entropy= -0.111702192892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1831416E-05 (-0.1965603E-06)
number of electron 54.0000019 magnetization 1.7440836
augmentation part 2.3880777 magnetization 0.1751094
free energy = -0.111720794720E+03 energy without entropy= -0.111702285729E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3634 2 -59.1830 3 -59.4615 4 -59.9728 5 -59.2795
6 -60.0706 7 -42.5732 8 -42.6165 9 -42.5582 10 -42.2651
11 -42.3227 12 -42.2128 13 -42.1792 14 -41.5265 15 -41.4274
16 -42.3457 17 -42.3781 18 -42.3502 19 -81.0327 20 -79.7093
21 -81.0897
E-fermi : -4.5719 XC(G=0): -0.2774 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9425 1.00000
2 -25.4543 1.00000
3 -24.4906 1.00000
4 -19.4461 1.00000
5 -17.4762 1.00000
6 -17.1398 1.00000
7 -15.7167 1.00000
8 -14.7799 1.00000
9 -13.3665 1.00000
10 -12.1909 1.00000
11 -11.9974 1.00000
12 -11.4593 1.00000
13 -11.3656 1.00000
14 -11.1551 1.00000
15 -10.8916 1.00000
16 -10.7468 1.00000
17 -10.4390 1.00000
18 -10.3646 1.00000
19 -9.5647 1.00000
20 -9.0832 1.00000
21 -8.1544 1.00000
22 -7.8969 1.00000
23 -7.8314 1.00000
24 -7.4591 1.00000
25 -7.2393 1.00000
26 -6.4584 1.00000
27 -5.4003 1.00000
28 -4.6726 0.87219
29 -2.1756 -0.00000
30 -0.7084 -0.00000
31 -0.5593 -0.00000
32 -0.3394 -0.00000
33 -0.2369 -0.00000
34 -0.1174 -0.00000
35 -0.0748 -0.00000
36 0.1512 -0.00000
37 0.1781 -0.00000
38 0.2311 -0.00000
39 0.2809 -0.00000
40 0.3158 -0.00000
41 0.3644 -0.00000
42 0.3866 -0.00000
43 0.4426 -0.00000
44 0.4792 -0.00000
45 0.4926 -0.00000
46 0.5403 -0.00000
47 0.5730 -0.00000
48 0.5938 -0.00000
49 0.6044 -0.00000
50 0.6336 -0.00000
51 0.6526 -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 -25.8509 1.00000
2 -25.3648 1.00000
3 -23.5980 1.00000
4 -19.4050 1.00000
5 -17.4472 1.00000
6 -17.1196 1.00000
7 -15.3887 1.00000
8 -14.7088 1.00000
9 -13.2588 1.00000
10 -12.1409 1.00000
11 -11.9304 1.00000
12 -11.4149 1.00000
13 -11.3247 1.00000
14 -11.1169 1.00000
15 -10.8762 1.00000
16 -10.3853 1.00000
17 -10.2684 1.00000
18 -10.0908 1.00000
19 -9.1330 1.00000
20 -8.9111 1.00000
21 -7.9862 1.00000
22 -7.7941 1.00000
23 -7.7466 1.00000
24 -7.4157 1.00000
25 -7.1429 1.00000
26 -4.9963 1.00529
27 -4.4692 0.12252
28 -3.1482 -0.00000
29 -2.1120 -0.00000
30 -0.6213 -0.00000
31 -0.4582 -0.00000
32 -0.2727 -0.00000
33 -0.1656 -0.00000
34 -0.0787 -0.00000
35 0.0694 -0.00000
36 0.1455 -0.00000
37 0.2000 -0.00000
38 0.2734 -0.00000
39 0.3014 -0.00000
40 0.3395 -0.00000
41 0.3778 -0.00000
42 0.3929 -0.00000
43 0.4536 -0.00000
44 0.4746 -0.00000
45 0.4913 -0.00000
46 0.5235 -0.00000
47 0.5608 -0.00000
48 0.5686 -0.00000
49 0.5805 -0.00000
50 0.6149 -0.00000
51 0.6318 -0.00000
52 0.6765 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.735 27.542 -0.001 0.010 -0.001 -0.003 0.019 -0.002
27.542 38.442 -0.002 0.014 -0.001 -0.004 0.026 -0.003
-0.001 -0.002 4.378 0.003 -0.000 8.167 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.168 0.004
-0.001 -0.001 -0.000 0.002 4.376 -0.000 0.004 8.165
-0.003 -0.004 8.167 0.005 -0.000 15.246 0.009 -0.001
0.019 0.026 0.005 8.168 0.004 0.009 15.249 0.008
-0.002 -0.003 -0.000 0.004 8.165 -0.001 0.008 15.242
pseudopotential strength for first ion, spin component: 2
19.676 27.459 -0.008 -0.009 -0.008 -0.016 -0.016 -0.015
27.459 38.327 -0.011 -0.012 -0.011 -0.022 -0.022 -0.021
-0.008 -0.011 4.356 -0.002 -0.002 8.126 -0.004 -0.004
-0.009 -0.012 -0.002 4.347 -0.003 -0.004 8.110 -0.005
-0.008 -0.011 -0.002 -0.003 4.355 -0.004 -0.005 8.125
-0.016 -0.022 8.126 -0.004 -0.004 15.171 -0.006 -0.007
-0.016 -0.022 -0.004 8.110 -0.005 -0.006 15.142 -0.008
-0.015 -0.021 -0.004 -0.005 8.125 -0.007 -0.008 15.168
total augmentation occupancy for first ion, spin component: 1
9.127 -4.547 -1.585 -1.493 -1.721 0.626 0.471 0.681
-4.547 2.564 1.117 0.920 1.203 -0.399 -0.236 -0.432
-1.585 1.117 5.112 -0.460 -0.372 -1.621 0.147 0.186
-1.493 0.920 -0.460 2.593 -0.563 0.146 -0.583 0.190
-1.721 1.203 -0.372 -0.563 4.928 0.186 0.190 -1.537
0.626 -0.399 -1.621 0.146 0.186 0.541 -0.040 -0.078
0.471 -0.236 0.147 -0.583 0.190 -0.040 0.155 -0.056
0.681 -0.432 0.186 0.190 -1.537 -0.078 -0.056 0.506
total augmentation occupancy for first ion, spin component: 2
0.567 -0.360 0.016 -0.050 0.016 -0.012 -0.018 -0.011
-0.360 0.294 0.063 0.258 0.064 -0.001 -0.009 -0.003
0.016 0.063 0.151 0.147 0.058 -0.043 -0.002 -0.004
-0.050 0.258 0.147 0.559 0.150 -0.005 -0.050 -0.004
0.016 0.064 0.058 0.150 0.151 -0.005 -0.001 -0.043
-0.012 -0.001 -0.043 -0.005 -0.005 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.001 -0.002 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.13269 1774.92875 210.68605 220.35179 -353.12707 -320.27383
Hartree 1717.23743 2183.00902 1058.72403 114.78098 -280.32301 -231.95484
E(xc) -214.45616 -213.41671 -214.33290 0.77633 -0.03117 -0.30689
Local -3353.85066 -4499.16252 -1861.03051 -326.98133 629.32060 546.74188
n-local -85.93931 -84.22722 -95.11000 -1.65113 -3.28031 -1.54424
augment 13.10336 12.14603 16.39894 0.19658 0.72571 0.26906
Kinetic 848.84167 823.17269 880.42520 -7.49679 6.55339 7.01827
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9868230 -2.6057946 -3.2950385 -0.0235633 -0.1618756 -0.0505995
in kB -0.3987850 -0.3479121 -0.4399363 -0.0031460 -0.0216128 -0.0067558
external PRESSURE = -0.3955445 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.105E+03 -.546E+02 -.762E+02 0.106E+03 0.553E+02 0.744E+02 -.340E+00 -.839E+00 0.183E+01 0.132E-02 0.242E-03 0.836E-03
-.461E+02 0.296E+02 0.821E+02 0.447E+02 -.315E+02 -.812E+02 0.141E+01 0.184E+01 -.105E+01 0.129E-02 -.118E-02 0.130E-02
-.125E+03 -.129E+03 0.128E+02 0.126E+03 0.130E+03 -.127E+02 -.698E+00 -.552E+00 0.787E-01 0.105E-02 -.106E-02 0.770E-03
0.711E+02 0.166E+03 -.846E+02 -.755E+02 -.170E+03 0.878E+02 0.431E+01 0.471E+01 -.320E+01 0.151E-02 -.794E-04 -.408E-03
-.525E+02 -.112E+03 0.104E+02 0.537E+02 0.117E+03 -.106E+02 -.117E+01 -.422E+01 0.248E+00 0.642E-03 0.185E-02 -.210E-02
0.113E+03 -.165E+03 0.251E+01 -.115E+03 0.171E+03 -.321E+01 0.277E+01 -.642E+01 0.649E+00 0.138E-03 -.300E-04 0.737E-03
-.107E+02 0.213E+02 0.722E+02 0.105E+02 -.234E+02 -.772E+02 0.167E+00 0.217E+01 0.508E+01 0.349E-03 -.975E-04 0.263E-03
-.436E+02 -.404E+02 0.445E+02 0.464E+02 0.431E+02 -.487E+02 -.286E+01 -.271E+01 0.415E+01 0.250E-03 -.210E-03 0.136E-03
-.258E+02 -.419E+02 -.503E+02 0.262E+02 0.442E+02 0.554E+02 -.430E+00 -.228E+01 -.518E+01 0.601E-04 -.250E-03 0.143E-03
-.250E+02 0.736E+02 -.235E+02 0.279E+02 -.785E+02 0.248E+02 -.282E+01 0.485E+01 -.126E+01 0.223E-03 0.724E-04 -.974E-04
0.280E+02 0.231E+01 -.709E+02 -.299E+02 -.274E-01 0.757E+02 0.189E+01 -.230E+01 -.481E+01 0.254E-03 0.160E-03 0.447E-04
0.590E+02 0.414E+02 0.277E+02 -.636E+02 -.426E+02 -.310E+02 0.450E+01 0.120E+01 0.325E+01 0.221E-03 -.370E-04 -.499E-04
-.596E+02 0.809E+01 0.111E+01 0.645E+02 -.957E+01 -.110E+01 -.487E+01 0.147E+01 0.428E-03 0.305E-03 0.194E-03 -.433E-06
0.539E+01 -.379E+02 0.532E+02 -.602E+01 0.404E+02 -.579E+02 0.619E+00 -.255E+01 0.463E+01 -.472E-04 0.242E-03 -.286E-03
0.432E+01 -.463E+02 -.452E+02 -.482E+01 0.496E+02 0.492E+02 0.512E+00 -.330E+01 -.409E+01 0.176E-03 0.301E-03 0.778E-04
0.777E+02 -.157E+02 0.727E+01 -.834E+02 0.153E+02 -.788E+01 0.566E+01 0.319E+00 0.607E+00 0.137E-03 0.114E-03 0.853E-04
0.437E+01 -.562E+02 -.554E+02 -.327E+01 0.593E+02 0.600E+02 -.108E+01 -.306E+01 -.462E+01 0.106E-03 -.107E-04 0.222E-04
-.197E+01 -.532E+02 0.528E+02 0.410E+01 0.559E+02 -.573E+02 -.213E+01 -.261E+01 0.452E+01 -.116E-04 0.523E-04 0.198E-03
-.164E+03 0.130E+03 0.630E+02 0.190E+03 -.140E+03 -.836E+02 -.261E+02 0.101E+02 0.206E+02 0.138E-02 0.241E-02 -.182E-03
0.131E+03 0.164E+03 -.141E+02 -.155E+03 -.199E+03 0.173E+02 0.232E+02 0.354E+02 -.320E+01 -.121E-03 -.782E-03 0.141E-03
0.145E+03 0.568E+02 -.262E+02 -.163E+03 -.856E+02 0.275E+02 0.177E+02 0.289E+02 -.132E+01 0.863E-03 0.198E-02 0.233E-02
-----------------------------------------------------------------------------------------------
-.203E+02 -.602E+02 -.169E+02 0.000E+00 0.853E-13 0.320E-13 0.203E+02 0.602E+02 0.169E+02 0.101E-01 0.388E-02 0.396E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78397 10.17611 10.68119 -0.043315 -0.121297 0.085653
6.79685 10.98011 9.33741 0.018570 -0.088716 -0.179327
7.52105 12.08635 9.55333 0.014686 0.084110 0.166844
4.99875 7.65732 11.28877 -0.004187 0.062658 -0.042108
24.52021 10.17364 9.69788 0.021012 0.116002 0.059883
3.65629 11.87203 10.48515 -0.093457 0.001458 -0.048709
6.76042 10.55066 8.32495 -0.004882 0.012221 0.051170
8.06802 12.60394 8.76004 0.008634 -0.059525 -0.032914
7.59942 12.52794 10.55448 -0.008884 -0.000738 -0.077910
5.53961 6.73477 11.52660 0.061076 -0.074392 -0.007581
4.64055 8.11713 12.22117 -0.030771 -0.018986 0.075900
4.12964 7.42507 10.65718 -0.022006 -0.022631 -0.029103
25.59421 9.85193 9.69898 0.022806 -0.008153 0.017516
24.39558 10.71286 8.73179 -0.014036 0.017849 -0.025051
24.41854 10.87749 10.55861 0.016691 -0.055784 -0.063282
2.56607 11.80566 10.36855 0.000358 -0.034264 -0.001791
3.87730 12.46209 11.38643 0.026303 0.057375 0.048847
4.08024 12.37633 9.60320 0.003014 0.079779 -0.002110
5.89194 8.53391 10.58411 0.031963 0.114483 0.013754
23.76747 9.04915 9.80063 -0.041008 -0.080172 0.006712
4.16735 10.54161 10.60053 0.037431 0.018722 -0.016392
-----------------------------------------------------------------------------------
total drift: -0.008245 0.001588 0.011522
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7207947205 eV
energy without entropy= -111.7022857288 energy(sigma->0) = -111.71462506
d Force = 0.1763947E-02[ 0.160E-02, 0.193E-02] d Energy = 0.1809380E-02-0.454E-04
d Force = 0.8129152E+00[ 0.817E+00, 0.809E+00] d Ewald = 0.8129167E+00-0.149E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001809 1 .order -0.001764 -0.001929 -0.001599
(g-gl).g = 0.143E-01 g.g = 0.145E-01 gl.gl = 0.792E-02
g(Force) = 0.145E-01 g(Stress)= 0.000E+00 ortho = 0.494E-04
gamma = 1.79952
trial = 0.13234
opt step = 0.52934 (harmonic = 0.77237) maximal distance =0.01452029
next E = -111.724615 (d E = -0.00563)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1767404E-02 (-0.1453286E+00)
number of electron 54.0000012 magnetization 1.7465163
augmentation part 2.3853322 magnetization 0.1444860
free energy = -0.111722560293E+03 energy without entropy= -0.111708002141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4443360E-03 (-0.2973671E-02)
number of electron 54.0000012 magnetization 1.7449661
augmentation part 2.3919458 magnetization 0.2305094
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3124
0.3124
free energy = -0.111723004630E+03 energy without entropy= -0.111697145031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1304579E-03 (-0.3179251E-03)
number of electron 54.0000012 magnetization 1.7442061
augmentation part 2.3872718 magnetization 0.1865890
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7309
1.0555 0.4064
free energy = -0.111723135087E+03 energy without entropy= -0.111703277427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8194306E-03 (-0.1377807E-03)
number of electron 54.0000013 magnetization 1.7462718
augmentation part 2.3823106 magnetization 0.1170989
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
1.4324 0.4685 0.4685
free energy = -0.111723954518E+03 energy without entropy= -0.111713032447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7961605E-03 (-0.1521415E-03)
number of electron 54.0000012 magnetization 1.7455204
augmentation part 2.3907329 magnetization 0.2171895
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9659
2.2195 0.8491 0.3975 0.3975
free energy = -0.111723158358E+03 energy without entropy= -0.111699469378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4874365E-03 (-0.5570051E-04)
number of electron 54.0000012 magnetization 1.7456938
augmentation part 2.3867579 magnetization 0.1724018
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9776
2.2448 1.0284 0.8150 0.4000 0.4000
free energy = -0.111723645794E+03 energy without entropy= -0.111705396778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 7) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3329950E-03 (-0.7680964E-05)
number of electron 54.0000012 magnetization 1.7460129
augmentation part 2.3865823 magnetization 0.1712347
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0794
2.1964 1.8135 0.3997 0.3997 0.9981 0.6690
free energy = -0.111723978789E+03 energy without entropy= -0.111705909581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4406534E-04 (-0.4134926E-05)
number of electron 54.0000012 magnetization 1.7459184
augmentation part 2.3872019 magnetization 0.1790076
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9933
2.3239 1.1785 1.1785 0.3989 0.3989 0.8206 0.6538
free energy = -0.111724022854E+03 energy without entropy= -0.111704958688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9749558E-05 (-0.4915870E-05)
number of electron 54.0000012 magnetization 1.7459184
augmentation part 2.3872019 magnetization 0.1790076
free energy = -0.111724032604E+03 energy without entropy= -0.111705551065E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3559 2 -59.1708 3 -59.4529 4 -59.9735 5 -59.2846
6 -60.0718 7 -42.5966 8 -42.5889 9 -42.5732 10 -42.2457
11 -42.3065 12 -42.1960 13 -42.1872 14 -41.5268 15 -41.4602
16 -42.3458 17 -42.3765 18 -42.3436 19 -81.0277 20 -79.7180
21 -81.0775
E-fermi : -4.5782 XC(G=0): -0.2757 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9249 1.00000
2 -25.4399 1.00000
3 -24.4884 1.00000
4 -19.4364 1.00000
5 -17.4676 1.00000
6 -17.1282 1.00000
7 -15.7323 1.00000
8 -14.7754 1.00000
9 -13.3574 1.00000
10 -12.1839 1.00000
11 -11.9846 1.00000
12 -11.4464 1.00000
13 -11.3542 1.00000
14 -11.1434 1.00000
15 -10.8783 1.00000
16 -10.7470 1.00000
17 -10.4354 1.00000
18 -10.3778 1.00000
19 -9.5703 1.00000
20 -9.0805 1.00000
21 -8.1493 1.00000
22 -7.8927 1.00000
23 -7.8293 1.00000
24 -7.4436 1.00000
25 -7.2284 1.00000
26 -6.4684 1.00000
27 -5.4125 1.00000
28 -4.6793 0.87331
29 -2.1673 -0.00000
30 -0.7068 -0.00000
31 -0.5555 -0.00000
32 -0.3332 -0.00000
33 -0.2356 -0.00000
34 -0.1173 -0.00000
35 -0.0679 -0.00000
36 0.1559 -0.00000
37 0.1835 -0.00000
38 0.2411 -0.00000
39 0.2913 -0.00000
40 0.3202 -0.00000
41 0.3724 -0.00000
42 0.3933 -0.00000
43 0.4527 -0.00000
44 0.4865 -0.00000
45 0.5009 -0.00000
46 0.5508 -0.00000
47 0.5831 -0.00000
48 0.6001 -0.00000
49 0.6246 -0.00000
50 0.6445 -0.00000
51 0.6645 -0.00000
52 0.6727 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8330 1.00000
2 -25.3499 1.00000
3 -23.5935 1.00000
4 -19.3950 1.00000
5 -17.4385 1.00000
6 -17.1080 1.00000
7 -15.4040 1.00000
8 -14.7047 1.00000
9 -13.2488 1.00000
10 -12.1339 1.00000
11 -11.9180 1.00000
12 -11.3998 1.00000
13 -11.3156 1.00000
14 -11.1049 1.00000
15 -10.8628 1.00000
16 -10.3831 1.00000
17 -10.2819 1.00000
18 -10.0903 1.00000
19 -9.1381 1.00000
20 -8.9050 1.00000
21 -7.9819 1.00000
22 -7.7879 1.00000
23 -7.7449 1.00000
24 -7.3999 1.00000
25 -7.1323 1.00000
26 -5.0067 1.00491
27 -4.4752 0.12178
28 -3.1558 -0.00000
29 -2.1042 -0.00000
30 -0.6216 -0.00000
31 -0.4592 -0.00000
32 -0.2709 -0.00000
33 -0.1690 -0.00000
34 -0.0828 -0.00000
35 0.0647 -0.00000
36 0.1410 -0.00000
37 0.1907 -0.00000
38 0.2589 -0.00000
39 0.2941 -0.00000
40 0.3347 -0.00000
41 0.3689 -0.00000
42 0.3881 -0.00000
43 0.4455 -0.00000
44 0.4684 -0.00000
45 0.4870 -0.00000
46 0.5136 -0.00000
47 0.5521 -0.00000
48 0.5555 -0.00000
49 0.5662 -0.00000
50 0.6109 -0.00000
51 0.6174 -0.00000
52 0.6632 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.001 0.010 -0.001 -0.003 0.019 -0.002
27.540 38.439 -0.002 0.014 -0.001 -0.004 0.027 -0.003
-0.001 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.000
0.010 0.014 0.003 4.378 0.002 0.005 8.168 0.004
-0.001 -0.001 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.003 -0.004 8.166 0.005 -0.000 15.246 0.009 -0.001
0.019 0.027 0.005 8.168 0.004 0.009 15.248 0.008
-0.002 -0.003 -0.000 0.004 8.164 -0.001 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.674 27.458 -0.008 -0.008 -0.008 -0.015 -0.016 -0.015
27.458 38.325 -0.011 -0.012 -0.011 -0.021 -0.022 -0.021
-0.008 -0.011 4.355 -0.002 -0.002 8.126 -0.004 -0.004
-0.008 -0.012 -0.002 4.347 -0.002 -0.004 8.110 -0.005
-0.008 -0.011 -0.002 -0.002 4.354 -0.004 -0.005 8.124
-0.015 -0.021 8.126 -0.004 -0.004 15.170 -0.006 -0.007
-0.016 -0.022 -0.004 8.110 -0.005 -0.006 15.141 -0.008
-0.015 -0.021 -0.004 -0.005 8.124 -0.007 -0.008 15.167
total augmentation occupancy for first ion, spin component: 1
9.101 -4.531 -1.592 -1.506 -1.707 0.629 0.477 0.676
-4.531 2.555 1.121 0.928 1.195 -0.401 -0.240 -0.429
-1.592 1.121 5.097 -0.437 -0.374 -1.616 0.138 0.187
-1.506 0.928 -0.437 2.588 -0.561 0.138 -0.582 0.189
-1.707 1.195 -0.374 -0.561 4.915 0.186 0.190 -1.532
0.629 -0.401 -1.616 0.138 0.186 0.539 -0.037 -0.078
0.477 -0.240 0.138 -0.582 0.190 -0.037 0.155 -0.056
0.676 -0.429 0.187 0.189 -1.532 -0.078 -0.056 0.504
total augmentation occupancy for first ion, spin component: 2
0.567 -0.359 0.016 -0.050 0.016 -0.012 -0.018 -0.011
-0.359 0.293 0.062 0.259 0.063 -0.001 -0.009 -0.003
0.016 0.062 0.151 0.147 0.057 -0.043 -0.002 -0.004
-0.050 0.259 0.147 0.562 0.149 -0.005 -0.050 -0.004
0.016 0.063 0.057 0.149 0.151 -0.005 -0.001 -0.043
-0.012 -0.001 -0.043 -0.005 -0.005 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.001 -0.002 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.84431 1774.87392 209.53994 219.30156 -349.81197 -320.95576
Hartree 1716.53536 2182.92358 1057.29282 114.02266 -278.74854 -232.36360
E(xc) -214.43037 -213.39005 -214.30760 0.77769 -0.02907 -0.30745
Local -3351.99816 -4498.99417 -1858.38006 -325.19296 624.77457 547.69229
n-local -85.91948 -84.18513 -95.07232 -1.66627 -3.21033 -1.57326
augment 13.10246 12.13622 16.39490 0.20125 0.70553 0.29111
Kinetic 848.74262 823.00451 880.26105 -7.54150 6.21486 7.21721
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1791131 -2.6869762 -3.3271157 -0.0975836 -0.1049459 0.0005341
in kB -0.4244586 -0.3587510 -0.4442191 -0.0130289 -0.0140118 0.0000713
external PRESSURE = -0.4091429 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.105E+03 -.551E+02 -.775E+02 0.105E+03 0.558E+02 0.757E+02 -.404E+00 -.789E+00 0.186E+01 0.244E-02 -.611E-03 0.210E-02
-.467E+02 0.298E+02 0.812E+02 0.453E+02 -.317E+02 -.802E+02 0.132E+01 0.189E+01 -.101E+01 0.177E-02 -.306E-02 0.310E-02
-.125E+03 -.130E+03 0.133E+02 0.125E+03 0.130E+03 -.133E+02 -.611E+00 -.614E+00 0.211E-01 0.144E-02 -.248E-02 0.212E-02
0.705E+02 0.166E+03 -.845E+02 -.748E+02 -.170E+03 0.877E+02 0.425E+01 0.470E+01 -.320E+01 0.310E-02 -.173E-04 -.100E-02
-.520E+02 -.112E+03 0.105E+02 0.532E+02 0.116E+03 -.107E+02 -.115E+01 -.425E+01 0.269E+00 0.148E-02 0.435E-02 -.829E-02
0.112E+03 -.165E+03 0.271E+01 -.115E+03 0.171E+03 -.341E+01 0.281E+01 -.643E+01 0.640E+00 -.426E-04 0.375E-04 0.162E-02
-.107E+02 0.217E+02 0.722E+02 0.105E+02 -.239E+02 -.774E+02 0.182E+00 0.223E+01 0.512E+01 0.529E-03 -.402E-03 0.536E-03
-.440E+02 -.396E+02 0.446E+02 0.469E+02 0.421E+02 -.487E+02 -.290E+01 -.261E+01 0.414E+01 0.420E-03 -.438E-03 0.316E-03
-.257E+02 -.422E+02 -.501E+02 0.261E+02 0.446E+02 0.553E+02 -.434E+00 -.232E+01 -.519E+01 -.120E-04 -.553E-03 0.518E-03
-.253E+02 0.735E+02 -.231E+02 0.282E+02 -.784E+02 0.243E+02 -.284E+01 0.483E+01 -.121E+01 0.315E-03 0.297E-03 -.245E-03
0.279E+02 0.273E+01 -.708E+02 -.298E+02 -.521E+00 0.756E+02 0.190E+01 -.224E+01 -.480E+01 0.549E-03 0.200E-03 -.847E-04
0.589E+02 0.416E+02 0.275E+02 -.634E+02 -.428E+02 -.307E+02 0.449E+01 0.124E+01 0.321E+01 0.576E-03 -.603E-04 -.112E-04
-.596E+02 0.802E+01 0.104E+01 0.645E+02 -.950E+01 -.101E+01 -.487E+01 0.146E+01 -.764E-02 0.672E-03 0.569E-03 0.896E-05
0.538E+01 -.379E+02 0.532E+02 -.601E+01 0.404E+02 -.579E+02 0.616E+00 -.254E+01 0.464E+01 -.260E-03 0.541E-03 -.696E-03
0.429E+01 -.463E+02 -.453E+02 -.479E+01 0.496E+02 0.494E+02 0.505E+00 -.331E+01 -.412E+01 0.608E-03 0.825E-03 0.293E-04
0.777E+02 -.153E+02 0.746E+01 -.834E+02 0.149E+02 -.807E+01 0.566E+01 0.369E+00 0.624E+00 0.162E-03 0.175E-03 0.190E-03
0.433E+01 -.561E+02 -.554E+02 -.325E+01 0.592E+02 0.600E+02 -.109E+01 -.304E+01 -.462E+01 0.175E-03 -.614E-04 0.103E-03
-.203E+01 -.531E+02 0.528E+02 0.415E+01 0.557E+02 -.573E+02 -.213E+01 -.259E+01 0.451E+01 -.133E-03 0.518E-04 0.457E-03
-.162E+03 0.129E+03 0.635E+02 0.188E+03 -.139E+03 -.844E+02 -.259E+02 0.990E+01 0.209E+02 0.206E-02 0.267E-02 0.508E-03
0.131E+03 0.163E+03 -.140E+02 -.154E+03 -.199E+03 0.172E+02 0.231E+02 0.354E+02 -.318E+01 0.199E-03 -.573E-04 -.144E-04
0.145E+03 0.564E+02 -.267E+02 -.163E+03 -.852E+02 0.280E+02 0.177E+02 0.288E+02 -.132E+01 0.192E-02 0.244E-02 0.484E-02
-----------------------------------------------------------------------------------------------
-.202E+02 -.601E+02 -.173E+02 -.284E-13 0.171E-12 -.604E-13 0.202E+02 0.601E+02 0.173E+02 0.180E-01 0.441E-02 0.610E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78097 10.18150 10.68739 -0.059491 -0.116354 0.042815
6.80061 10.97680 9.34138 -0.029821 -0.001885 -0.028627
7.52096 12.08698 9.55239 0.082164 0.024134 0.040575
5.00181 7.65671 11.28593 -0.024577 0.013796 -0.026070
24.51976 10.17414 9.69709 0.019943 0.053487 0.035992
3.65021 11.87924 10.48684 -0.055466 -0.045922 -0.054234
6.76276 10.54193 8.33535 0.013487 -0.033914 -0.052185
8.07891 12.58974 8.75458 -0.038001 -0.054151 0.021289
7.59923 12.53479 10.54888 -0.013394 0.024633 -0.036039
5.54886 6.73435 11.51634 0.045015 -0.035668 -0.000598
4.64123 8.10884 12.22339 0.005718 -0.028561 0.022246
4.13080 7.41796 10.65703 0.010948 0.007052 -0.019072
25.59394 9.85359 9.69988 0.026138 -0.015737 0.017436
24.39582 10.71259 8.73100 -0.022106 0.029069 -0.024152
24.41934 10.87530 10.55849 0.001138 -0.033544 -0.041546
2.56066 11.80487 10.36736 0.007115 0.000624 0.012057
3.87227 12.46801 11.38933 -0.003391 0.061304 0.025631
4.07496 12.38318 9.60389 -0.009934 0.068649 0.023756
5.88860 8.53966 10.58049 -0.004665 0.098577 0.055664
23.76817 9.04743 9.79967 -0.020476 -0.043953 0.009864
4.16364 10.54850 10.60428 0.069654 0.028364 -0.024802
-----------------------------------------------------------------------------------
total drift: -0.004619 0.001114 0.008936
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7240326040 eV
energy without entropy= -111.7055510646 energy(sigma->0) = -111.71787209
d Force = 0.3316463E-02[ 0.184E-02, 0.480E-02] d Energy = 0.3237884E-02 0.786E-04
d Force = 0.2489257E+01[ 0.253E+01, 0.245E+01] d Ewald = 0.2489298E+01-0.413E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.8610030E-02 (-0.5812534E+00)
number of electron 54.0000017 magnetization 1.7506042
augmentation part 2.3810704 magnetization 0.1168144
free energy = -0.111715412825E+03 energy without entropy= -0.111704793416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2722827E-02 (-0.1173693E-01)
number of electron 54.0000016 magnetization 1.7475495
augmentation part 2.3943384 magnetization 0.2828339
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3173
0.3173
free energy = -0.111718135651E+03 energy without entropy= -0.111686827652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4713220E-03 (-0.1233027E-02)
number of electron 54.0000016 magnetization 1.7465605
augmentation part 2.3845267 magnetization 0.1898547
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7484
1.1066 0.3903
free energy = -0.111718606974E+03 energy without entropy= -0.111698524578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2709692E-02 (-0.4255593E-03)
number of electron 54.0000017 magnetization 1.7505891
augmentation part 2.3770091 magnetization 0.0828535
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8508
1.5413 0.5055 0.5055
free energy = -0.111721316666E+03 energy without entropy= -0.111715570490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1535380E-02 (-0.5492578E-03)
number of electron 54.0000016 magnetization 1.7487395
augmentation part 2.3931238 magnetization 0.2757696
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9905
2.2960 0.8580 0.4040 0.4040
free energy = -0.111719781286E+03 energy without entropy= -0.111689940406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.4569824E-03 (-0.2313703E-03)
number of electron 54.0000017 magnetization 1.7492401
augmentation part 2.3834125 magnetization 0.1633246
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9730
2.3348 0.8616 0.8616 0.4034 0.4034
free energy = -0.111719324303E+03 energy without entropy= -0.111702291433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2020208E-02 (-0.2332433E-04)
number of electron 54.0000017 magnetization 1.7497419
augmentation part 2.3839170 magnetization 0.1700496
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0458
2.3506 1.3565 1.1000 0.4036 0.4036 0.6606
free energy = -0.111721344512E+03 energy without entropy= -0.111703500202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1065386E-03 (-0.7209531E-05)
number of electron 54.0000016 magnetization 1.7496677
augmentation part 2.3847303 magnetization 0.1811712
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9730
2.3687 1.1007 1.1007 0.4027 0.4027 0.7499 0.6859
free energy = -0.111721451050E+03 energy without entropy= -0.111702226010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2616151E-04 (-0.7740077E-05)
number of electron 54.0000016 magnetization 1.7496628
augmentation part 2.3841988 magnetization 0.1748808
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9432
2.3646 1.0154 1.0154 0.8637 0.8637 0.4029 0.4029 0.6172
free energy = -0.111721477212E+03 energy without entropy= -0.111703049256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1244849E-04 (-0.9504220E-06)
number of electron 54.0000016 magnetization 1.7496627
augmentation part 2.3842090 magnetization 0.1748147
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
2.3751 1.7371 1.7371 0.9785 0.9785 0.4028 0.4028 0.6477 0.6477
free energy = -0.111721489660E+03 energy without entropy= -0.111703058465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1146449E-05 (-0.3994200E-06)
number of electron 54.0000016 magnetization 1.7496627
augmentation part 2.3842090 magnetization 0.1748147
free energy = -0.111721488514E+03 energy without entropy= -0.111703034805E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3410 2 -59.1469 3 -59.4367 4 -59.9759 5 -59.2955
6 -60.0745 7 -42.6446 8 -42.5260 9 -42.6029 10 -42.2058
11 -42.2732 12 -42.1618 13 -42.2022 14 -41.5428 15 -41.5128
16 -42.3446 17 -42.3738 18 -42.3310 19 -81.0180 20 -79.7366
21 -81.0522
E-fermi : -4.5908 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 -25.8893 1.00000
2 -25.4098 1.00000
3 -24.4853 1.00000
4 -19.4154 1.00000
5 -17.4497 1.00000
6 -17.1042 1.00000
7 -15.7642 1.00000
8 -14.7650 1.00000
9 -13.3388 1.00000
10 -12.1690 1.00000
11 -11.9557 1.00000
12 -11.4212 1.00000
13 -11.3306 1.00000
14 -11.1172 1.00000
15 -10.8503 1.00000
16 -10.7477 1.00000
17 -10.4287 1.00000
18 -10.4055 1.00000
19 -9.5825 1.00000
20 -9.0725 1.00000
21 -8.1384 1.00000
22 -7.8840 1.00000
23 -7.8238 1.00000
24 -7.4117 1.00000
25 -7.2060 1.00000
26 -6.4898 1.00000
27 -5.4377 1.00000
28 -4.6928 0.87540
29 -2.1524 -0.00000
30 -0.7058 -0.00000
31 -0.5488 -0.00000
32 -0.3236 -0.00000
33 -0.2300 -0.00000
34 -0.1165 -0.00000
35 -0.0570 -0.00000
36 0.1576 -0.00000
37 0.1853 -0.00000
38 0.2517 -0.00000
39 0.2984 -0.00000
40 0.3233 -0.00000
41 0.3781 -0.00000
42 0.3983 -0.00000
43 0.4615 -0.00000
44 0.4916 -0.00000
45 0.5085 -0.00000
46 0.5555 -0.00000
47 0.5860 -0.00000
48 0.6031 -0.00000
49 0.6368 -0.00000
50 0.6506 -0.00000
51 0.6657 -0.00000
52 0.6802 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7967 1.00000
2 -25.3187 1.00000
3 -23.5851 1.00000
4 -19.3735 1.00000
5 -17.4204 1.00000
6 -17.0840 1.00000
7 -15.4351 1.00000
8 -14.6948 1.00000
9 -13.2286 1.00000
10 -12.1189 1.00000
11 -11.8895 1.00000
12 -11.3697 1.00000
13 -11.2974 1.00000
14 -11.0780 1.00000
15 -10.8345 1.00000
16 -10.3790 1.00000
17 -10.3096 1.00000
18 -10.0896 1.00000
19 -9.1491 1.00000
20 -8.8901 1.00000
21 -7.9729 1.00000
22 -7.7750 1.00000
23 -7.7397 1.00000
24 -7.3673 1.00000
25 -7.1104 1.00000
26 -5.0284 1.00416
27 -4.4873 0.12044
28 -3.1712 -0.00000
29 -2.0900 -0.00000
30 -0.6243 -0.00000
31 -0.4589 -0.00000
32 -0.2702 -0.00000
33 -0.1745 -0.00000
34 -0.0894 -0.00000
35 0.0617 -0.00000
36 0.1350 -0.00000
37 0.1774 -0.00000
38 0.2470 -0.00000
39 0.2894 -0.00000
40 0.3271 -0.00000
41 0.3546 -0.00000
42 0.3818 -0.00000
43 0.4355 -0.00000
44 0.4533 -0.00000
45 0.4765 -0.00000
46 0.4990 -0.00000
47 0.5406 -0.00000
48 0.5440 -0.00000
49 0.5533 -0.00000
50 0.6002 -0.00000
51 0.6057 -0.00000
52 0.6510 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.732 27.537 -0.001 0.011 -0.001 -0.003 0.020 -0.002
27.537 38.435 -0.002 0.015 -0.002 -0.004 0.028 -0.003
-0.001 -0.002 4.377 0.002 -0.000 8.166 0.005 -0.000
0.011 0.015 0.002 4.378 0.002 0.005 8.167 0.004
-0.001 -0.002 -0.000 0.002 4.375 -0.000 0.004 8.163
-0.003 -0.004 8.166 0.005 -0.000 15.244 0.008 -0.001
0.020 0.028 0.005 8.167 0.004 0.008 15.247 0.008
-0.002 -0.003 -0.000 0.004 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.672 27.454 -0.008 -0.008 -0.008 -0.015 -0.015 -0.015
27.454 38.320 -0.011 -0.011 -0.011 -0.021 -0.021 -0.021
-0.008 -0.011 4.355 -0.002 -0.002 8.125 -0.003 -0.003
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.008 -0.011 -0.002 -0.002 4.354 -0.003 -0.004 8.123
-0.015 -0.021 8.125 -0.003 -0.003 15.168 -0.006 -0.006
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.008
-0.015 -0.021 -0.003 -0.004 8.123 -0.006 -0.008 15.165
total augmentation occupancy for first ion, spin component: 1
9.047 -4.500 -1.603 -1.532 -1.683 0.633 0.489 0.666
-4.500 2.539 1.127 0.946 1.181 -0.403 -0.247 -0.423
-1.603 1.127 5.063 -0.391 -0.377 -1.603 0.122 0.187
-1.532 0.946 -0.391 2.580 -0.557 0.121 -0.579 0.187
-1.683 1.181 -0.377 -0.557 4.887 0.187 0.188 -1.521
0.633 -0.403 -1.603 0.121 0.187 0.534 -0.031 -0.078
0.489 -0.247 0.122 -0.579 0.188 -0.031 0.154 -0.055
0.666 -0.423 0.187 0.187 -1.521 -0.078 -0.055 0.500
total augmentation occupancy for first ion, spin component: 2
0.567 -0.358 0.016 -0.050 0.017 -0.012 -0.017 -0.011
-0.358 0.292 0.062 0.261 0.062 -0.002 -0.010 -0.003
0.016 0.062 0.150 0.147 0.056 -0.043 -0.002 -0.004
-0.050 0.261 0.147 0.570 0.148 -0.005 -0.051 -0.004
0.017 0.062 0.056 0.148 0.149 -0.004 -0.001 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.017 -0.010 -0.002 -0.051 -0.001 -0.002 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1067.17400 1774.72308 207.15681 217.04184 -343.14569 -322.22556
Hartree 1715.06984 2182.68045 1054.35319 112.44297 -275.51230 -233.25395
E(xc) -214.37057 -213.32733 -214.24997 0.77947 -0.02253 -0.31201
Local -3348.16376 -4498.55174 -1852.89003 -321.39236 615.45882 549.75118
n-local -85.86802 -84.09248 -94.95470 -1.69015 -3.10659 -1.57840
augment 13.10229 12.11870 16.38182 0.20721 0.67996 0.31033
Kinetic 848.52547 822.64561 879.84196 -7.64031 5.68160 7.41800
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5865904 -2.8595653 -3.4167644 -0.2513392 0.0332764 0.1095893
in kB -0.4788628 -0.3817942 -0.4561885 -0.0335575 0.0044429 0.0146318
external PRESSURE = -0.4389485 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.103E+03 -.561E+02 -.801E+02 0.104E+03 0.567E+02 0.781E+02 -.520E+00 -.689E+00 0.193E+01 0.580E-02 -.296E-03 0.547E-02
-.478E+02 0.302E+02 0.795E+02 0.465E+02 -.320E+02 -.783E+02 0.114E+01 0.201E+01 -.918E+00 0.507E-02 -.809E-02 0.882E-02
-.123E+03 -.131E+03 0.144E+02 0.124E+03 0.132E+03 -.146E+02 -.436E+00 -.741E+00 -.931E-01 0.313E-02 -.752E-02 0.559E-02
0.692E+02 0.166E+03 -.843E+02 -.734E+02 -.170E+03 0.875E+02 0.413E+01 0.468E+01 -.320E+01 0.680E-02 -.114E-02 -.231E-02
-.510E+02 -.112E+03 0.106E+02 0.521E+02 0.116E+03 -.109E+02 -.109E+01 -.431E+01 0.297E+00 0.563E-02 0.130E-01 -.867E-02
0.112E+03 -.165E+03 0.310E+01 -.115E+03 0.171E+03 -.379E+01 0.289E+01 -.646E+01 0.624E+00 -.592E-03 -.986E-03 0.459E-02
-.107E+02 0.225E+02 0.722E+02 0.106E+02 -.250E+02 -.776E+02 0.213E+00 0.234E+01 0.519E+01 0.131E-02 -.978E-03 0.178E-02
-.449E+02 -.379E+02 0.448E+02 0.477E+02 0.403E+02 -.488E+02 -.297E+01 -.239E+01 0.412E+01 0.776E-03 -.133E-02 0.104E-02
-.256E+02 -.430E+02 -.497E+02 0.260E+02 0.455E+02 0.550E+02 -.442E+00 -.241E+01 -.521E+01 -.209E-03 -.166E-02 0.101E-02
-.261E+02 0.733E+02 -.221E+02 0.289E+02 -.780E+02 0.232E+02 -.287E+01 0.478E+01 -.111E+01 0.779E-03 0.380E-03 -.525E-03
0.277E+02 0.358E+01 -.705E+02 -.296E+02 -.150E+01 0.752E+02 0.190E+01 -.212E+01 -.478E+01 0.107E-02 0.724E-03 0.267E-03
0.585E+02 0.420E+02 0.271E+02 -.629E+02 -.432E+02 -.302E+02 0.446E+01 0.130E+01 0.315E+01 0.981E-03 -.290E-03 -.299E-03
-.596E+02 0.788E+01 0.876E+00 0.645E+02 -.936E+01 -.841E+00 -.488E+01 0.145E+01 -.252E-01 0.206E-02 0.146E-02 0.143E-03
0.535E+01 -.378E+02 0.533E+02 -.600E+01 0.404E+02 -.580E+02 0.609E+00 -.254E+01 0.466E+01 0.804E-04 0.185E-02 -.146E-02
0.422E+01 -.462E+02 -.456E+02 -.475E+01 0.496E+02 0.497E+02 0.491E+00 -.331E+01 -.416E+01 0.113E-02 0.216E-02 0.736E-03
0.777E+02 -.145E+02 0.784E+01 -.833E+02 0.141E+02 -.846E+01 0.564E+01 0.469E+00 0.659E+00 0.757E-03 0.340E-03 0.580E-03
0.425E+01 -.560E+02 -.553E+02 -.320E+01 0.591E+02 0.599E+02 -.111E+01 -.301E+01 -.462E+01 0.299E-03 -.446E-03 0.777E-04
-.215E+01 -.529E+02 0.527E+02 0.424E+01 0.555E+02 -.572E+02 -.213E+01 -.257E+01 0.450E+01 -.494E-03 -.182E-04 0.131E-02
-.160E+03 0.128E+03 0.646E+02 0.185E+03 -.138E+03 -.859E+02 -.257E+02 0.946E+01 0.214E+02 0.450E-02 0.125E-01 -.167E-02
0.130E+03 0.163E+03 -.138E+02 -.153E+03 -.199E+03 0.170E+02 0.229E+02 0.354E+02 -.316E+01 0.152E-02 -.197E-02 0.115E-02
0.144E+03 0.557E+02 -.277E+02 -.161E+03 -.843E+02 0.289E+02 0.176E+02 0.287E+02 -.131E+01 0.245E-02 0.941E-02 0.146E-01
-----------------------------------------------------------------------------------------------
-.200E+02 -.600E+02 -.180E+02 -.284E-13 -.114E-12 -.107E-13 0.199E+02 0.600E+02 0.180E+02 0.428E-01 0.172E-01 0.322E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77497 10.19227 10.69978 -0.083351 -0.102741 -0.043723
6.80813 10.97019 9.34932 -0.122237 0.183454 0.272830
7.52078 12.08825 9.55052 0.227332 -0.097637 -0.222687
5.00793 7.65549 11.28024 -0.061723 -0.088057 0.000339
24.51884 10.17513 9.69550 0.020900 -0.072362 0.005585
3.63804 11.89365 10.49022 0.011504 -0.137345 -0.062709
6.76742 10.52447 8.35617 0.049808 -0.131565 -0.258965
8.10070 12.56135 8.74367 -0.146941 -0.047688 0.148810
7.59884 12.54849 10.53769 -0.021732 0.074605 0.044049
5.56735 6.73350 11.49582 0.007277 0.047632 0.013777
4.64259 8.09226 12.22782 0.081319 -0.047196 -0.090295
4.13310 7.40374 10.65673 0.079863 0.067910 0.002384
25.59340 9.85690 9.70167 0.032954 -0.031051 0.010539
24.39631 10.71204 8.72941 -0.037061 0.046181 -0.024363
24.42096 10.87091 10.55825 -0.032261 0.015699 -0.000472
2.54983 11.80329 10.36498 0.024431 0.070240 0.040398
3.86222 12.47986 11.39512 -0.062088 0.068571 -0.020262
4.06438 12.39688 9.60527 -0.035771 0.046070 0.075589
5.88190 8.55117 10.57325 -0.084165 0.061879 0.141711
23.76959 9.04397 9.79776 0.018203 0.028223 0.008812
4.15623 10.56228 10.61179 0.133739 0.045178 -0.041345
-----------------------------------------------------------------------------------
total drift: -0.001287 0.006088 -0.001078
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7214885139 eV
energy without entropy= -111.7030348051 energy(sigma->0) = -111.71533728
d Force =-0.2473765E-02[-0.862E-02, 0.367E-02] d Energy =-0.2544090E-02 0.703E-04
d Force = 0.5203944E+01[ 0.535E+01, 0.505E+01] d Ewald = 0.5204332E+01-0.388E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6434493E-04 (-0.2855931E+00)
number of electron 54.0000012 magnetization 1.7461634
augmentation part 2.3879988 magnetization 0.2201271
free energy = -0.111721425315E+03 energy without entropy= -0.111697518659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4513704E-03 (-0.6151227E-02)
number of electron 54.0000013 magnetization 1.7483751
augmentation part 2.3791608 magnetization 0.0949409
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3099
0.3099
free energy = -0.111720973945E+03 energy without entropy= -0.111716394087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1563450E-02 (-0.6758041E-03)
number of electron 54.0000012 magnetization 1.7508822
augmentation part 2.3839883 magnetization 0.1367440
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
0.6964 0.5703
free energy = -0.111722537395E+03 energy without entropy= -0.111708910187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2437314E-02 (-0.5060770E-03)
number of electron 54.0000012 magnetization 1.7479998
augmentation part 2.3976632 magnetization 0.3195805
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6607
1.2347 0.3737 0.3737
free energy = -0.111724974708E+03 energy without entropy= -0.111691441264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4275003E-02 (-0.3288343E-03)
number of electron 54.0000012 magnetization 1.7483857
augmentation part 2.3838168 magnetization 0.1556093
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8855
2.0072 0.8128 0.3610 0.3610
free energy = -0.111720699705E+03 energy without entropy= -0.111704927864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3659247E-02 (-0.1271897E-03)
number of electron 54.0000012 magnetization 1.7484925
augmentation part 2.3853026 magnetization 0.1683948
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9603
1.9177 1.3869 0.7725 0.3623 0.3623
free energy = -0.111724358952E+03 energy without entropy= -0.111706865768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6360767E-04 (-0.2599909E-04)
number of electron 54.0000012 magnetization 1.7481604
augmentation part 2.3864270 magnetization 0.1790566
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0761
2.0401 2.0401 0.3613 0.3613 0.9448 0.7087
free energy = -0.111724422559E+03 energy without entropy= -0.111705479309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2385490E-04 (-0.2734642E-04)
number of electron 54.0000012 magnetization 1.7483790
augmentation part 2.3852496 magnetization 0.1666650
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9889
2.2029 1.2595 1.2595 0.3609 0.3609 0.8299 0.6491
free energy = -0.111724446414E+03 energy without entropy= -0.111707215374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9590587E-04 (-0.2566326E-04)
number of electron 54.0000012 magnetization 1.7484142
augmentation part 2.3860053 magnetization 0.1757132
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0711
2.2804 1.6091 1.6091 0.3609 0.3609 0.8454 0.8454 0.6575
free energy = -0.111724542320E+03 energy without entropy= -0.111706106836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6066377E-04 (-0.1857375E-04)
number of electron 54.0000012 magnetization 1.7483633
augmentation part 2.3862074 magnetization 0.1778234
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1815
2.1928 2.1928 2.3298 0.3609 0.3609 0.9341 0.9341 0.6642 0.6642
free energy = -0.111724602984E+03 energy without entropy= -0.111705902629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4522531E-04 (-0.3060057E-04)
number of electron 54.0000012 magnetization 1.7483655
augmentation part 2.3859112 magnetization 0.1743039
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.3466 2.3466 2.3713 1.0718 1.0718 0.3609 0.3609 0.7963 0.6934 0.6465
free energy = -0.111724557759E+03 energy without entropy= -0.111706300487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5046573E-04 (-0.1103709E-04)
number of electron 54.0000012 magnetization 1.7483470
augmentation part 2.3859260 magnetization 0.1747799
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
2.3864 2.3864 2.4529 1.3623 1.3623 0.3609 0.3609 0.8276 0.8276 0.6641
0.6310
free energy = -0.111724608224E+03 energy without entropy= -0.111706271577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6491880E-04 (-0.1747945E-05)
number of electron 54.0000012 magnetization 1.7483360
augmentation part 2.3859904 magnetization 0.1755027
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2169
2.3805 2.3805 2.4885 1.6366 1.2533 0.3609 0.3609 0.8671 0.8671 0.6938
0.6938 0.6193
free energy = -0.111724673143E+03 energy without entropy= -0.111706255083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2697126E-04 (-0.1991968E-06)
number of electron 54.0000012 magnetization 1.7483308
augmentation part 2.3860082 magnetization 0.1755167
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
2.3802 2.3802 2.5022 1.5857 1.5857 0.3609 0.3609 0.9947 0.9947 0.7448
0.7448 0.6258 0.6444
free energy = -0.111724700114E+03 energy without entropy= -0.111706281321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7376144E-05 (-0.5754723E-07)
number of electron 54.0000012 magnetization 1.7483308
augmentation part 2.3860082 magnetization 0.1755167
free energy = -0.111724707490E+03 energy without entropy= -0.111706281546E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3513 2 -59.1628 3 -59.4472 4 -59.9737 5 -59.2877
6 -60.0716 7 -42.6100 8 -42.5704 9 -42.5814 10 -42.2341
11 -42.2961 12 -42.1856 13 -42.1906 14 -41.5400 15 -41.4680
16 -42.3444 17 -42.3744 18 -42.3380 19 -81.0244 20 -79.7228
21 -81.0694
E-fermi : -4.5817 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 -25.9138 1.00000
2 -25.4306 1.00000
3 -24.4865 1.00000
4 -19.4295 1.00000
5 -17.4616 1.00000
6 -17.1205 1.00000
7 -15.7417 1.00000
8 -14.7718 1.00000
9 -13.3512 1.00000
10 -12.1789 1.00000
11 -11.9757 1.00000
12 -11.4378 1.00000
13 -11.3465 1.00000
14 -11.1353 1.00000
15 -10.8696 1.00000
16 -10.7466 1.00000
17 -10.4326 1.00000
18 -10.3861 1.00000
19 -9.5733 1.00000
20 -9.0778 1.00000
21 -8.1457 1.00000
22 -7.8897 1.00000
23 -7.8271 1.00000
24 -7.4334 1.00000
25 -7.2212 1.00000
26 -6.4737 1.00000
27 -5.4195 1.00000
28 -4.6832 0.87415
29 -2.1621 -0.00000
30 -0.7149 -0.00000
31 -0.5695 -0.00000
32 -0.3312 -0.00000
33 -0.2462 -0.00000
34 -0.1257 -0.00000
35 -0.0838 -0.00000
36 0.1369 -0.00000
37 0.1640 -0.00000
38 0.2188 -0.00000
39 0.2772 -0.00000
40 0.3060 -0.00000
41 0.3391 -0.00000
42 0.3632 -0.00000
43 0.4122 -0.00000
44 0.4557 -0.00000
45 0.4715 -0.00000
46 0.5179 -0.00000
47 0.5476 -0.00000
48 0.5714 -0.00000
49 0.5780 -0.00000
50 0.6191 -0.00000
51 0.6255 -0.00000
52 0.6509 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8217 1.00000
2 -25.3403 1.00000
3 -23.5904 1.00000
4 -19.3881 1.00000
5 -17.4325 1.00000
6 -17.1003 1.00000
7 -15.4132 1.00000
8 -14.7012 1.00000
9 -13.2422 1.00000
10 -12.1289 1.00000
11 -11.9093 1.00000
12 -11.3899 1.00000
13 -11.3094 1.00000
14 -11.0966 1.00000
15 -10.8540 1.00000
16 -10.3811 1.00000
17 -10.2900 1.00000
18 -10.0901 1.00000
19 -9.1409 1.00000
20 -8.9002 1.00000
21 -7.9789 1.00000
22 -7.7835 1.00000
23 -7.7429 1.00000
24 -7.3895 1.00000
25 -7.1253 1.00000
26 -5.0128 1.00469
27 -4.4785 0.12116
28 -3.1603 -0.00000
29 -2.0992 -0.00000
30 -0.6107 -0.00000
31 -0.4556 -0.00000
32 -0.2627 -0.00000
33 -0.1513 -0.00000
34 -0.0720 -0.00000
35 0.0907 -0.00000
36 0.1744 -0.00000
37 0.2351 -0.00000
38 0.2798 -0.00000
39 0.3141 -0.00000
40 0.3468 -0.00000
41 0.3952 -0.00000
42 0.4231 -0.00000
43 0.4716 -0.00000
44 0.4801 -0.00000
45 0.5014 -0.00000
46 0.5487 -0.00000
47 0.5824 -0.00000
48 0.5922 -0.00000
49 0.5978 -0.00000
50 0.6382 -0.00000
51 0.6505 -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
19.734 27.539 -0.001 0.011 -0.001 -0.003 0.020 -0.002
27.539 38.438 -0.002 0.015 -0.001 -0.004 0.027 -0.003
-0.001 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.168 0.004
-0.001 -0.001 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.003 -0.004 8.166 0.005 -0.000 15.245 0.008 -0.001
0.020 0.027 0.005 8.168 0.004 0.008 15.248 0.008
-0.002 -0.003 -0.000 0.004 8.164 -0.001 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.008 -0.008 -0.008 -0.015 -0.015 -0.015
27.456 38.323 -0.011 -0.011 -0.011 -0.021 -0.021 -0.021
-0.008 -0.011 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.110 -0.005
-0.008 -0.011 -0.002 -0.002 4.354 -0.004 -0.005 8.124
-0.015 -0.021 8.125 -0.003 -0.004 15.169 -0.006 -0.006
-0.015 -0.021 -0.003 8.110 -0.005 -0.006 15.140 -0.008
-0.015 -0.021 -0.004 -0.005 8.124 -0.006 -0.008 15.166
total augmentation occupancy for first ion, spin component: 1
9.085 -4.522 -1.596 -1.514 -1.700 0.630 0.481 0.673
-4.522 2.551 1.123 0.934 1.191 -0.402 -0.242 -0.427
-1.596 1.123 5.088 -0.423 -0.375 -1.612 0.133 0.187
-1.514 0.934 -0.423 2.586 -0.560 0.133 -0.581 0.189
-1.700 1.191 -0.375 -0.560 4.907 0.186 0.189 -1.529
0.630 -0.402 -1.612 0.133 0.186 0.538 -0.035 -0.078
0.481 -0.242 0.133 -0.581 0.189 -0.035 0.155 -0.056
0.673 -0.427 0.187 0.189 -1.529 -0.078 -0.056 0.503
total augmentation occupancy for first ion, spin component: 2
0.567 -0.359 0.016 -0.050 0.016 -0.012 -0.018 -0.011
-0.359 0.293 0.062 0.260 0.063 -0.001 -0.009 -0.003
0.016 0.062 0.150 0.147 0.057 -0.043 -0.002 -0.004
-0.050 0.260 0.147 0.565 0.149 -0.005 -0.051 -0.004
0.016 0.063 0.057 0.149 0.150 -0.004 -0.001 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.051 -0.001 -0.002 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.05959 1774.83437 208.84056 218.64836 -347.82459 -321.34855
Hartree 1716.10005 2182.87679 1056.41683 113.55044 -277.73938 -232.68060
E(xc) -214.41344 -213.37231 -214.29196 0.77794 -0.02578 -0.31095
Local -3350.86903 -4498.90806 -1856.74535 -324.06881 621.89442 548.45056
n-local -85.90325 -84.16388 -95.02970 -1.67029 -3.19468 -1.55157
augment 13.10192 12.13220 16.38833 0.20173 0.70616 0.28339
Kinetic 848.68058 822.91555 880.12119 -7.58214 6.13365 7.17258
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2994372 -2.7411877 -3.3559501 -0.1427719 -0.0502038 0.0148476
in kB -0.4405236 -0.3659891 -0.4480689 -0.0190622 -0.0067030 0.0019824
external PRESSURE = -0.4181939 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.104E+03 -.554E+02 -.783E+02 0.105E+03 0.560E+02 0.764E+02 -.444E+00 -.761E+00 0.188E+01 0.254E-04 -.118E-03 -.502E-03
-.470E+02 0.299E+02 0.807E+02 0.457E+02 -.318E+02 -.796E+02 0.126E+01 0.193E+01 -.979E+00 -.246E-03 0.317E-03 -.468E-03
-.124E+03 -.130E+03 0.136E+02 0.125E+03 0.131E+03 -.137E+02 -.559E+00 -.652E+00 -.116E-01 -.229E-03 0.323E-03 -.491E-03
0.701E+02 0.166E+03 -.844E+02 -.744E+02 -.170E+03 0.876E+02 0.422E+01 0.470E+01 -.320E+01 -.107E-03 0.322E-03 -.235E-03
-.517E+02 -.112E+03 0.105E+02 0.529E+02 0.116E+03 -.108E+02 -.113E+01 -.426E+01 0.269E+00 -.114E-03 -.457E-03 -.706E-04
0.112E+03 -.165E+03 0.283E+01 -.115E+03 0.171E+03 -.352E+01 0.284E+01 -.644E+01 0.637E+00 -.200E-03 0.604E-03 -.336E-03
-.107E+02 0.219E+02 0.722E+02 0.105E+02 -.242E+02 -.775E+02 0.191E+00 0.226E+01 0.514E+01 -.103E-03 0.927E-04 -.440E-04
-.443E+02 -.391E+02 0.447E+02 0.471E+02 0.416E+02 -.488E+02 -.292E+01 -.254E+01 0.414E+01 -.114E-03 0.799E-04 -.534E-04
-.257E+02 -.425E+02 -.500E+02 0.261E+02 0.449E+02 0.552E+02 -.437E+00 -.235E+01 -.520E+01 -.265E-05 0.483E-04 -.145E-03
-.256E+02 0.735E+02 -.228E+02 0.284E+02 -.783E+02 0.240E+02 -.285E+01 0.481E+01 -.118E+01 -.470E-04 0.974E-05 0.101E-04
0.278E+02 0.298E+01 -.707E+02 -.297E+02 -.815E+00 0.755E+02 0.190E+01 -.220E+01 -.480E+01 -.548E-04 0.214E-04 -.356E-05
0.588E+02 0.417E+02 0.274E+02 -.632E+02 -.429E+02 -.306E+02 0.448E+01 0.125E+01 0.319E+01 -.432E-04 0.600E-04 -.490E-04
-.596E+02 0.798E+01 0.986E+00 0.645E+02 -.946E+01 -.960E+00 -.488E+01 0.146E+01 -.134E-01 -.965E-04 -.642E-04 -.192E-05
0.537E+01 -.378E+02 0.532E+02 -.601E+01 0.404E+02 -.579E+02 0.614E+00 -.254E+01 0.464E+01 0.720E-05 -.122E-03 0.122E-03
0.427E+01 -.463E+02 -.454E+02 -.478E+01 0.496E+02 0.495E+02 0.501E+00 -.331E+01 -.413E+01 -.177E-04 -.844E-04 -.391E-04
0.777E+02 -.150E+02 0.757E+01 -.834E+02 0.147E+02 -.819E+01 0.566E+01 0.399E+00 0.635E+00 0.446E-04 0.179E-04 -.257E-04
0.431E+01 -.561E+02 -.553E+02 -.323E+01 0.592E+02 0.600E+02 -.110E+01 -.303E+01 -.462E+01 -.428E-04 0.396E-05 -.732E-04
-.206E+01 -.530E+02 0.528E+02 0.417E+01 0.557E+02 -.572E+02 -.213E+01 -.259E+01 0.451E+01 0.408E-04 0.744E-05 -.868E-04
-.162E+03 0.129E+03 0.639E+02 0.187E+03 -.139E+03 -.848E+02 -.259E+02 0.977E+01 0.211E+02 -.430E-03 0.224E-03 -.684E-03
0.131E+03 0.163E+03 -.140E+02 -.154E+03 -.199E+03 0.172E+02 0.231E+02 0.354E+02 -.318E+01 0.359E-03 0.220E-04 -.235E-03
0.145E+03 0.562E+02 -.270E+02 -.162E+03 -.849E+02 0.283E+02 0.177E+02 0.288E+02 -.131E+01 -.201E-03 -.641E-04 -.545E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.601E+02 -.175E+02 0.000E+00 -.711E-13 -.568E-13 0.201E+02 0.601E+02 0.175E+02 -.157E-02 0.124E-02 -.396E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77918 10.18471 10.69109 -0.069171 -0.112089 0.018579
6.80286 10.97483 9.34375 -0.058041 0.052221 0.061494
7.52090 12.08736 9.55183 0.124648 -0.011783 -0.035455
5.00364 7.65635 11.28423 -0.034180 -0.016385 -0.020617
24.51948 10.17443 9.69661 0.020336 0.016943 0.035361
3.64657 11.88355 10.48785 -0.035790 -0.073100 -0.056152
6.76415 10.53671 8.34157 0.024545 -0.062513 -0.113799
8.08542 12.58126 8.75132 -0.068095 -0.051986 0.056732
7.59911 12.53888 10.54553 -0.015974 0.039680 -0.011446
5.55438 6.73409 11.51021 0.034478 -0.011321 0.003487
4.64164 8.10389 12.22471 0.028018 -0.034166 -0.010671
4.13149 7.41371 10.65694 0.031460 0.025098 -0.012686
25.59378 9.85458 9.70042 0.028577 -0.020419 0.012016
24.39597 10.71242 8.73052 -0.025657 0.031542 -0.025315
24.41983 10.87399 10.55842 -0.009951 -0.015930 -0.030689
2.55742 11.80440 10.36665 0.012006 0.021361 0.020566
3.86927 12.47155 11.39106 -0.021080 0.063552 0.011901
4.07180 12.38728 9.60430 -0.017754 0.062080 0.039362
5.88660 8.54310 10.57833 -0.028482 0.087325 0.080854
23.76860 9.04639 9.79910 -0.009563 -0.023381 0.005647
4.16143 10.55261 10.60653 0.089670 0.033269 -0.029168
-----------------------------------------------------------------------------------
total drift: -0.004711 0.001431 0.004944
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7247074904 eV
energy without entropy= -111.7062815460 energy(sigma->0) = -111.71856551
d Force = 0.2972408E-02[-0.100E-03, 0.605E-02] d Energy = 0.3218977E-02-0.247E-03
d Force =-0.3680540E+01[-0.361E+01,-0.375E+01] d Ewald =-0.3680677E+01 0.138E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1158360E-02 (-0.1483558E-01)
number of electron 54.0000014 magnetization 1.7483400
augmentation part 2.3862513 magnetization 0.1753508
free energy = -0.111725858474E+03 energy without entropy= -0.111707423892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2018855E-03 (-0.3237919E-03)
number of electron 54.0000014 magnetization 1.7478164
augmentation part 2.3868033 magnetization 0.1835910
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6734
0.6734
free energy = -0.111726060360E+03 energy without entropy= -0.111706534361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1038868E-03 (-0.2192207E-04)
number of electron 54.0000014 magnetization 1.7479412
augmentation part 2.3853575 magnetization 0.1692513
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7179
1.1003 0.3354
free energy = -0.111725956473E+03 energy without entropy= -0.111708493480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3883353E-04 (-0.8382106E-05)
number of electron 54.0000014 magnetization 1.7483776
augmentation part 2.3856510 magnetization 0.1697636
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9303
1.5340 0.6482 0.6088
free energy = -0.111725995306E+03 energy without entropy= -0.111708233056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5537973E-04 (-0.1418085E-04)
number of electron 54.0000014 magnetization 1.7479138
augmentation part 2.3882098 magnetization 0.1991304
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9521
2.1239 0.9136 0.3853 0.3853
free energy = -0.111726050686E+03 energy without entropy= -0.111704710560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1511466E-03 (-0.8072926E-05)
number of electron 54.0000014 magnetization 1.7478917
augmentation part 2.3863281 magnetization 0.1760339
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
2.3179 0.8283 0.8283 0.3862 0.3862
free energy = -0.111725899540E+03 energy without entropy= -0.111707340168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 7) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1352893E-03 (-0.1264110E-05)
number of electron 54.0000014 magnetization 1.7478906
augmentation part 2.3861752 magnetization 0.1743893
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9425
2.3353 0.9535 0.9535 0.3853 0.3853 0.6423
free energy = -0.111726034829E+03 energy without entropy= -0.111707667507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1348562E-04 (-0.2572010E-06)
number of electron 54.0000014 magnetization 1.7478875
augmentation part 2.3862432 magnetization 0.1756278
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8196
2.3300 0.9294 0.9294 0.6345 0.3850 0.3850 0.1441
free energy = -0.111726048315E+03 energy without entropy= -0.111707526001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4126646E-06 (-0.2419220E-07)
number of electron 54.0000014 magnetization 1.7478875
augmentation part 2.3862432 magnetization 0.1756278
free energy = -0.111726048727E+03 energy without entropy= -0.111707525940E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3484 2 -59.1608 3 -59.4408 4 -59.9816 5 -59.2849
6 -60.0755 7 -42.5935 8 -42.5819 9 -42.5784 10 -42.2318
11 -42.2997 12 -42.1963 13 -42.1851 14 -41.5346 15 -41.4762
16 -42.3534 17 -42.3593 18 -42.3377 19 -81.0345 20 -79.7181
21 -81.0726
E-fermi : -4.5790 XC(G=0): -0.2831 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9232 1.00000
2 -25.4394 1.00000
3 -24.4742 1.00000
4 -19.4214 1.00000
5 -17.4685 1.00000
6 -17.1265 1.00000
7 -15.7413 1.00000
8 -14.7677 1.00000
9 -13.3525 1.00000
10 -12.1877 1.00000
11 -11.9738 1.00000
12 -11.4380 1.00000
13 -11.3508 1.00000
14 -11.1390 1.00000
15 -10.8756 1.00000
16 -10.7399 1.00000
17 -10.4259 1.00000
18 -10.3838 1.00000
19 -9.5672 1.00000
20 -9.0780 1.00000
21 -8.1510 1.00000
22 -7.8957 1.00000
23 -7.8279 1.00000
24 -7.4286 1.00000
25 -7.2282 1.00000
26 -6.4721 1.00000
27 -5.4178 1.00000
28 -4.6803 0.87386
29 -2.1588 -0.00000
30 -0.7189 -0.00000
31 -0.5738 -0.00000
32 -0.3401 -0.00000
33 -0.2486 -0.00000
34 -0.1278 -0.00000
35 -0.0846 -0.00000
36 0.1255 -0.00000
37 0.1552 -0.00000
38 0.2105 -0.00000
39 0.2637 -0.00000
40 0.2907 -0.00000
41 0.3212 -0.00000
42 0.3511 -0.00000
43 0.4064 -0.00000
44 0.4458 -0.00000
45 0.4558 -0.00000
46 0.5104 -0.00000
47 0.5367 -0.00000
48 0.5561 -0.00000
49 0.5715 -0.00000
50 0.5981 -0.00000
51 0.6241 -0.00000
52 0.6368 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8314 1.00000
2 -25.3493 1.00000
3 -23.5775 1.00000
4 -19.3801 1.00000
5 -17.4394 1.00000
6 -17.1063 1.00000
7 -15.4134 1.00000
8 -14.6970 1.00000
9 -13.2444 1.00000
10 -12.1379 1.00000
11 -11.9076 1.00000
12 -11.3902 1.00000
13 -11.3128 1.00000
14 -11.1007 1.00000
15 -10.8601 1.00000
16 -10.3742 1.00000
17 -10.2882 1.00000
18 -10.0848 1.00000
19 -9.1351 1.00000
20 -8.8995 1.00000
21 -7.9860 1.00000
22 -7.7891 1.00000
23 -7.7430 1.00000
24 -7.3857 1.00000
25 -7.1322 1.00000
26 -5.0108 1.00462
27 -4.4759 0.12152
28 -3.1574 -0.00000
29 -2.0957 -0.00000
30 -0.6103 -0.00000
31 -0.4617 -0.00000
32 -0.2559 -0.00000
33 -0.1496 -0.00000
34 -0.0651 -0.00000
35 0.0862 -0.00000
36 0.1812 -0.00000
37 0.2320 -0.00000
38 0.2803 -0.00000
39 0.3196 -0.00000
40 0.3548 -0.00000
41 0.4097 -0.00000
42 0.4258 -0.00000
43 0.4790 -0.00000
44 0.4936 -0.00000
45 0.5098 -0.00000
46 0.5597 -0.00000
47 0.5925 -0.00000
48 0.6029 -0.00000
49 0.6044 -0.00000
50 0.6450 -0.00000
51 0.6591 -0.00000
52 0.6904 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.539 -0.002 0.011 -0.001 -0.003 0.020 -0.002
27.539 38.438 -0.002 0.015 -0.002 -0.004 0.027 -0.003
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.168 0.004
-0.001 -0.002 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.003 -0.004 8.166 0.005 -0.000 15.245 0.008 -0.001
0.020 0.027 0.005 8.168 0.004 0.008 15.248 0.008
-0.002 -0.003 -0.000 0.004 8.164 -0.001 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.008 -0.015 -0.015 -0.015
27.457 38.323 -0.011 -0.011 -0.011 -0.021 -0.021 -0.021
-0.008 -0.011 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.347 -0.002 -0.003 8.110 -0.005
-0.008 -0.011 -0.002 -0.002 4.354 -0.004 -0.005 8.124
-0.015 -0.021 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.110 -0.005 -0.006 15.140 -0.008
-0.015 -0.021 -0.004 -0.005 8.124 -0.007 -0.008 15.167
total augmentation occupancy for first ion, spin component: 1
9.125 -4.546 -1.620 -1.518 -1.710 0.640 0.483 0.677
-4.546 2.565 1.137 0.937 1.197 -0.407 -0.243 -0.430
-1.620 1.137 5.120 -0.416 -0.385 -1.624 0.131 0.191
-1.518 0.937 -0.416 2.586 -0.555 0.131 -0.582 0.187
-1.710 1.197 -0.385 -0.555 4.920 0.190 0.188 -1.534
0.640 -0.407 -1.624 0.131 0.190 0.542 -0.034 -0.080
0.483 -0.243 0.131 -0.582 0.188 -0.034 0.155 -0.055
0.677 -0.430 0.191 0.187 -1.534 -0.080 -0.055 0.505
total augmentation occupancy for first ion, spin component: 2
0.567 -0.359 0.016 -0.050 0.016 -0.012 -0.018 -0.011
-0.359 0.293 0.062 0.260 0.063 -0.001 -0.009 -0.003
0.016 0.062 0.151 0.147 0.057 -0.043 -0.002 -0.004
-0.050 0.260 0.147 0.564 0.149 -0.005 -0.051 -0.004
0.016 0.063 0.057 0.149 0.150 -0.004 -0.001 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.051 -0.001 -0.002 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.27213 1775.32250 207.90475 217.81555 -347.40435 -321.22199
Hartree 1716.21299 2182.95334 1055.95845 113.26679 -277.49192 -232.63133
E(xc) -214.41164 -213.37268 -214.29023 0.77703 -0.02469 -0.31222
Local -3351.16326 -4499.45406 -1855.43073 -323.01664 621.21117 548.28848
n-local -85.90302 -84.09800 -95.04258 -1.68043 -3.19260 -1.52312
augment 13.10763 12.13319 16.39526 0.20446 0.70790 0.27686
Kinetic 848.66225 822.85406 880.12401 -7.54398 6.13724 7.12315
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2787704 -2.7174939 -3.4369215 -0.1772125 -0.0572584 -0.0001582
in kB -0.4377643 -0.3628256 -0.4588798 -0.0236605 -0.0076448 -0.0000211
external PRESSURE = -0.4198232 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.104E+03 -.558E+02 -.785E+02 0.105E+03 0.564E+02 0.767E+02 -.405E+00 -.659E+00 0.188E+01 -.784E-03 -.232E-02 0.192E-03
-.470E+02 0.298E+02 0.804E+02 0.456E+02 -.317E+02 -.794E+02 0.127E+01 0.191E+01 -.101E+01 0.656E-03 -.146E-02 0.896E-03
-.124E+03 -.130E+03 0.137E+02 0.125E+03 0.131E+03 -.137E+02 -.582E+00 -.675E+00 0.642E-02 0.169E-02 -.183E-03 -.301E-03
0.699E+02 0.166E+03 -.842E+02 -.742E+02 -.170E+03 0.874E+02 0.423E+01 0.471E+01 -.319E+01 -.850E-03 -.241E-02 -.194E-03
-.516E+02 -.112E+03 0.106E+02 0.527E+02 0.116E+03 -.108E+02 -.113E+01 -.427E+01 0.248E+00 -.676E-03 -.101E-02 0.266E-02
0.113E+03 -.165E+03 0.293E+01 -.115E+03 0.171E+03 -.360E+01 0.288E+01 -.643E+01 0.668E+00 -.221E-02 -.838E-03 -.122E-03
-.108E+02 0.220E+02 0.721E+02 0.106E+02 -.243E+02 -.773E+02 0.187E+00 0.226E+01 0.512E+01 0.588E-04 -.517E-03 -.212E-03
-.444E+02 -.389E+02 0.448E+02 0.473E+02 0.415E+02 -.490E+02 -.294E+01 -.254E+01 0.417E+01 0.228E-03 -.621E-04 0.491E-04
-.256E+02 -.426E+02 -.499E+02 0.260E+02 0.450E+02 0.551E+02 -.426E+00 -.236E+01 -.519E+01 0.181E-03 -.332E-04 -.159E-04
-.257E+02 0.734E+02 -.226E+02 0.286E+02 -.782E+02 0.238E+02 -.285E+01 0.480E+01 -.117E+01 -.186E-03 -.206E-03 -.819E-04
0.278E+02 0.312E+01 -.707E+02 -.297E+02 -.967E+00 0.755E+02 0.189E+01 -.219E+01 -.480E+01 -.182E-03 -.394E-03 -.303E-04
0.588E+02 0.418E+02 0.274E+02 -.632E+02 -.430E+02 -.306E+02 0.449E+01 0.126E+01 0.319E+01 -.466E-04 -.318E-03 0.416E-05
-.596E+02 0.798E+01 0.972E+00 0.645E+02 -.945E+01 -.949E+00 -.487E+01 0.146E+01 -.147E-01 -.139E-03 -.657E-04 0.161E-03
0.539E+01 -.378E+02 0.532E+02 -.602E+01 0.404E+02 -.579E+02 0.614E+00 -.254E+01 0.464E+01 0.347E-04 -.275E-04 0.250E-03
0.428E+01 -.463E+02 -.455E+02 -.480E+01 0.496E+02 0.496E+02 0.502E+00 -.332E+01 -.415E+01 -.115E-03 -.173E-03 0.668E-04
0.778E+02 -.150E+02 0.758E+01 -.834E+02 0.146E+02 -.820E+01 0.567E+01 0.405E+00 0.635E+00 -.219E-03 -.133E-03 0.185E-05
0.432E+01 -.561E+02 -.553E+02 -.326E+01 0.591E+02 0.598E+02 -.109E+01 -.302E+01 -.460E+01 -.383E-03 -.819E-05 0.524E-04
-.209E+01 -.531E+02 0.527E+02 0.420E+01 0.557E+02 -.572E+02 -.213E+01 -.260E+01 0.450E+01 -.455E-03 -.183E-04 -.289E-04
-.161E+03 0.129E+03 0.638E+02 0.187E+03 -.139E+03 -.848E+02 -.258E+02 0.975E+01 0.211E+02 -.153E-02 0.171E-03 -.136E-04
0.131E+03 0.163E+03 -.139E+02 -.154E+03 -.199E+03 0.171E+02 0.230E+02 0.354E+02 -.315E+01 0.423E-03 -.733E-03 0.936E-03
0.145E+03 0.559E+02 -.271E+02 -.162E+03 -.846E+02 0.284E+02 0.176E+02 0.287E+02 -.131E+01 -.134E-02 -.117E-02 0.903E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.601E+02 -.175E+02 0.142E-12 0.426E-13 -.142E-13 0.201E+02 0.601E+02 0.175E+02 -.585E-02 -.119E-01 0.517E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77750 10.18476 10.69299 -0.035377 -0.038556 0.003633
6.80314 10.97459 9.34559 -0.052200 0.048847 0.028380
7.52244 12.08739 9.55114 0.075151 -0.065189 0.001432
5.00404 7.65598 11.28320 -0.003987 -0.031804 0.000264
24.51961 10.17478 9.69684 0.016420 -0.020372 -0.002521
3.64449 11.88457 10.48760 0.010378 -0.033051 -0.004660
6.76509 10.53358 8.34295 0.027733 -0.043957 -0.068404
8.08750 12.57679 8.75056 -0.041219 -0.023411 0.021566
7.59886 12.54122 10.54389 -0.010283 0.042392 -0.012592
5.55730 6.73384 11.50749 0.021457 0.010829 -0.001310
4.64217 8.10123 12.22518 0.031009 -0.036235 -0.019786
4.13219 7.41211 10.65674 0.023480 0.027601 -0.023030
25.59406 9.85477 9.70081 0.021483 -0.018410 0.008888
24.39571 10.71274 8.72999 -0.022279 0.021977 -0.005150
24.41992 10.87320 10.55800 -0.016618 0.004282 -0.007925
2.55611 11.80446 10.36659 -0.008017 0.018918 0.018128
3.86765 12.47394 11.39199 -0.038371 0.035432 -0.029944
4.07015 12.38990 9.60498 -0.021646 0.053704 0.038419
5.88534 8.54574 10.57837 -0.039861 0.015100 0.083727
23.76867 9.04564 9.79892 0.005121 0.001135 0.004714
4.16155 10.55488 10.60717 0.057625 0.030771 -0.033829
-----------------------------------------------------------------------------------
total drift: -0.005827 -0.001118 0.001436
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7260487272 eV
energy without entropy= -111.7075259405 energy(sigma->0) = -111.71987446
d Force = 0.1349835E-02[ 0.990E-03, 0.171E-02] d Energy = 0.1341237E-02 0.860E-05
d Force = 0.2351305E+00[ 0.238E+00, 0.232E+00] d Ewald = 0.2351303E+00 0.213E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001341 1 .order -0.001350 -0.001710 -0.000990
(g-gl).g = 0.597E-02 g.g = 0.652E-02 gl.gl = 0.145E-01
g(Force) = 0.652E-02 g(Stress)= 0.000E+00 ortho = 0.180E-03
gamma = 0.41225
trial = 0.25919
opt step = 0.61512 (harmonic = 0.61512) maximal distance =0.00692895
next E = -111.726737 (d E = -0.00203)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2848964E-03 (-0.2798100E-01)
number of electron 54.0000017 magnetization 1.7479056
augmentation part 2.3865133 magnetization 0.1753429
free energy = -0.111726333211E+03 energy without entropy= -0.111707805764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3809173E-03 (-0.6097116E-03)
number of electron 54.0000017 magnetization 1.7471457
augmentation part 2.3873870 magnetization 0.1876027
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6427
0.6427
free energy = -0.111726714128E+03 energy without entropy= -0.111706577904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1899448E-03 (-0.4275171E-04)
number of electron 54.0000017 magnetization 1.7472885
augmentation part 2.3853073 magnetization 0.1669710
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7166
1.1014 0.3318
free energy = -0.111726524184E+03 energy without entropy= -0.111709342584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6592187E-04 (-0.1590148E-04)
number of electron 54.0000017 magnetization 1.7478930
augmentation part 2.3856551 magnetization 0.1668943
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9085
1.4889 0.6183 0.6183
free energy = -0.111726590105E+03 energy without entropy= -0.111709083909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9742463E-04 (-0.2832872E-04)
number of electron 54.0000017 magnetization 1.7472262
augmentation part 2.3893040 magnetization 0.2088865
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9489
2.1154 0.9116 0.3843 0.3843
free energy = -0.111726687530E+03 energy without entropy= -0.111704110937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2594899E-03 (-0.1549647E-04)
number of electron 54.0000017 magnetization 1.7471874
augmentation part 2.3866492 magnetization 0.1763154
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9394
2.2915 0.8543 0.7821 0.3845 0.3845
free energy = -0.111726428040E+03 energy without entropy= -0.111707716047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2370624E-03 (-0.2280702E-05)
number of electron 54.0000017 magnetization 1.7471656
augmentation part 2.3864732 magnetization 0.1743554
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9666
2.3297 1.0226 1.0226 0.3841 0.3841 0.6567
free energy = -0.111726665103E+03 energy without entropy= -0.111708177467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2544882E-04 (-0.3046524E-06)
number of electron 54.0000017 magnetization 1.7470984
augmentation part 2.3865551 magnetization 0.1758793
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0437
2.3282 1.3489 1.3489 0.3840 0.3840 0.8510 0.6614
free energy = -0.111726690551E+03 energy without entropy= -0.111708004745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1082828E-04 (-0.1293149E-06)
number of electron 54.0000017 magnetization 1.7469846
augmentation part 2.3865919 magnetization 0.1762941
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
2.3093 1.9527 1.1698 1.1698 0.3841 0.3841 0.8497 0.6440
free energy = -0.111726701380E+03 energy without entropy= -0.111707961123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1113868E-04 (-0.1468213E-06)
number of electron 54.0000017 magnetization 1.7470065
augmentation part 2.3865464 magnetization 0.1756382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0372
2.4021 1.4024 1.4024 1.0084 1.0084 0.3842 0.3842 0.6979 0.6450
free energy = -0.111726712518E+03 energy without entropy= -0.111708054288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7455251E-06 (-0.9698240E-07)
number of electron 54.0000017 magnetization 1.7470065
augmentation part 2.3865464 magnetization 0.1756382
free energy = -0.111726713264E+03 energy without entropy= -0.111708024469E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3448 2 -59.1572 3 -59.4316 4 -59.9936 5 -59.2806
6 -60.0803 7 -42.5696 8 -42.5969 9 -42.5729 10 -42.2304
11 -42.3059 12 -42.2129 13 -42.1776 14 -41.5229 15 -41.4910
16 -42.3656 17 -42.3376 18 -42.3363 19 -81.0483 20 -79.7119
21 -81.0779
E-fermi : -4.5752 XC(G=0): -0.2857 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9366 1.00000
2 -25.4519 1.00000
3 -24.4570 1.00000
4 -19.4092 1.00000
5 -17.4784 1.00000
6 -17.1352 1.00000
7 -15.7405 1.00000
8 -14.7614 1.00000
9 -13.3543 1.00000
10 -12.2001 1.00000
11 -11.9705 1.00000
12 -11.4386 1.00000
13 -11.3568 1.00000
14 -11.1442 1.00000
15 -10.8844 1.00000
16 -10.7305 1.00000
17 -10.4157 1.00000
18 -10.3803 1.00000
19 -9.5587 1.00000
20 -9.0778 1.00000
21 -8.1589 1.00000
22 -7.9044 1.00000
23 -7.8286 1.00000
24 -7.4215 1.00000
25 -7.2379 1.00000
26 -6.4694 1.00000
27 -5.4153 1.00000
28 -4.6763 0.87325
29 -2.1535 -0.00000
30 -0.7164 -0.00000
31 -0.5796 -0.00000
32 -0.3382 -0.00000
33 -0.2485 -0.00000
34 -0.1265 -0.00000
35 -0.0865 -0.00000
36 0.1173 -0.00000
37 0.1461 -0.00000
38 0.2046 -0.00000
39 0.2607 -0.00000
40 0.2899 -0.00000
41 0.3115 -0.00000
42 0.3473 -0.00000
43 0.4061 -0.00000
44 0.4416 -0.00000
45 0.4526 -0.00000
46 0.5030 -0.00000
47 0.5303 -0.00000
48 0.5444 -0.00000
49 0.5655 -0.00000
50 0.5886 -0.00000
51 0.6138 -0.00000
52 0.6266 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8451 1.00000
2 -25.3619 1.00000
3 -23.5597 1.00000
4 -19.3681 1.00000
5 -17.4493 1.00000
6 -17.1150 1.00000
7 -15.4133 1.00000
8 -14.6904 1.00000
9 -13.2475 1.00000
10 -12.1506 1.00000
11 -11.9047 1.00000
12 -11.3912 1.00000
13 -11.3175 1.00000
14 -11.1062 1.00000
15 -10.8690 1.00000
16 -10.3638 1.00000
17 -10.2855 1.00000
18 -10.0772 1.00000
19 -9.1269 1.00000
20 -8.8980 1.00000
21 -7.9966 1.00000
22 -7.7973 1.00000
23 -7.7429 1.00000
24 -7.3796 1.00000
25 -7.1419 1.00000
26 -5.0080 1.00454
27 -4.4723 0.12221
28 -3.1536 -0.00000
29 -2.0903 -0.00000
30 -0.6083 -0.00000
31 -0.4691 -0.00000
32 -0.2566 -0.00000
33 -0.1514 -0.00000
34 -0.0645 -0.00000
35 0.0870 -0.00000
36 0.1863 -0.00000
37 0.2284 -0.00000
38 0.2859 -0.00000
39 0.3225 -0.00000
40 0.3582 -0.00000
41 0.4117 -0.00000
42 0.4214 -0.00000
43 0.4793 -0.00000
44 0.4958 -0.00000
45 0.5161 -0.00000
46 0.5593 -0.00000
47 0.5927 -0.00000
48 0.5995 -0.00000
49 0.6055 -0.00000
50 0.6528 -0.00000
51 0.6602 -0.00000
52 0.6962 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.001 -0.003 0.020 -0.002
27.539 38.438 -0.002 0.015 -0.002 -0.005 0.027 -0.004
-0.002 -0.002 4.377 0.003 -0.000 8.167 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.168 0.004
-0.001 -0.002 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.003 -0.005 8.167 0.005 -0.000 15.246 0.009 -0.001
0.020 0.027 0.005 8.168 0.004 0.009 15.248 0.008
-0.002 -0.004 -0.000 0.004 8.164 -0.001 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.008 -0.016 -0.015 -0.015
27.457 38.323 -0.012 -0.011 -0.011 -0.022 -0.021 -0.021
-0.008 -0.012 4.356 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.347 -0.002 -0.003 8.110 -0.004
-0.008 -0.011 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.171 -0.006 -0.007
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
0.566 -0.358 0.015 -0.049 0.016 -0.011 -0.018 -0.010
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0.015 0.062 0.151 0.147 0.056 -0.043 -0.002 -0.004
-0.049 0.259 0.147 0.564 0.149 -0.005 -0.050 -0.004
0.016 0.063 0.056 0.149 0.150 -0.004 -0.001 -0.043
-0.011 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
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-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.56054 1775.98563 206.62133 216.66207 -346.82020 -321.04664
Hartree 1716.37211 2183.04562 1055.31998 112.87319 -277.16415 -232.54185
E(xc) -214.40881 -213.37305 -214.28726 0.77586 -0.02380 -0.31299
Local -3351.56865 -4500.17927 -1853.61606 -321.56006 620.30064 548.01325
n-local -85.90124 -84.00534 -95.06002 -1.69607 -3.18146 -1.49611
augment 13.11583 12.13410 16.40596 0.20857 0.70690 0.27342
Kinetic 848.63634 822.76428 880.13529 -7.48758 6.11117 7.09636
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2497298 -2.6838833 -3.5366432 -0.2240247 -0.0709063 -0.0145709
in kB -0.4338869 -0.3583381 -0.4721941 -0.0299106 -0.0094670 -0.0019454
external PRESSURE = -0.4214731 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.104E+03 -.563E+02 -.789E+02 0.105E+03 0.568E+02 0.770E+02 -.350E+00 -.513E+00 0.188E+01 -.644E-03 -.186E-02 0.179E-03
-.469E+02 0.297E+02 0.801E+02 0.456E+02 -.315E+02 -.791E+02 0.129E+01 0.189E+01 -.106E+01 -.287E-03 -.114E-02 0.234E-03
-.124E+03 -.130E+03 0.139E+02 0.125E+03 0.130E+03 -.138E+02 -.614E+00 -.707E+00 0.315E-01 -.728E-04 -.633E-03 0.468E-06
0.697E+02 0.166E+03 -.840E+02 -.739E+02 -.171E+03 0.872E+02 0.424E+01 0.472E+01 -.318E+01 -.478E-03 -.151E-02 -.200E-04
-.513E+02 -.112E+03 0.106E+02 0.525E+02 0.116E+03 -.109E+02 -.112E+01 -.429E+01 0.223E+00 -.106E-03 0.433E-04 -.907E-03
0.113E+03 -.165E+03 0.306E+01 -.116E+03 0.171E+03 -.370E+01 0.294E+01 -.641E+01 0.711E+00 -.865E-03 -.771E-03 0.119E-03
-.108E+02 0.221E+02 0.719E+02 0.107E+02 -.244E+02 -.770E+02 0.182E+00 0.227E+01 0.508E+01 -.585E-04 -.355E-03 0.349E-04
-.446E+02 -.387E+02 0.450E+02 0.476E+02 0.413E+02 -.492E+02 -.297E+01 -.252E+01 0.420E+01 0.676E-04 -.801E-04 -.180E-04
-.255E+02 -.427E+02 -.498E+02 0.259E+02 0.452E+02 0.550E+02 -.410E+00 -.238E+01 -.519E+01 -.215E-04 -.807E-04 0.334E-04
-.259E+02 0.733E+02 -.224E+02 0.287E+02 -.781E+02 0.236E+02 -.286E+01 0.478E+01 -.115E+01 -.120E-03 -.121E-03 -.727E-04
0.278E+02 0.330E+01 -.707E+02 -.296E+02 -.117E+01 0.755E+02 0.189E+01 -.217E+01 -.480E+01 -.848E-04 -.389E-03 -.123E-03
0.587E+02 0.418E+02 0.274E+02 -.632E+02 -.431E+02 -.306E+02 0.450E+01 0.128E+01 0.319E+01 0.129E-04 -.244E-03 0.651E-04
-.595E+02 0.797E+01 0.956E+00 0.644E+02 -.945E+01 -.934E+00 -.487E+01 0.146E+01 -.161E-01 0.195E-04 0.681E-04 0.695E-04
0.541E+01 -.378E+02 0.532E+02 -.605E+01 0.403E+02 -.578E+02 0.615E+00 -.253E+01 0.463E+01 -.544E-04 0.172E-04 0.432E-04
0.429E+01 -.463E+02 -.455E+02 -.482E+01 0.497E+02 0.497E+02 0.504E+00 -.333E+01 -.417E+01 0.807E-04 0.516E-04 -.127E-04
0.778E+02 -.149E+02 0.760E+01 -.835E+02 0.145E+02 -.822E+01 0.568E+01 0.412E+00 0.636E+00 -.177E-03 -.192E-03 0.257E-04
0.434E+01 -.560E+02 -.551E+02 -.331E+01 0.590E+02 0.596E+02 -.109E+01 -.300E+01 -.456E+01 -.203E-03 -.118E-03 0.176E-04
-.213E+01 -.531E+02 0.526E+02 0.423E+01 0.558E+02 -.571E+02 -.213E+01 -.261E+01 0.449E+01 -.240E-03 -.118E-03 0.601E-04
-.161E+03 0.129E+03 0.637E+02 0.187E+03 -.139E+03 -.847E+02 -.258E+02 0.973E+01 0.211E+02 -.911E-03 -.359E-02 0.274E-03
0.130E+03 0.163E+03 -.138E+02 -.153E+03 -.199E+03 0.169E+02 0.230E+02 0.354E+02 -.312E+01 0.684E-04 0.599E-03 0.201E-03
0.144E+03 0.555E+02 -.272E+02 -.162E+03 -.841E+02 0.285E+02 0.175E+02 0.286E+02 -.131E+01 -.139E-02 -.239E-02 0.167E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.601E+02 -.176E+02 -.284E-13 0.000E+00 0.000E+00 0.201E+02 0.601E+02 0.176E+02 -.547E-02 -.128E-01 0.371E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77521 10.18483 10.69560 0.011831 0.067726 -0.016246
6.80354 10.97427 9.34811 -0.043427 0.044246 -0.016036
7.52455 12.08742 9.55018 0.008225 -0.137379 0.053129
5.00458 7.65547 11.28180 0.036931 -0.054461 0.028888
24.51980 10.17525 9.69716 0.010160 -0.071646 -0.058068
3.64163 11.88598 10.48726 0.076149 0.023978 0.064508
6.76637 10.52928 8.34485 0.031596 -0.019352 -0.006758
8.09036 12.57065 8.74952 -0.004354 0.014798 -0.026764
7.59852 12.54444 10.54162 -0.002757 0.045646 -0.014928
5.56131 6.73349 11.50376 0.002901 0.040970 -0.007921
4.64290 8.09758 12.22581 0.034858 -0.039563 -0.032472
4.13316 7.40991 10.65647 0.012175 0.030472 -0.037345
25.59445 9.85503 9.70134 0.011535 -0.015953 0.005923
24.39536 10.71318 8.72927 -0.018314 0.009956 0.022487
24.42005 10.87211 10.55743 -0.025754 0.030736 0.024229
2.55432 11.80453 10.36650 -0.035773 0.015176 0.014775
3.86543 12.47723 11.39326 -0.062388 -0.003222 -0.086589
4.06789 12.39350 9.60591 -0.027483 0.041813 0.037106
5.88361 8.54936 10.57842 -0.055733 -0.086540 0.087482
23.76876 9.04460 9.79866 0.025657 0.035091 0.004861
4.16172 10.55800 10.60806 0.013963 0.027509 -0.040263
-----------------------------------------------------------------------------------
total drift: 0.000055 0.003954 -0.002024
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7267132638 eV
energy without entropy= -111.7080244686 energy(sigma->0) = -111.72048367
d Force = 0.6813908E-03[ 0.386E-05, 0.136E-02] d Energy = 0.6645366E-03 0.169E-04
d Force = 0.3318879E+00[ 0.337E+00, 0.327E+00] d Ewald = 0.3318871E+00 0.856E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1227087E-02 (-0.1893957E-01)
number of electron 54.0000019 magnetization 1.7467762
augmentation part 2.3879599 magnetization 0.1782758
free energy = -0.111727939605E+03 energy without entropy= -0.111709018948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2266482E-03 (-0.3961114E-03)
number of electron 54.0000019 magnetization 1.7466614
augmentation part 2.3873980 magnetization 0.1766865
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
0.9191
free energy = -0.111728166253E+03 energy without entropy= -0.111709522443E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1787529E-04 (-0.1668612E-04)
number of electron 54.0000019 magnetization 1.7470011
augmentation part 2.3870375 magnetization 0.1713732
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8932
0.8932 0.8932
free energy = -0.111728148378E+03 energy without entropy= -0.111710081116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1670524E-04 (-0.1705482E-04)
number of electron 54.0000019 magnetization 1.7468043
augmentation part 2.3887658 magnetization 0.1882728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8853
1.5284 0.9070 0.2205
free energy = -0.111728165083E+03 energy without entropy= -0.111707884614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2712221E-04 (-0.7735735E-05)
number of electron 54.0000019 magnetization 1.7464000
augmentation part 2.3885929 magnetization 0.1863485
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9525
1.6938 1.1121 0.5021 0.5021
free energy = -0.111728137961E+03 energy without entropy= -0.111708205424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3276692E-04 (-0.7509660E-05)
number of electron 54.0000019 magnetization 1.7465954
augmentation part 2.3868515 magnetization 0.1665704
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
1.9341 1.9341 0.8851 0.4164 0.4164
free energy = -0.111728105194E+03 energy without entropy= -0.111710616037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2873690E-04 (-0.6186369E-05)
number of electron 54.0000019 magnetization 1.7464439
augmentation part 2.3879284 magnetization 0.1813183
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
2.1610 2.1610 0.9927 0.6703 0.3944 0.3944
free energy = -0.111728133931E+03 energy without entropy= -0.111708797142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3436206E-04 (-0.3916987E-05)
number of electron 54.0000019 magnetization 1.7464473
augmentation part 2.3876446 magnetization 0.1772756
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0788
2.1587 1.4851 1.4851 0.9715 0.6578 0.3968 0.3968
free energy = -0.111728168293E+03 energy without entropy= -0.111709337065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 9) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1195324E-04 (-0.4801981E-05)
number of electron 54.0000019 magnetization 1.7464672
augmentation part 2.3875986 magnetization 0.1751026
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
2.3636 1.9329 1.9329 0.8290 0.8290 0.3965 0.3965 0.6302
free energy = -0.111728180246E+03 energy without entropy= -0.111709610699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7590280E-05 (-0.2601617E-05)
number of electron 54.0000019 magnetization 1.7464672
augmentation part 2.3875986 magnetization 0.1751026
free energy = -0.111728187837E+03 energy without entropy= -0.111709550378E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3450 2 -59.1559 3 -59.4273 4 -59.9927 5 -59.2807
6 -60.0828 7 -42.5533 8 -42.5917 9 -42.5698 10 -42.2371
11 -42.3090 12 -42.2123 13 -42.1777 14 -41.5099 15 -41.4886
16 -42.3558 17 -42.3445 18 -42.3359 19 -81.0516 20 -79.7108
21 -81.0858
E-fermi : -4.5747 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 -25.9483 1.00000
2 -25.4640 1.00000
3 -24.4602 1.00000
4 -19.4114 1.00000
5 -17.4858 1.00000
6 -17.1380 1.00000
7 -15.7354 1.00000
8 -14.7545 1.00000
9 -13.3596 1.00000
10 -12.2101 1.00000
11 -11.9694 1.00000
12 -11.4429 1.00000
13 -11.3602 1.00000
14 -11.1491 1.00000
15 -10.8925 1.00000
16 -10.7321 1.00000
17 -10.4178 1.00000
18 -10.3748 1.00000
19 -9.5587 1.00000
20 -9.0727 1.00000
21 -8.1590 1.00000
22 -7.9051 1.00000
23 -7.8281 1.00000
24 -7.4217 1.00000
25 -7.2409 1.00000
26 -6.4681 1.00000
27 -5.4121 1.00000
28 -4.6757 0.87305
29 -2.1445 -0.00000
30 -0.7168 -0.00000
31 -0.5781 -0.00000
32 -0.3385 -0.00000
33 -0.2456 -0.00000
34 -0.1233 -0.00000
35 -0.0821 -0.00000
36 0.1197 -0.00000
37 0.1486 -0.00000
38 0.2063 -0.00000
39 0.2595 -0.00000
40 0.2924 -0.00000
41 0.3126 -0.00000
42 0.3520 -0.00000
43 0.4154 -0.00000
44 0.4449 -0.00000
45 0.4552 -0.00000
46 0.5020 -0.00000
47 0.5322 -0.00000
48 0.5424 -0.00000
49 0.5717 -0.00000
50 0.5891 -0.00000
51 0.6162 -0.00000
52 0.6260 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8570 1.00000
2 -25.3743 1.00000
3 -23.5634 1.00000
4 -19.3704 1.00000
5 -17.4566 1.00000
6 -17.1178 1.00000
7 -15.4082 1.00000
8 -14.6833 1.00000
9 -13.2538 1.00000
10 -12.1606 1.00000
11 -11.9033 1.00000
12 -11.3947 1.00000
13 -11.3214 1.00000
14 -11.1112 1.00000
15 -10.8771 1.00000
16 -10.3656 1.00000
17 -10.2798 1.00000
18 -10.0788 1.00000
19 -9.1270 1.00000
20 -8.8923 1.00000
21 -7.9956 1.00000
22 -7.8000 1.00000
23 -7.7426 1.00000
24 -7.3797 1.00000
25 -7.1450 1.00000
26 -5.0054 1.00471
27 -4.4718 0.12223
28 -3.1540 -0.00000
29 -2.0809 -0.00000
30 -0.6125 -0.00000
31 -0.4666 -0.00000
32 -0.2580 -0.00000
33 -0.1499 -0.00000
34 -0.0615 -0.00000
35 0.0879 -0.00000
36 0.1864 -0.00000
37 0.2258 -0.00000
38 0.2897 -0.00000
39 0.3248 -0.00000
40 0.3600 -0.00000
41 0.4066 -0.00000
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43 0.4787 -0.00000
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47 0.5948 -0.00000
48 0.5996 -0.00000
49 0.6105 -0.00000
50 0.6551 -0.00000
51 0.6653 -0.00000
52 0.6974 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.539 -0.002 0.011 -0.001 -0.004 0.020 -0.003
27.539 38.438 -0.003 0.015 -0.002 -0.005 0.027 -0.004
-0.002 -0.003 4.377 0.003 -0.000 8.167 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.168 0.004
-0.001 -0.002 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.004 -0.005 8.167 0.005 -0.000 15.246 0.009 -0.001
0.020 0.027 0.005 8.168 0.004 0.009 15.248 0.008
-0.003 -0.004 -0.000 0.004 8.164 -0.001 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.008 -0.016 -0.015 -0.015
27.457 38.323 -0.012 -0.011 -0.011 -0.022 -0.021 -0.021
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-0.008 -0.011 -0.002 4.347 -0.002 -0.003 8.110 -0.004
-0.008 -0.011 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.171 -0.006 -0.007
-0.015 -0.021 -0.003 8.110 -0.004 -0.006 15.141 -0.008
-0.015 -0.021 -0.004 -0.004 8.124 -0.007 -0.008 15.167
total augmentation occupancy for first ion, spin component: 1
9.196 -4.590 -1.652 -1.524 -1.742 0.652 0.486 0.689
-4.590 2.591 1.156 0.942 1.216 -0.414 -0.245 -0.437
-1.652 1.156 5.171 -0.407 -0.404 -1.644 0.127 0.198
-1.524 0.942 -0.407 2.587 -0.545 0.127 -0.582 0.184
-1.742 1.216 -0.404 -0.545 4.952 0.198 0.184 -1.546
0.652 -0.414 -1.644 0.127 0.198 0.549 -0.033 -0.083
0.486 -0.245 0.127 -0.582 0.184 -0.033 0.155 -0.054
0.689 -0.437 0.198 0.184 -1.546 -0.083 -0.054 0.509
total augmentation occupancy for first ion, spin component: 2
0.566 -0.358 0.015 -0.049 0.016 -0.011 -0.018 -0.010
-0.358 0.293 0.062 0.259 0.063 -0.002 -0.009 -0.003
0.015 0.062 0.150 0.146 0.056 -0.043 -0.002 -0.004
-0.049 0.259 0.146 0.564 0.149 -0.005 -0.050 -0.004
0.016 0.063 0.056 0.149 0.150 -0.004 -0.001 -0.043
-0.011 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.001 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.06147 1776.94685 205.58995 216.26533 -346.54013 -320.86287
Hartree 1716.63355 2183.40107 1055.03740 112.61414 -277.02007 -232.33190
E(xc) -214.42182 -213.38450 -214.30225 0.77622 -0.02378 -0.31173
Local -3352.31017 -4501.31510 -1852.46276 -320.91562 619.96628 547.50119
n-local -85.91789 -84.02166 -95.08841 -1.71674 -3.15952 -1.51324
augment 13.12356 12.13292 16.41578 0.21288 0.69666 0.28851
Kinetic 848.72567 822.72178 880.30052 -7.41928 5.97484 7.19928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1614809 -2.5745040 -3.5656056 -0.1830700 -0.1057087 -0.0307582
in kB -0.4221044 -0.3437343 -0.4760610 -0.0244426 -0.0141137 -0.0041067
external PRESSURE = -0.4139666 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.104E+03 -.562E+02 -.792E+02 0.105E+03 0.568E+02 0.773E+02 -.303E+00 -.532E+00 0.187E+01 0.830E-03 -.794E-03 0.241E-03
-.465E+02 0.297E+02 0.801E+02 0.452E+02 -.316E+02 -.791E+02 0.131E+01 0.183E+01 -.107E+01 0.198E-02 -.124E-03 0.235E-02
-.124E+03 -.130E+03 0.138E+02 0.125E+03 0.130E+03 -.138E+02 -.629E+00 -.665E+00 0.243E-01 0.149E-02 -.276E-02 0.672E-03
0.697E+02 0.166E+03 -.839E+02 -.739E+02 -.171E+03 0.871E+02 0.422E+01 0.475E+01 -.318E+01 0.856E-03 -.269E-02 -.778E-04
-.515E+02 -.112E+03 0.107E+02 0.526E+02 0.116E+03 -.110E+02 -.113E+01 -.427E+01 0.250E+00 -.106E-02 -.258E-02 -.304E-02
0.113E+03 -.165E+03 0.304E+01 -.116E+03 0.171E+03 -.370E+01 0.293E+01 -.641E+01 0.696E+00 -.133E-02 0.233E-02 0.110E-02
-.109E+02 0.222E+02 0.718E+02 0.108E+02 -.245E+02 -.768E+02 0.171E+00 0.227E+01 0.505E+01 0.266E-03 -.355E-03 0.934E-04
-.446E+02 -.386E+02 0.451E+02 0.476E+02 0.411E+02 -.493E+02 -.297E+01 -.251E+01 0.421E+01 0.240E-03 -.403E-03 0.289E-03
-.253E+02 -.430E+02 -.497E+02 0.257E+02 0.454E+02 0.549E+02 -.399E+00 -.240E+01 -.517E+01 0.121E-03 -.412E-03 -.547E-04
-.260E+02 0.734E+02 -.223E+02 0.289E+02 -.781E+02 0.235E+02 -.288E+01 0.478E+01 -.114E+01 -.175E-03 0.270E-03 -.226E-03
0.278E+02 0.341E+01 -.707E+02 -.296E+02 -.129E+01 0.755E+02 0.189E+01 -.216E+01 -.481E+01 0.227E-03 -.438E-03 -.333E-03
0.587E+02 0.419E+02 0.274E+02 -.632E+02 -.431E+02 -.306E+02 0.450E+01 0.128E+01 0.319E+01 0.449E-03 -.261E-03 0.130E-03
-.595E+02 0.794E+01 0.909E+00 0.644E+02 -.941E+01 -.881E+00 -.487E+01 0.146E+01 -.218E-01 -.879E-04 -.252E-03 0.810E-04
0.545E+01 -.378E+02 0.531E+02 -.609E+01 0.403E+02 -.577E+02 0.620E+00 -.253E+01 0.462E+01 -.276E-03 -.249E-03 -.933E-04
0.432E+01 -.463E+02 -.455E+02 -.485E+01 0.496E+02 0.497E+02 0.507E+00 -.332E+01 -.416E+01 0.739E-04 -.955E-04 0.124E-04
0.778E+02 -.148E+02 0.762E+01 -.834E+02 0.144E+02 -.823E+01 0.566E+01 0.416E+00 0.636E+00 -.163E-03 0.276E-03 0.175E-03
0.441E+01 -.561E+02 -.551E+02 -.338E+01 0.591E+02 0.596E+02 -.108E+01 -.302E+01 -.457E+01 -.266E-03 0.156E-03 -.784E-04
-.210E+01 -.532E+02 0.526E+02 0.420E+01 0.559E+02 -.570E+02 -.213E+01 -.262E+01 0.449E+01 -.258E-03 0.257E-03 0.242E-03
-.161E+03 0.129E+03 0.636E+02 0.186E+03 -.138E+03 -.846E+02 -.258E+02 0.961E+01 0.211E+02 -.383E-02 -.285E-02 0.364E-02
0.131E+03 0.163E+03 -.138E+02 -.153E+03 -.199E+03 0.170E+02 0.230E+02 0.354E+02 -.314E+01 0.109E-02 -.171E-02 0.264E-03
0.144E+03 0.554E+02 -.271E+02 -.162E+03 -.839E+02 0.283E+02 0.175E+02 0.286E+02 -.125E+01 0.160E-02 0.248E-02 0.817E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.599E+02 -.176E+02 0.000E+00 -.568E-13 -.782E-13 0.201E+02 0.599E+02 0.176E+02 0.178E-02 -.102E-01 0.621E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77362 10.18596 10.69736 0.042345 0.068759 -0.020225
6.80315 10.97472 9.34980 -0.071005 -0.046506 -0.066091
7.52631 12.08526 9.55029 0.028141 -0.062973 0.054835
5.00559 7.65421 11.28117 0.010813 -0.045537 0.024767
24.52010 10.17447 9.69648 0.005401 -0.037370 -0.053329
3.64063 11.88745 10.48803 0.027078 0.033777 0.035566
6.76786 10.52565 8.34620 0.031672 0.006755 0.046754
8.09249 12.56614 8.74829 -0.000693 0.012075 -0.022058
7.59820 12.54765 10.53963 0.001097 0.034663 -0.017743
5.56446 6.73387 11.50075 0.009953 0.017066 -0.001680
4.64402 8.09413 12.22579 0.027170 -0.039750 -0.018937
4.13410 7.40870 10.65566 0.013724 0.025966 -0.032138
25.59494 9.85498 9.70185 0.011621 -0.015494 0.006190
24.39480 10.71368 8.72906 -0.013572 0.004185 0.027547
24.41974 10.87176 10.55738 -0.019371 0.016429 0.011680
2.55236 11.80483 10.36667 -0.002583 0.017582 0.018833
3.86272 12.47971 11.39287 -0.055472 0.001024 -0.061353
4.06571 12.39694 9.60722 -0.024596 0.035440 0.032453
5.88139 8.55079 10.57985 -0.028545 -0.068376 0.063825
23.76925 9.04435 9.79854 0.019514 0.020739 0.006703
4.16207 10.56085 10.60810 -0.012693 0.021546 -0.035600
-----------------------------------------------------------------------------------
total drift: -0.006905 -0.001741 -0.002371
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7281878366 eV
energy without entropy= -111.7095503783 energy(sigma->0) = -111.72197535
d Force = 0.1483587E-02[ 0.119E-02, 0.178E-02] d Energy = 0.1474573E-02 0.901E-05
d Force =-0.4307104E+00[-0.426E+00,-0.436E+00] d Ewald =-0.4307134E+00 0.292E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001475 1 .order -0.001484 -0.001775 -0.001192
(g-gl).g = 0.543E-02 g.g = 0.536E-02 gl.gl = 0.652E-02
g(Force) = 0.536E-02 g(Stress)= 0.000E+00 ortho = 0.108E-04
gamma = 0.83233
trial = 0.33038
opt step = 1.00497 (harmonic = 1.00497) maximal distance =0.01048219
next E = -111.729414 (d E = -0.00270)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1260904E-03 (-0.7900445E-01)
number of electron 54.0000023 magnetization 1.7460220
augmentation part 2.3903790 magnetization 0.1803602
free energy = -0.111728306337E+03 energy without entropy= -0.111709232858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9965884E-03 (-0.1647619E-02)
number of electron 54.0000023 magnetization 1.7458272
augmentation part 2.3893422 magnetization 0.1774491
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9205
0.9205
free energy = -0.111729302925E+03 energy without entropy= -0.111710751917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5617003E-04 (-0.7467049E-04)
number of electron 54.0000023 magnetization 1.7465016
augmentation part 2.3886098 magnetization 0.1672748
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8869
0.8869 0.8869
free energy = -0.111729246755E+03 energy without entropy= -0.111711800437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1749038E-04 (-0.7128432E-04)
number of electron 54.0000023 magnetization 1.7461289
augmentation part 2.3919270 magnetization 0.1996478
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
1.3916 0.9453 0.2256
free energy = -0.111729264245E+03 energy without entropy= -0.111707599689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1008999E-03 (-0.3179512E-04)
number of electron 54.0000023 magnetization 1.7453351
augmentation part 2.3914639 magnetization 0.1946108
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
1.3895 1.3895 0.6378 0.4112
free energy = -0.111729163346E+03 energy without entropy= -0.111708319038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.9004194E-04 (-0.3332480E-04)
number of electron 54.0000023 magnetization 1.7458666
augmentation part 2.3879476 magnetization 0.1548924
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
2.0503 2.0503 0.8755 0.4228 0.4228
free energy = -0.111729073304E+03 energy without entropy= -0.111713192266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4081119E-04 (-0.3665194E-04)
number of electron 54.0000023 magnetization 1.7455468
augmentation part 2.3905427 magnetization 0.1896367
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
2.2137 2.2137 0.9713 0.6795 0.3956 0.3956
free energy = -0.111729032492E+03 energy without entropy= -0.111708758251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1908234E-03 (-0.2111730E-04)
number of electron 54.0000023 magnetization 1.7455450
augmentation part 2.3898194 magnetization 0.1791396
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
2.1473 1.5817 1.5817 0.9793 0.6569 0.3986 0.3986
free energy = -0.111729223316E+03 energy without entropy= -0.111710256495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6261736E-04 (-0.3135071E-04)
number of electron 54.0000023 magnetization 1.7455771
augmentation part 2.3897137 magnetization 0.1741342
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
2.3665 2.0048 2.0048 0.8281 0.8281 0.3982 0.3982 0.6282
free energy = -0.111729285933E+03 energy without entropy= -0.111710914928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3690200E-04 (-0.1596383E-04)
number of electron 54.0000023 magnetization 1.7455296
augmentation part 2.3897620 magnetization 0.1753790
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
2.3820 2.3820 2.3970 0.9153 0.9153 0.3986 0.3986 0.7537 0.6281
free energy = -0.111729322835E+03 energy without entropy= -0.111710785372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6004115E-04 (-0.2380033E-04)
number of electron 54.0000023 magnetization 1.7454944
augmentation part 2.3896455 magnetization 0.1751365
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
2.3646 2.3646 2.3796 1.0219 1.0219 0.3984 0.3984 0.7492 0.7492 0.6165
free energy = -0.111729262794E+03 energy without entropy= -0.111710765965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 12) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1162060E-03 (-0.1401612E-05)
number of electron 54.0000023 magnetization 1.7454339
augmentation part 2.3896978 magnetization 0.1756341
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
2.4015 2.4015 2.3853 1.1660 1.1660 0.9077 0.9077 0.3985 0.3985 0.6240
0.5794
free energy = -0.111729379000E+03 energy without entropy= -0.111710813316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5331412E-05 (-0.1126310E-05)
number of electron 54.0000023 magnetization 1.7454339
augmentation part 2.3896978 magnetization 0.1756341
free energy = -0.111729384331E+03 energy without entropy= -0.111710818126E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3460 2 -59.1545 3 -59.4202 4 -59.9930 5 -59.2798
6 -60.0877 7 -42.5194 8 -42.5816 9 -42.5628 10 -42.2512
11 -42.3145 12 -42.2106 13 -42.1773 14 -41.4930 15 -41.4747
16 -42.3360 17 -42.3593 18 -42.3348 19 -81.0573 20 -79.7092
21 -81.1001
E-fermi : -4.5740 XC(G=0): -0.2804 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9719 1.00000
2 -25.4885 1.00000
3 -24.4669 1.00000
4 -19.4169 1.00000
5 -17.5011 1.00000
6 -17.1439 1.00000
7 -15.7247 1.00000
8 -14.7408 1.00000
9 -13.3704 1.00000
10 -12.2303 1.00000
11 -11.9673 1.00000
12 -11.4518 1.00000
13 -11.3670 1.00000
14 -11.1591 1.00000
15 -10.9088 1.00000
16 -10.7349 1.00000
17 -10.4220 1.00000
18 -10.3639 1.00000
19 -9.5590 1.00000
20 -9.0625 1.00000
21 -8.1594 1.00000
22 -7.9060 1.00000
23 -7.8272 1.00000
24 -7.4226 1.00000
25 -7.2463 1.00000
26 -6.4653 1.00000
27 -5.4059 1.00000
28 -4.6749 0.87243
29 -2.1271 -0.00000
30 -0.7193 -0.00000
31 -0.5773 -0.00000
32 -0.3408 -0.00000
33 -0.2420 -0.00000
34 -0.1206 -0.00000
35 -0.0746 -0.00000
36 0.1200 -0.00000
37 0.1497 -0.00000
38 0.2075 -0.00000
39 0.2569 -0.00000
40 0.2925 -0.00000
41 0.3123 -0.00000
42 0.3502 -0.00000
43 0.4196 -0.00000
44 0.4433 -0.00000
45 0.4551 -0.00000
46 0.5005 -0.00000
47 0.5290 -0.00000
48 0.5393 -0.00000
49 0.5706 -0.00000
50 0.5875 -0.00000
51 0.6167 -0.00000
52 0.6267 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8808 1.00000
2 -25.3990 1.00000
3 -23.5714 1.00000
4 -19.3759 1.00000
5 -17.4716 1.00000
6 -17.1236 1.00000
7 -15.3976 1.00000
8 -14.6691 1.00000
9 -13.2664 1.00000
10 -12.1808 1.00000
11 -11.9008 1.00000
12 -11.4021 1.00000
13 -11.3294 1.00000
14 -11.1213 1.00000
15 -10.8935 1.00000
16 -10.3692 1.00000
17 -10.2681 1.00000
18 -10.0819 1.00000
19 -9.1274 1.00000
20 -8.8807 1.00000
21 -7.9934 1.00000
22 -7.8051 1.00000
23 -7.7420 1.00000
24 -7.3800 1.00000
25 -7.1507 1.00000
26 -5.0006 1.00509
27 -4.4713 0.12248
28 -3.1549 -0.00000
29 -2.0626 -0.00000
30 -0.6153 -0.00000
31 -0.4636 -0.00000
32 -0.2596 -0.00000
33 -0.1458 -0.00000
34 -0.0568 -0.00000
35 0.0908 -0.00000
36 0.1843 -0.00000
37 0.2256 -0.00000
38 0.2947 -0.00000
39 0.3274 -0.00000
40 0.3634 -0.00000
41 0.4015 -0.00000
42 0.4282 -0.00000
43 0.4807 -0.00000
44 0.5068 -0.00000
45 0.5216 -0.00000
46 0.5623 -0.00000
47 0.6004 -0.00000
48 0.6064 -0.00000
49 0.6184 -0.00000
50 0.6548 -0.00000
51 0.6678 -0.00000
52 0.7002 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.001 -0.004 0.020 -0.003
27.540 38.438 -0.003 0.015 -0.002 -0.005 0.028 -0.004
-0.002 -0.003 4.378 0.003 -0.000 8.167 0.005 -0.001
0.011 0.015 0.003 4.378 0.002 0.005 8.168 0.004
-0.001 -0.002 -0.000 0.002 4.376 -0.001 0.004 8.165
-0.004 -0.005 8.167 0.005 -0.001 15.246 0.009 -0.001
0.020 0.028 0.005 8.168 0.004 0.009 15.248 0.008
-0.003 -0.004 -0.001 0.004 8.165 -0.001 0.008 15.242
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.008 -0.016 -0.015 -0.015
27.457 38.324 -0.012 -0.011 -0.011 -0.022 -0.021 -0.022
-0.008 -0.012 4.356 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.347 -0.002 -0.003 8.110 -0.004
-0.008 -0.011 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.016 -0.022 8.126 -0.003 -0.004 15.171 -0.006 -0.007
-0.015 -0.021 -0.003 8.110 -0.004 -0.006 15.141 -0.008
-0.015 -0.022 -0.004 -0.004 8.125 -0.007 -0.008 15.168
total augmentation occupancy for first ion, spin component: 1
9.234 -4.614 -1.648 -1.529 -1.775 0.650 0.488 0.702
-4.614 2.605 1.154 0.945 1.237 -0.413 -0.247 -0.444
-1.648 1.154 5.184 -0.405 -0.417 -1.649 0.127 0.203
-1.529 0.945 -0.405 2.588 -0.537 0.126 -0.583 0.181
-1.775 1.237 -0.417 -0.537 4.981 0.203 0.181 -1.557
0.650 -0.413 -1.649 0.126 0.203 0.551 -0.033 -0.084
0.488 -0.247 0.127 -0.583 0.181 -0.033 0.156 -0.053
0.702 -0.444 0.203 0.181 -1.557 -0.084 -0.053 0.514
total augmentation occupancy for first ion, spin component: 2
0.565 -0.358 0.015 -0.048 0.016 -0.011 -0.018 -0.010
-0.358 0.292 0.062 0.258 0.063 -0.002 -0.009 -0.003
0.015 0.062 0.150 0.146 0.055 -0.043 -0.002 -0.004
-0.048 0.258 0.146 0.563 0.149 -0.005 -0.050 -0.004
0.016 0.063 0.055 0.149 0.150 -0.004 -0.001 -0.043
-0.011 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.001 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.07855 1778.90600 203.46335 215.42391 -345.97299 -320.47909
Hartree 1717.16721 2184.11476 1054.41828 112.07100 -276.66463 -231.96501
E(xc) -214.44749 -213.40677 -214.33240 0.77657 -0.02211 -0.31163
Local -3353.83038 -4503.63999 -1850.02730 -319.54399 619.15330 546.61597
n-local -85.95756 -84.05035 -95.13755 -1.75731 -3.13434 -1.51436
augment 13.13929 12.13116 16.43129 0.21934 0.68570 0.30245
Kinetic 848.91059 822.64574 880.60412 -7.29606 5.78958 7.28227
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9956465 -2.3553128 -3.6360686 -0.1065386 -0.1654888 -0.0693939
in kB -0.3999631 -0.3144691 -0.4854689 -0.0142245 -0.0220952 -0.0092651
external PRESSURE = -0.3999670 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.105E+03 -.561E+02 -.796E+02 0.105E+03 0.568E+02 0.777E+02 -.202E+00 -.563E+00 0.187E+01 -.264E-03 -.157E-02 -.218E-04
-.458E+02 0.297E+02 0.801E+02 0.443E+02 -.316E+02 -.792E+02 0.137E+01 0.171E+01 -.111E+01 0.211E-03 -.143E-02 0.837E-03
-.125E+03 -.129E+03 0.138E+02 0.126E+03 0.130E+03 -.137E+02 -.658E+00 -.579E+00 0.745E-02 0.459E-03 -.106E-02 0.357E-03
0.698E+02 0.167E+03 -.837E+02 -.740E+02 -.172E+03 0.869E+02 0.419E+01 0.482E+01 -.318E+01 0.863E-03 -.106E-02 -.685E-03
-.517E+02 -.112E+03 0.110E+02 0.529E+02 0.116E+03 -.113E+02 -.115E+01 -.424E+01 0.297E+00 -.447E-03 -.106E-02 -.888E-04
0.113E+03 -.165E+03 0.302E+01 -.116E+03 0.171E+03 -.371E+01 0.292E+01 -.641E+01 0.667E+00 -.404E-03 -.133E-03 0.722E-03
-.111E+02 0.225E+02 0.715E+02 0.110E+02 -.247E+02 -.763E+02 0.149E+00 0.228E+01 0.498E+01 0.847E-04 -.492E-03 0.146E-04
-.447E+02 -.383E+02 0.453E+02 0.477E+02 0.408E+02 -.495E+02 -.297E+01 -.248E+01 0.422E+01 0.189E-03 -.119E-03 0.292E-04
-.251E+02 -.434E+02 -.494E+02 0.255E+02 0.459E+02 0.545E+02 -.374E+00 -.246E+01 -.513E+01 -.190E-04 -.493E-04 0.186E-03
-.264E+02 0.734E+02 -.221E+02 0.293E+02 -.782E+02 0.232E+02 -.292E+01 0.479E+01 -.112E+01 0.180E-03 -.647E-04 -.187E-03
0.278E+02 0.363E+01 -.708E+02 -.297E+02 -.152E+01 0.757E+02 0.189E+01 -.215E+01 -.483E+01 0.418E-04 -.111E-03 -.698E-04
0.587E+02 0.419E+02 0.274E+02 -.632E+02 -.431E+02 -.307E+02 0.449E+01 0.127E+01 0.319E+01 0.105E-03 -.126E-03 -.148E-03
-.595E+02 0.788E+01 0.809E+00 0.644E+02 -.934E+01 -.772E+00 -.488E+01 0.145E+01 -.343E-01 -.125E-03 -.151E-03 -.421E-04
0.553E+01 -.379E+02 0.530E+02 -.617E+01 0.404E+02 -.576E+02 0.629E+00 -.254E+01 0.460E+01 -.491E-04 -.175E-03 0.482E-04
0.437E+01 -.463E+02 -.454E+02 -.489E+01 0.496E+02 0.496E+02 0.511E+00 -.331E+01 -.414E+01 -.974E-04 -.195E-03 -.808E-04
0.777E+02 -.146E+02 0.765E+01 -.832E+02 0.142E+02 -.826E+01 0.563E+01 0.425E+00 0.638E+00 0.246E-04 -.276E-04 0.144E-03
0.457E+01 -.562E+02 -.551E+02 -.354E+01 0.593E+02 0.597E+02 -.107E+01 -.305E+01 -.458E+01 -.128E-03 -.693E-05 -.138E-04
-.203E+01 -.534E+02 0.525E+02 0.412E+01 0.560E+02 -.570E+02 -.211E+01 -.264E+01 0.448E+01 -.155E-03 -.114E-04 0.246E-03
-.160E+03 0.128E+03 0.634E+02 0.186E+03 -.137E+03 -.844E+02 -.257E+02 0.936E+01 0.211E+02 0.332E-03 -.205E-02 -.292E-03
0.131E+03 0.163E+03 -.139E+02 -.154E+03 -.199E+03 0.171E+02 0.230E+02 0.354E+02 -.320E+01 -.635E-04 -.303E-03 0.166E-03
0.144E+03 0.551E+02 -.269E+02 -.161E+03 -.837E+02 0.280E+02 0.174E+02 0.286E+02 -.112E+01 -.445E-03 -.466E-03 0.364E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.597E+02 -.176E+02 0.284E-13 0.142E-13 0.355E-14 0.202E+02 0.597E+02 0.176E+02 0.292E-03 -.107E-01 0.149E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77038 10.18826 10.70094 0.106576 0.077667 -0.031719
6.80235 10.97565 9.35326 -0.124196 -0.231609 -0.168030
7.52990 12.08083 9.55051 0.072866 0.088602 0.058038
5.00765 7.65164 11.27990 -0.041959 -0.029307 0.019223
24.52071 10.17289 9.69508 -0.003031 0.031535 -0.031467
3.63859 11.89045 10.48959 -0.073388 0.057574 -0.021626
6.77092 10.51824 8.34897 0.030456 0.059688 0.155322
8.09686 12.55694 8.74577 0.005485 0.004909 -0.011346
7.59757 12.55420 10.53557 0.008510 0.009664 -0.026281
5.57088 6.73465 11.49461 0.022996 -0.030791 0.010158
4.64631 8.08708 12.22573 0.011013 -0.041350 0.008411
4.13602 7.40623 10.65402 0.016605 0.016116 -0.021297
25.59593 9.85487 9.70289 0.011135 -0.015011 0.002613
24.39365 10.71470 8.72864 -0.003483 -0.011772 0.037070
24.41910 10.87105 10.55726 -0.009102 -0.009366 -0.014591
2.54836 11.80544 10.36701 0.064325 0.022176 0.027124
3.85719 12.48478 11.39206 -0.042502 0.009035 -0.010352
4.06125 12.40398 9.60989 -0.019847 0.021769 0.023403
5.87685 8.55369 10.58278 0.028067 -0.029890 0.016091
23.77024 9.04385 9.79829 0.007081 -0.008137 0.005354
4.16280 10.56666 10.60819 -0.067608 0.008498 -0.026097
-----------------------------------------------------------------------------------
total drift: -0.002988 0.000691 -0.004373
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7293843314 eV
energy without entropy= -111.7108181255 energy(sigma->0) = -111.72319560
d Force = 0.1223633E-02[ 0.138E-04, 0.243E-02] d Energy = 0.1196495E-02 0.271E-04
d Force =-0.8496000E+00[-0.830E+00,-0.870E+00] d Ewald =-0.8496234E+00 0.234E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9762445E-03 (-0.1042000E-01)
number of electron 54.0000024 magnetization 1.7458242
augmentation part 2.3899358 magnetization 0.1694977
free energy = -0.111730355244E+03 energy without entropy= -0.111712644397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8593926E-04 (-0.2339396E-03)
number of electron 54.0000024 magnetization 1.7454462
augmentation part 2.3910028 magnetization 0.1877041
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3197
0.3197
free energy = -0.111730441184E+03 energy without entropy= -0.111710218170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9323730E-07 (-0.1992024E-04)
number of electron 54.0000024 magnetization 1.7452783
augmentation part 2.3899329 magnetization 0.1781795
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6026
0.7514 0.4537
free energy = -0.111730441277E+03 energy without entropy= -0.111711687808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2668140E-04 (-0.1258477E-04)
number of electron 54.0000024 magnetization 1.7456664
augmentation part 2.3891335 magnetization 0.1646218
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6295
0.8970 0.4958 0.4958
free energy = -0.111730467958E+03 energy without entropy= -0.111713331401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4249906E-04 (-0.8505441E-05)
number of electron 54.0000024 magnetization 1.7454465
augmentation part 2.3909066 magnetization 0.1854552
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7728
1.1597 1.1597 0.3860 0.3860
free energy = -0.111730425459E+03 energy without entropy= -0.111710673947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1818441E-04 (-0.7338307E-05)
number of electron 54.0000024 magnetization 1.7453765
augmentation part 2.3900295 magnetization 0.1754043
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
2.2503 2.2503 0.7790 0.3910 0.3910
free energy = -0.111730443644E+03 energy without entropy= -0.111711937351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5313344E-04 (-0.1173342E-04)
number of electron 54.0000024 magnetization 1.7454633
augmentation part 2.3896246 magnetization 0.1715519
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
2.1819 2.1819 0.8782 0.7360 0.3909 0.3909
free energy = -0.111730390510E+03 energy without entropy= -0.111712388246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6869404E-04 (-0.6436318E-05)
number of electron 54.0000024 magnetization 1.7453946
augmentation part 2.3901797 magnetization 0.1774092
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1256
2.1138 1.7150 1.7150 0.8979 0.3900 0.3900 0.6576
free energy = -0.111730459204E+03 energy without entropy= -0.111711692865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1417856E-04 (-0.7691166E-05)
number of electron 54.0000024 magnetization 1.7453969
augmentation part 2.3900169 magnetization 0.1745566
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
2.0179 2.0179 2.3014 0.3898 0.3898 0.8776 0.8776 0.6271
free energy = -0.111730473383E+03 energy without entropy= -0.111712080932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 10) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3530942E-05 (-0.5228636E-05)
number of electron 54.0000024 magnetization 1.7453969
augmentation part 2.3900169 magnetization 0.1745566
free energy = -0.111730476914E+03 energy without entropy= -0.111712099997E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3448 2 -59.1539 3 -59.4221 4 -59.9897 5 -59.2814
6 -60.0851 7 -42.5295 8 -42.5801 9 -42.5697 10 -42.2524
11 -42.3167 12 -42.2105 13 -42.1783 14 -41.4885 15 -41.4780
16 -42.3348 17 -42.3628 18 -42.3341 19 -81.0545 20 -79.7111
21 -81.0994
E-fermi : -4.5759 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 -25.9713 1.00000
2 -25.4888 1.00000
3 -24.4703 1.00000
4 -19.4088 1.00000
5 -17.5030 1.00000
6 -17.1434 1.00000
7 -15.7242 1.00000
8 -14.7459 1.00000
9 -13.3725 1.00000
10 -12.2317 1.00000
11 -11.9660 1.00000
12 -11.4502 1.00000
13 -11.3657 1.00000
14 -11.1598 1.00000
15 -10.9115 1.00000
16 -10.7381 1.00000
17 -10.4200 1.00000
18 -10.3634 1.00000
19 -9.5608 1.00000
20 -9.0660 1.00000
21 -8.1594 1.00000
22 -7.9020 1.00000
23 -7.8254 1.00000
24 -7.4152 1.00000
25 -7.2441 1.00000
26 -6.4674 1.00000
27 -5.4066 1.00000
28 -4.6770 0.87310
29 -2.1336 -0.00000
30 -0.7179 -0.00000
31 -0.5742 -0.00000
32 -0.3384 -0.00000
33 -0.2399 -0.00000
34 -0.1183 -0.00000
35 -0.0710 -0.00000
36 0.1264 -0.00000
37 0.1549 -0.00000
38 0.2129 -0.00000
39 0.2620 -0.00000
40 0.2967 -0.00000
41 0.3269 -0.00000
42 0.3613 -0.00000
43 0.4287 -0.00000
44 0.4600 -0.00000
45 0.4668 -0.00000
46 0.5106 -0.00000
47 0.5496 -0.00000
48 0.5524 -0.00000
49 0.5815 -0.00000
50 0.5965 -0.00000
51 0.6240 -0.00000
52 0.6331 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8800 1.00000
2 -25.3993 1.00000
3 -23.5747 1.00000
4 -19.3678 1.00000
5 -17.4735 1.00000
6 -17.1230 1.00000
7 -15.3970 1.00000
8 -14.6744 1.00000
9 -13.2685 1.00000
10 -12.1821 1.00000
11 -11.8995 1.00000
12 -11.3997 1.00000
13 -11.3289 1.00000
14 -11.1220 1.00000
15 -10.8961 1.00000
16 -10.3677 1.00000
17 -10.2675 1.00000
18 -10.0848 1.00000
19 -9.1291 1.00000
20 -8.8842 1.00000
21 -7.9909 1.00000
22 -7.8019 1.00000
23 -7.7405 1.00000
24 -7.3727 1.00000
25 -7.1484 1.00000
26 -5.0013 1.00519
27 -4.4729 0.12171
28 -3.1575 -0.00000
29 -2.0689 -0.00000
30 -0.6204 -0.00000
31 -0.4653 -0.00000
32 -0.2670 -0.00000
33 -0.1531 -0.00000
34 -0.0642 -0.00000
35 0.0872 -0.00000
36 0.1771 -0.00000
37 0.2138 -0.00000
38 0.2889 -0.00000
39 0.3142 -0.00000
40 0.3577 -0.00000
41 0.3894 -0.00000
42 0.4082 -0.00000
43 0.4706 -0.00000
44 0.4972 -0.00000
45 0.5099 -0.00000
46 0.5474 -0.00000
47 0.5817 -0.00000
48 0.5895 -0.00000
49 0.6061 -0.00000
50 0.6497 -0.00000
51 0.6567 -0.00000
52 0.6925 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.001 -0.004 0.020 -0.003
27.540 38.438 -0.003 0.015 -0.002 -0.005 0.028 -0.004
-0.002 -0.003 4.377 0.003 -0.000 8.167 0.005 -0.001
0.011 0.015 0.003 4.378 0.002 0.005 8.168 0.004
-0.001 -0.002 -0.000 0.002 4.376 -0.001 0.004 8.165
-0.004 -0.005 8.167 0.005 -0.001 15.246 0.009 -0.001
0.020 0.028 0.005 8.168 0.004 0.009 15.248 0.008
-0.003 -0.004 -0.001 0.004 8.165 -0.001 0.008 15.242
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.008 -0.016 -0.015 -0.015
27.457 38.324 -0.012 -0.011 -0.011 -0.022 -0.021 -0.022
-0.008 -0.012 4.356 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.347 -0.002 -0.003 8.110 -0.004
-0.008 -0.011 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.016 -0.022 8.126 -0.003 -0.004 15.171 -0.006 -0.007
-0.015 -0.021 -0.003 8.110 -0.004 -0.006 15.141 -0.008
-0.015 -0.022 -0.004 -0.004 8.125 -0.007 -0.008 15.168
total augmentation occupancy for first ion, spin component: 1
9.232 -4.613 -1.641 -1.534 -1.775 0.648 0.490 0.702
-4.613 2.604 1.151 0.948 1.237 -0.412 -0.248 -0.445
-1.641 1.151 5.178 -0.407 -0.416 -1.647 0.128 0.203
-1.534 0.948 -0.407 2.592 -0.537 0.127 -0.584 0.181
-1.775 1.237 -0.416 -0.537 4.981 0.203 0.181 -1.557
0.648 -0.412 -1.647 0.127 0.203 0.551 -0.033 -0.084
0.490 -0.248 0.128 -0.584 0.181 -0.033 0.156 -0.053
0.702 -0.445 0.203 0.181 -1.557 -0.084 -0.053 0.513
total augmentation occupancy for first ion, spin component: 2
0.566 -0.358 0.015 -0.049 0.016 -0.011 -0.018 -0.010
-0.358 0.292 0.062 0.258 0.063 -0.002 -0.009 -0.003
0.015 0.062 0.150 0.146 0.056 -0.043 -0.002 -0.004
-0.049 0.258 0.146 0.564 0.149 -0.005 -0.050 -0.004
0.016 0.063 0.056 0.149 0.150 -0.004 -0.001 -0.043
-0.011 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.001 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.14477 1778.85036 203.22793 214.94679 -345.69951 -320.41311
Hartree 1717.18290 2184.17922 1054.16723 111.80789 -276.57189 -231.79810
E(xc) -214.45170 -213.41063 -214.33940 0.77583 -0.02237 -0.30986
Local -3353.90842 -4503.64380 -1849.53660 -318.88592 618.89271 546.25948
n-local -85.97702 -84.07394 -95.15066 -1.76729 -3.11583 -1.54340
augment 13.14289 12.13072 16.43504 0.22305 0.67496 0.31860
Kinetic 848.92547 822.59698 880.70437 -7.23715 5.65488 7.38280
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9969649 -2.4269377 -3.5479368 -0.1368171 -0.1870501 -0.1035927
in kB -0.4001391 -0.3240321 -0.4737020 -0.0182671 -0.0249740 -0.0138311
external PRESSURE = -0.3992910 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.105E+03 -.561E+02 -.799E+02 0.105E+03 0.567E+02 0.780E+02 -.213E+00 -.597E+00 0.189E+01 0.183E-03 -.148E-02 -.133E-02
-.457E+02 0.293E+02 0.801E+02 0.442E+02 -.312E+02 -.792E+02 0.143E+01 0.173E+01 -.108E+01 0.205E-02 -.181E-02 -.312E-02
-.126E+03 -.129E+03 0.137E+02 0.126E+03 0.129E+03 -.137E+02 -.694E+00 -.586E+00 -.212E-01 0.488E-02 0.220E-02 -.567E-03
0.698E+02 0.167E+03 -.836E+02 -.740E+02 -.172E+03 0.868E+02 0.419E+01 0.484E+01 -.318E+01 -.367E-04 -.373E-02 -.515E-05
-.518E+02 -.112E+03 0.111E+02 0.529E+02 0.116E+03 -.114E+02 -.116E+01 -.423E+01 0.326E+00 -.406E-02 -.756E-02 -.903E-03
0.113E+03 -.165E+03 0.300E+01 -.116E+03 0.171E+03 -.369E+01 0.293E+01 -.641E+01 0.661E+00 -.345E-02 0.315E-02 0.260E-03
-.112E+02 0.226E+02 0.715E+02 0.111E+02 -.249E+02 -.763E+02 0.138E+00 0.230E+01 0.499E+01 0.359E-03 -.537E-03 -.792E-03
-.448E+02 -.382E+02 0.453E+02 0.477E+02 0.407E+02 -.496E+02 -.297E+01 -.247E+01 0.422E+01 0.742E-03 0.244E-03 -.130E-03
-.250E+02 -.436E+02 -.493E+02 0.254E+02 0.461E+02 0.544E+02 -.364E+00 -.248E+01 -.513E+01 0.766E-03 0.599E-03 0.114E-03
-.265E+02 0.734E+02 -.220E+02 0.295E+02 -.783E+02 0.231E+02 -.294E+01 0.479E+01 -.111E+01 -.461E-04 -.268E-03 -.901E-04
0.278E+02 0.370E+01 -.709E+02 -.297E+02 -.160E+01 0.757E+02 0.189E+01 -.214E+01 -.484E+01 -.115E-03 -.660E-03 0.868E-04
0.587E+02 0.419E+02 0.275E+02 -.632E+02 -.431E+02 -.307E+02 0.449E+01 0.127E+01 0.320E+01 0.177E-04 -.520E-03 -.453E-04
-.595E+02 0.786E+01 0.768E+00 0.644E+02 -.932E+01 -.725E+00 -.487E+01 0.145E+01 -.393E-01 -.143E-02 -.571E-03 0.997E-04
0.557E+01 -.379E+02 0.530E+02 -.620E+01 0.404E+02 -.576E+02 0.634E+00 -.255E+01 0.461E+01 -.427E-03 -.116E-02 0.884E-03
0.439E+01 -.462E+02 -.454E+02 -.491E+01 0.495E+02 0.495E+02 0.513E+00 -.330E+01 -.413E+01 -.302E-03 -.114E-02 -.624E-03
0.777E+02 -.145E+02 0.766E+01 -.833E+02 0.141E+02 -.827E+01 0.563E+01 0.430E+00 0.638E+00 -.315E-03 0.402E-03 0.101E-03
0.461E+01 -.563E+02 -.551E+02 -.358E+01 0.593E+02 0.597E+02 -.107E+01 -.306E+01 -.458E+01 -.660E-03 0.507E-03 -.107E-03
-.203E+01 -.534E+02 0.525E+02 0.413E+01 0.561E+02 -.569E+02 -.211E+01 -.265E+01 0.447E+01 -.594E-03 0.479E-03 0.755E-04
-.160E+03 0.127E+03 0.632E+02 0.185E+03 -.136E+03 -.842E+02 -.256E+02 0.927E+01 0.211E+02 -.164E-02 -.714E-02 -.719E-04
0.131E+03 0.163E+03 -.140E+02 -.154E+03 -.199E+03 0.172E+02 0.230E+02 0.354E+02 -.323E+01 0.188E-02 -.116E-03 0.194E-03
0.144E+03 0.551E+02 -.268E+02 -.161E+03 -.836E+02 0.279E+02 0.174E+02 0.286E+02 -.107E+01 -.632E-02 0.308E-02 -.199E-02
-----------------------------------------------------------------------------------------------
-.202E+02 -.596E+02 -.177E+02 0.853E-13 0.426E-13 0.462E-13 0.202E+02 0.596E+02 0.177E+02 -.851E-02 -.161E-01 -.796E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76992 10.18958 10.70201 0.097139 0.057742 -0.030716
6.80127 10.97448 9.35340 -0.055750 -0.138652 -0.112275
7.53164 12.07984 9.55097 0.009018 0.017257 0.013674
5.00811 7.65054 11.27957 -0.041749 -0.022676 0.013310
24.52091 10.17253 9.69439 -0.002239 0.042821 -0.019665
3.63739 11.89189 10.49000 -0.078101 0.054045 -0.033563
6.77219 10.51600 8.35095 0.027370 0.045958 0.120904
8.09844 12.55372 8.74481 0.010419 0.005798 -0.008129
7.59740 12.55659 10.53397 0.011021 0.007445 -0.010603
5.57330 6.73472 11.49249 0.022198 -0.043324 0.012983
4.64719 8.08432 12.22577 0.002098 -0.039377 0.022232
4.13681 7.40546 10.65330 0.012183 0.010719 -0.019509
25.59635 9.85474 9.70328 0.006476 -0.012610 0.003779
24.39322 10.71498 8.72874 -0.002372 -0.009244 0.029260
24.41882 10.87074 10.55713 -0.004278 -0.018734 -0.021818
2.54736 11.80580 10.36731 0.060335 0.023293 0.025538
3.85496 12.48663 11.39171 -0.037731 0.014292 0.009629
4.05955 12.40661 9.61099 -0.017491 0.020956 0.014695
5.87543 8.55453 10.58392 0.043441 -0.004359 0.004364
23.77063 9.04362 9.79824 0.004278 -0.014853 0.006601
4.16262 10.56877 10.60805 -0.066263 0.003504 -0.020690
-----------------------------------------------------------------------------------
total drift: -0.001639 -0.003071 -0.004584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7304769138 eV
energy without entropy= -111.7120999974 energy(sigma->0) = -111.72435128
d Force = 0.1081814E-02[ 0.874E-03, 0.129E-02] d Energy = 0.1092582E-02-0.108E-04
d Force = 0.2248231E+00[ 0.227E+00, 0.222E+00] d Ewald = 0.2248221E+00 0.102E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001093 1 .order -0.001082 -0.001290 -0.000874
(g-gl).g = 0.957E-02 g.g = 0.960E-02 gl.gl = 0.536E-02
g(Force) = 0.960E-02 g(Stress)= 0.000E+00 ortho = 0.205E-04
gamma = 1.78424
trial = 0.13385
opt step = 0.41547 (harmonic = 0.41547) maximal distance =0.00816833
next E = -111.731386 (d E = -0.00200)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4041131E-03 (-0.4614739E-01)
number of electron 54.0000026 magnetization 1.7464142
augmentation part 2.3904613 magnetization 0.1625269
free energy = -0.111730877496E+03 energy without entropy= -0.111714208836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3885322E-03 (-0.1030024E-02)
number of electron 54.0000026 magnetization 1.7456389
augmentation part 2.3927710 magnetization 0.2012315
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3172
0.3172
free energy = -0.111731266028E+03 energy without entropy= -0.111709321318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1783205E-04 (-0.8758510E-04)
number of electron 54.0000026 magnetization 1.7453610
augmentation part 2.3904596 magnetization 0.1805181
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6044
0.7674 0.4413
free energy = -0.111731248196E+03 energy without entropy= -0.111712418885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1197599E-03 (-0.5378411E-04)
number of electron 54.0000027 magnetization 1.7462042
augmentation part 2.3888550 magnetization 0.1531175
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6331
0.8962 0.5016 0.5016
free energy = -0.111731367956E+03 energy without entropy= -0.111715844594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1732264E-03 (-0.3771921E-04)
number of electron 54.0000026 magnetization 1.7457663
augmentation part 2.3925362 magnetization 0.1965562
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7856
1.1823 1.1823 0.3888 0.3888
free energy = -0.111731194730E+03 energy without entropy= -0.111710202739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4051874E-04 (-0.3232138E-04)
number of electron 54.0000026 magnetization 1.7457994
augmentation part 2.3905544 magnetization 0.1737862
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
2.2535 2.2535 0.7795 0.3919 0.3919
free energy = -0.111731235248E+03 energy without entropy= -0.111713061577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1896477E-03 (-0.4936850E-04)
number of electron 54.0000026 magnetization 1.7460191
augmentation part 2.3899088 magnetization 0.1681465
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
2.2068 2.2068 0.8737 0.7273 0.3923 0.3923
free energy = -0.111731045601E+03 energy without entropy= -0.111713643766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2385134E-03 (-0.2692016E-04)
number of electron 54.0000026 magnetization 1.7458467
augmentation part 2.3909916 magnetization 0.1795921
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
2.1087 1.7104 1.7104 0.9047 0.3913 0.3913 0.6592
free energy = -0.111731284114E+03 energy without entropy= -0.111712374790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5534324E-04 (-0.3402482E-04)
number of electron 54.0000026 magnetization 1.7458424
augmentation part 2.3906584 magnetization 0.1736636
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
2.0156 2.0156 2.2978 0.3911 0.3911 0.8810 0.8810 0.6269
free energy = -0.111731339457E+03 energy without entropy= -0.111713202272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 10) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1136384E-04 (-0.2214377E-04)
number of electron 54.0000026 magnetization 1.7458848
augmentation part 2.3905903 magnetization 0.1733084
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
2.3150 2.3150 2.3704 0.9909 0.9909 0.3912 0.3912 0.7117 0.6393
free energy = -0.111731350821E+03 energy without entropy= -0.111713248566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1776085E-04 (-0.1917946E-04)
number of electron 54.0000026 magnetization 1.7459036
augmentation part 2.3907131 magnetization 0.1752774
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
2.3842 2.3842 2.3943 1.0814 1.0814 0.3912 0.3912 0.8784 0.6774 0.6276
free energy = -0.111731333060E+03 energy without entropy= -0.111712973198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9267589E-04 (-0.1483264E-05)
number of electron 54.0000026 magnetization 1.7459040
augmentation part 2.3907759 magnetization 0.1759828
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
2.3986 2.3986 2.4169 1.2589 1.2589 0.3912 0.3912 0.8384 0.8384 0.7026
0.6166
free energy = -0.111731425736E+03 energy without entropy= -0.111712994708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 13) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1650061E-04 (-0.2315097E-06)
number of electron 54.0000026 magnetization 1.7459158
augmentation part 2.3907269 magnetization 0.1752756
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
2.3914 2.3914 2.4577 1.3584 1.3584 1.0125 1.0125 0.3912 0.3912 0.6641
0.6641 0.6140
free energy = -0.111731442237E+03 energy without entropy= -0.111713099898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7433094E-05 (-0.3310335E-07)
number of electron 54.0000026 magnetization 1.7459158
augmentation part 2.3907269 magnetization 0.1752756
free energy = -0.111731449670E+03 energy without entropy= -0.111713118310E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3415 2 -59.1518 3 -59.4253 4 -59.9835 5 -59.2849
6 -60.0796 7 -42.5512 8 -42.5772 9 -42.5840 10 -42.2539
11 -42.3199 12 -42.2091 13 -42.1800 14 -41.4884 15 -41.4765
16 -42.3317 17 -42.3695 18 -42.3315 19 -81.0476 20 -79.7163
21 -81.0961
E-fermi : -4.5797 XC(G=0): -0.2829 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9689 1.00000
2 -25.4886 1.00000
3 -24.4783 1.00000
4 -19.3912 1.00000
5 -17.5062 1.00000
6 -17.1416 1.00000
7 -15.7236 1.00000
8 -14.7563 1.00000
9 -13.3762 1.00000
10 -12.2338 1.00000
11 -11.9630 1.00000
12 -11.4462 1.00000
13 -11.3621 1.00000
14 -11.1604 1.00000
15 -10.9161 1.00000
16 -10.7450 1.00000
17 -10.4152 1.00000
18 -10.3632 1.00000
19 -9.5654 1.00000
20 -9.0727 1.00000
21 -8.1586 1.00000
22 -7.8926 1.00000
23 -7.8205 1.00000
24 -7.3989 1.00000
25 -7.2384 1.00000
26 -6.4726 1.00000
27 -5.4088 1.00000
28 -4.6808 0.87298
29 -2.1469 -0.00000
30 -0.7180 -0.00000
31 -0.5709 -0.00000
32 -0.3367 -0.00000
33 -0.2386 -0.00000
34 -0.1175 -0.00000
35 -0.0663 -0.00000
36 0.1390 -0.00000
37 0.1655 -0.00000
38 0.2197 -0.00000
39 0.2694 -0.00000
40 0.3005 -0.00000
41 0.3490 -0.00000
42 0.3685 -0.00000
43 0.4329 -0.00000
44 0.4705 -0.00000
45 0.4773 -0.00000
46 0.5251 -0.00000
47 0.5633 -0.00000
48 0.5735 -0.00000
49 0.5856 -0.00000
50 0.6138 -0.00000
51 0.6384 -0.00000
52 0.6518 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8774 1.00000
2 -25.3989 1.00000
3 -23.5822 1.00000
4 -19.3501 1.00000
5 -17.4766 1.00000
6 -17.1211 1.00000
7 -15.3962 1.00000
8 -14.6852 1.00000
9 -13.2721 1.00000
10 -12.1841 1.00000
11 -11.8962 1.00000
12 -11.3940 1.00000
13 -11.3270 1.00000
14 -11.1227 1.00000
15 -10.9007 1.00000
16 -10.3639 1.00000
17 -10.2670 1.00000
18 -10.0910 1.00000
19 -9.1334 1.00000
20 -8.8911 1.00000
21 -7.9851 1.00000
22 -7.7942 1.00000
23 -7.7362 1.00000
24 -7.3565 1.00000
25 -7.1424 1.00000
26 -5.0038 1.00532
27 -4.4767 0.12170
28 -3.1620 -0.00000
29 -2.0817 -0.00000
30 -0.6211 -0.00000
31 -0.4638 -0.00000
32 -0.2711 -0.00000
33 -0.1569 -0.00000
34 -0.0702 -0.00000
35 0.0846 -0.00000
36 0.1595 -0.00000
37 0.2034 -0.00000
38 0.2748 -0.00000
39 0.2997 -0.00000
40 0.3459 -0.00000
41 0.3797 -0.00000
42 0.3933 -0.00000
43 0.4607 -0.00000
44 0.4800 -0.00000
45 0.4945 -0.00000
46 0.5299 -0.00000
47 0.5694 -0.00000
48 0.5716 -0.00000
49 0.5901 -0.00000
50 0.6303 -0.00000
51 0.6378 -0.00000
52 0.6761 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.001 -0.004 0.020 -0.003
27.539 38.437 -0.003 0.015 -0.002 -0.005 0.028 -0.004
-0.002 -0.003 4.377 0.003 -0.000 8.167 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.168 0.004
-0.001 -0.002 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.004 -0.005 8.167 0.005 -0.000 15.246 0.009 -0.001
0.020 0.028 0.005 8.168 0.004 0.009 15.248 0.008
-0.003 -0.004 -0.000 0.004 8.164 -0.001 0.008 15.242
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.008 -0.008 -0.008 -0.016 -0.015 -0.015
27.456 38.323 -0.012 -0.011 -0.011 -0.022 -0.020 -0.021
-0.008 -0.012 4.356 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.347 -0.002 -0.003 8.110 -0.004
-0.008 -0.011 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.020 -0.003 8.110 -0.004 -0.006 15.141 -0.008
-0.015 -0.021 -0.004 -0.004 8.125 -0.007 -0.008 15.168
total augmentation occupancy for first ion, spin component: 1
9.227 -4.609 -1.627 -1.544 -1.775 0.642 0.494 0.702
-4.609 2.601 1.142 0.954 1.238 -0.409 -0.250 -0.445
-1.627 1.142 5.164 -0.411 -0.415 -1.642 0.129 0.203
-1.544 0.954 -0.411 2.600 -0.537 0.128 -0.586 0.180
-1.775 1.238 -0.415 -0.537 4.979 0.202 0.181 -1.557
0.642 -0.409 -1.642 0.128 0.202 0.549 -0.033 -0.084
0.494 -0.250 0.129 -0.586 0.181 -0.033 0.157 -0.053
0.702 -0.445 0.203 0.180 -1.557 -0.084 -0.053 0.513
total augmentation occupancy for first ion, spin component: 2
0.566 -0.358 0.015 -0.049 0.016 -0.012 -0.018 -0.010
-0.358 0.292 0.062 0.259 0.063 -0.002 -0.009 -0.003
0.015 0.062 0.150 0.146 0.056 -0.043 -0.002 -0.004
-0.049 0.259 0.146 0.565 0.149 -0.005 -0.051 -0.004
0.016 0.063 0.056 0.149 0.150 -0.004 -0.001 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.051 -0.001 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.27537 1778.73924 202.72019 213.92482 -345.11957 -320.27246
Hartree 1717.25772 2184.25519 1053.55348 111.24313 -276.30558 -231.51553
E(xc) -214.45981 -213.41761 -214.35339 0.77409 -0.02125 -0.30837
Local -3354.12540 -4503.60807 -1848.35625 -317.44629 618.19533 545.69479
n-local -86.03244 -84.12691 -95.17669 -1.77668 -3.10063 -1.56936
augment 13.15416 12.13350 16.44124 0.22731 0.66263 0.33532
Kinetic 848.98568 822.52430 880.87607 -7.14093 5.46268 7.45932
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0005736 -2.5562250 -3.3511957 -0.1945456 -0.2263740 -0.1762994
in kB -0.4006209 -0.3412938 -0.4474342 -0.0259747 -0.0302243 -0.0235386
external PRESSURE = -0.3964496 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.104E+03 -.560E+02 -.805E+02 0.105E+03 0.567E+02 0.785E+02 -.229E+00 -.653E+00 0.195E+01 0.834E-03 -.119E-03 0.281E-03
-.456E+02 0.285E+02 0.802E+02 0.441E+02 -.302E+02 -.791E+02 0.154E+01 0.176E+01 -.101E+01 0.510E-03 -.625E-03 0.442E-03
-.126E+03 -.128E+03 0.136E+02 0.126E+03 0.128E+03 -.136E+02 -.764E+00 -.596E+00 -.816E-01 0.460E-03 -.379E-03 0.396E-03
0.698E+02 0.168E+03 -.834E+02 -.740E+02 -.173E+03 0.866E+02 0.418E+01 0.487E+01 -.317E+01 0.788E-03 -.836E-04 -.179E-03
-.519E+02 -.112E+03 0.113E+02 0.531E+02 0.116E+03 -.117E+02 -.116E+01 -.422E+01 0.382E+00 0.790E-04 0.617E-03 -.182E-03
0.114E+03 -.165E+03 0.297E+01 -.117E+03 0.171E+03 -.367E+01 0.294E+01 -.640E+01 0.649E+00 0.420E-03 0.120E-03 0.510E-03
-.115E+02 0.228E+02 0.715E+02 0.114E+02 -.252E+02 -.765E+02 0.114E+00 0.233E+01 0.502E+01 0.186E-03 -.138E-03 0.130E-03
-.448E+02 -.379E+02 0.455E+02 0.478E+02 0.404E+02 -.497E+02 -.296E+01 -.244E+01 0.424E+01 0.105E-03 -.998E-04 0.104E-03
-.248E+02 -.439E+02 -.491E+02 0.252E+02 0.464E+02 0.543E+02 -.344E+00 -.253E+01 -.513E+01 0.432E-04 -.502E-04 0.644E-04
-.268E+02 0.734E+02 -.217E+02 0.298E+02 -.783E+02 0.229E+02 -.297E+01 0.478E+01 -.110E+01 0.177E-03 0.238E-04 -.804E-04
0.278E+02 0.385E+01 -.709E+02 -.297E+02 -.175E+01 0.759E+02 0.189E+01 -.214E+01 -.486E+01 0.167E-03 0.253E-04 -.148E-04
0.587E+02 0.419E+02 0.276E+02 -.632E+02 -.431E+02 -.308E+02 0.449E+01 0.127E+01 0.321E+01 0.161E-03 -.358E-04 -.497E-04
-.595E+02 0.783E+01 0.678E+00 0.644E+02 -.928E+01 -.626E+00 -.487E+01 0.144E+01 -.508E-01 0.881E-04 0.227E-04 -.166E-04
0.564E+01 -.380E+02 0.530E+02 -.628E+01 0.405E+02 -.576E+02 0.643E+00 -.256E+01 0.461E+01 -.483E-04 0.979E-04 -.130E-03
0.444E+01 -.462E+02 -.454E+02 -.495E+01 0.495E+02 0.495E+02 0.516E+00 -.329E+01 -.412E+01 -.184E-04 0.792E-04 0.248E-04
0.777E+02 -.144E+02 0.767E+01 -.833E+02 0.140E+02 -.828E+01 0.563E+01 0.443E+00 0.640E+00 0.447E-04 0.404E-04 0.965E-04
0.469E+01 -.563E+02 -.551E+02 -.366E+01 0.594E+02 0.597E+02 -.106E+01 -.308E+01 -.459E+01 0.111E-03 0.515E-04 0.741E-04
-.204E+01 -.536E+02 0.524E+02 0.414E+01 0.563E+02 -.569E+02 -.211E+01 -.267E+01 0.447E+01 0.925E-04 0.446E-04 0.145E-03
-.159E+03 0.126E+03 0.628E+02 0.185E+03 -.135E+03 -.839E+02 -.256E+02 0.908E+01 0.211E+02 0.100E-02 -.799E-04 0.205E-03
0.131E+03 0.164E+03 -.141E+02 -.154E+03 -.199E+03 0.174E+02 0.230E+02 0.354E+02 -.329E+01 -.440E-03 -.269E-03 0.897E-04
0.143E+03 0.550E+02 -.266E+02 -.161E+03 -.836E+02 0.276E+02 0.173E+02 0.286E+02 -.963E+00 0.126E-02 0.131E-03 0.666E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.594E+02 -.179E+02 -.568E-13 0.995E-13 0.142E-13 0.202E+02 0.594E+02 0.179E+02 0.602E-02 -.626E-03 0.258E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76896 10.19236 10.70425 0.075204 0.021367 -0.037327
6.79899 10.97203 9.35369 0.087040 0.052152 0.005629
7.53531 12.07775 9.55192 -0.118395 -0.127433 -0.078695
5.00907 7.64823 11.27888 -0.040430 -0.011609 0.000844
24.52133 10.17178 9.69292 0.001078 0.064510 0.020696
3.63488 11.89490 10.49087 -0.093502 0.050923 -0.058414
6.77488 10.51129 8.35512 0.021159 0.015270 0.048544
8.10176 12.54693 8.74278 0.020742 0.006668 -0.000643
7.59704 12.56160 10.53058 0.016497 0.002197 0.020959
5.57839 6.73489 11.48806 0.020119 -0.069393 0.018606
4.64905 8.07851 12.22584 -0.016424 -0.036566 0.051117
4.13846 7.40383 10.65178 0.003124 -0.001288 -0.015702
25.59725 9.85446 9.70409 -0.003836 -0.007527 0.001765
24.39231 10.71558 8.72893 0.001112 -0.008838 0.013182
24.41822 10.87008 10.55685 0.003791 -0.034982 -0.038817
2.54526 11.80656 10.36794 0.053096 0.025074 0.022595
3.85026 12.49054 11.39097 -0.028276 0.024617 0.051129
4.05596 12.41215 9.61330 -0.013095 0.018132 -0.002790
5.87243 8.55628 10.58632 0.075037 0.049917 -0.018574
23.77147 9.04314 9.79813 -0.000393 -0.026555 0.003121
4.16224 10.57322 10.60776 -0.063648 -0.006638 -0.007227
-----------------------------------------------------------------------------------
total drift: 0.000923 0.005187 -0.007498
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7314496699 eV
energy without entropy= -111.7131183097 energy(sigma->0) = -111.72533922
d Force = 0.9511363E-03[ 0.631E-04, 0.184E-02] d Energy = 0.9727561E-03-0.216E-04
d Force = 0.4882891E+00[ 0.499E+00, 0.478E+00] d Ewald = 0.4882789E+00 0.102E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8183365E-03 (-0.7543625E-02)
number of electron 54.0000028 magnetization 1.7465314
augmentation part 2.3904352 magnetization 0.1677759
free energy = -0.111732260573E+03 energy without entropy= -0.111714908638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8251554E-05 (-0.1760053E-03)
number of electron 54.0000028 magnetization 1.7461204
augmentation part 2.3917117 magnetization 0.1908517
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2986
0.2986
free energy = -0.111732268825E+03 energy without entropy= -0.111711738569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8060323E-05 (-0.2070109E-04)
number of electron 54.0000028 magnetization 1.7458454
augmentation part 2.3906536 magnetization 0.1803623
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6371
0.8311 0.4432
free energy = -0.111732260765E+03 energy without entropy= -0.111713337816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4007020E-04 (-0.1366742E-04)
number of electron 54.0000028 magnetization 1.7463165
augmentation part 2.3893109 magnetization 0.1599498
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6784
1.1559 0.4397 0.4397
free energy = -0.111732300835E+03 energy without entropy= -0.111715900451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5656875E-04 (-0.1037247E-04)
number of electron 54.0000028 magnetization 1.7461426
augmentation part 2.3913898 magnetization 0.1840947
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8125
1.5991 0.8742 0.3882 0.3882
free energy = -0.111732244266E+03 energy without entropy= -0.111712789862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5879928E-04 (-0.5050774E-05)
number of electron 54.0000028 magnetization 1.7461809
augmentation part 2.3905674 magnetization 0.1751599
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0498
1.8485 1.8485 0.7716 0.3903 0.3903
free energy = -0.111732303065E+03 energy without entropy= -0.111713981279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 7) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8371991E-05 (-0.2374657E-05)
number of electron 54.0000028 magnetization 1.7461809
augmentation part 2.3905674 magnetization 0.1751599
free energy = -0.111732311437E+03 energy without entropy= -0.111714065431E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1493 3 -59.4255 4 -59.9841 5 -59.2847
6 -60.0754 7 -42.5609 8 -42.5689 9 -42.5744 10 -42.2502
11 -42.3212 12 -42.2137 13 -42.1781 14 -41.4869 15 -41.4896
16 -42.3432 17 -42.3640 18 -42.3334 19 -81.0445 20 -79.7159
21 -81.0872
E-fermi : -4.5799 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 -25.9582 1.00000
2 -25.4792 1.00000
3 -24.4739 1.00000
4 -19.3973 1.00000
5 -17.5054 1.00000
6 -17.1411 1.00000
7 -15.7263 1.00000
8 -14.7550 1.00000
9 -13.3729 1.00000
10 -12.2295 1.00000
11 -11.9611 1.00000
12 -11.4416 1.00000
13 -11.3596 1.00000
14 -11.1579 1.00000
15 -10.9150 1.00000
16 -10.7452 1.00000
17 -10.4191 1.00000
18 -10.3654 1.00000
19 -9.5638 1.00000
20 -9.0688 1.00000
21 -8.1576 1.00000
22 -7.8883 1.00000
23 -7.8203 1.00000
24 -7.4000 1.00000
25 -7.2352 1.00000
26 -6.4747 1.00000
27 -5.4103 1.00000
28 -4.6811 0.87352
29 -2.1422 -0.00000
30 -0.7176 -0.00000
31 -0.5730 -0.00000
32 -0.3353 -0.00000
33 -0.2411 -0.00000
34 -0.1175 -0.00000
35 -0.0707 -0.00000
36 0.1398 -0.00000
37 0.1665 -0.00000
38 0.2206 -0.00000
39 0.2748 -0.00000
40 0.3036 -0.00000
41 0.3540 -0.00000
42 0.3700 -0.00000
43 0.4295 -0.00000
44 0.4708 -0.00000
45 0.4811 -0.00000
46 0.5296 -0.00000
47 0.5723 -0.00000
48 0.5770 -0.00000
49 0.5960 -0.00000
50 0.6175 -0.00000
51 0.6395 -0.00000
52 0.6544 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8666 1.00000
2 -25.3892 1.00000
3 -23.5768 1.00000
4 -19.3561 1.00000
5 -17.4759 1.00000
6 -17.1206 1.00000
7 -15.3990 1.00000
8 -14.6840 1.00000
9 -13.2685 1.00000
10 -12.1797 1.00000
11 -11.8942 1.00000
12 -11.3901 1.00000
13 -11.3238 1.00000
14 -11.1204 1.00000
15 -10.8997 1.00000
16 -10.3677 1.00000
17 -10.2694 1.00000
18 -10.0919 1.00000
19 -9.1315 1.00000
20 -8.8874 1.00000
21 -7.9835 1.00000
22 -7.7903 1.00000
23 -7.7360 1.00000
24 -7.3569 1.00000
25 -7.1389 1.00000
26 -5.0044 1.00527
27 -4.4767 0.12121
28 -3.1626 -0.00000
29 -2.0767 -0.00000
30 -0.6215 -0.00000
31 -0.4634 -0.00000
32 -0.2718 -0.00000
33 -0.1551 -0.00000
34 -0.0702 -0.00000
35 0.0828 -0.00000
36 0.1600 -0.00000
37 0.2051 -0.00000
38 0.2704 -0.00000
39 0.2973 -0.00000
40 0.3464 -0.00000
41 0.3803 -0.00000
42 0.3919 -0.00000
43 0.4598 -0.00000
44 0.4843 -0.00000
45 0.4973 -0.00000
46 0.5333 -0.00000
47 0.5660 -0.00000
48 0.5726 -0.00000
49 0.5864 -0.00000
50 0.6308 -0.00000
51 0.6389 -0.00000
52 0.6756 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.001 -0.004 0.020 -0.002
27.539 38.437 -0.003 0.015 -0.002 -0.005 0.028 -0.004
-0.002 -0.003 4.377 0.003 -0.000 8.167 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.168 0.004
-0.001 -0.002 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.004 -0.005 8.167 0.005 -0.000 15.246 0.009 -0.001
0.020 0.028 0.005 8.168 0.004 0.009 15.248 0.008
-0.002 -0.004 -0.000 0.004 8.164 -0.001 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.008 -0.008 -0.008 -0.016 -0.015 -0.015
27.456 38.322 -0.012 -0.011 -0.011 -0.022 -0.020 -0.021
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.347 -0.002 -0.003 8.110 -0.004
-0.008 -0.011 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.020 -0.003 8.110 -0.004 -0.006 15.140 -0.008
-0.015 -0.021 -0.004 -0.004 8.124 -0.007 -0.008 15.167
total augmentation occupancy for first ion, spin component: 1
9.216 -4.602 -1.629 -1.547 -1.762 0.643 0.495 0.697
-4.602 2.597 1.144 0.955 1.230 -0.409 -0.250 -0.442
-1.629 1.144 5.160 -0.412 -0.411 -1.641 0.129 0.201
-1.547 0.955 -0.412 2.602 -0.539 0.129 -0.587 0.181
-1.762 1.230 -0.411 -0.539 4.966 0.200 0.181 -1.552
0.643 -0.409 -1.641 0.129 0.200 0.548 -0.033 -0.083
0.495 -0.250 0.129 -0.587 0.181 -0.033 0.157 -0.053
0.697 -0.442 0.201 0.181 -1.552 -0.083 -0.053 0.511
total augmentation occupancy for first ion, spin component: 2
0.566 -0.358 0.015 -0.049 0.016 -0.012 -0.018 -0.010
-0.358 0.292 0.062 0.259 0.063 -0.002 -0.009 -0.003
0.015 0.062 0.150 0.146 0.056 -0.043 -0.002 -0.004
-0.049 0.259 0.146 0.565 0.149 -0.005 -0.051 -0.004
0.016 0.063 0.056 0.149 0.150 -0.004 -0.001 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.051 -0.001 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.36298 1778.53267 202.27037 213.82138 -344.83677 -320.12570
Hartree 1717.31908 2184.06136 1053.21752 111.03460 -276.29569 -231.35186
E(xc) -214.46052 -213.41914 -214.35727 0.77345 -0.02123 -0.30627
Local -3354.25075 -4503.17160 -1847.62852 -317.11135 618.05895 545.25267
n-local -86.05802 -84.12351 -95.16933 -1.76995 -3.07943 -1.61666
augment 13.15060 12.12633 16.43921 0.22807 0.64950 0.35506
Kinetic 848.98426 822.48057 880.95407 -7.12299 5.31876 7.61061
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0082129 -2.5691811 -3.3298034 -0.1467936 -0.2059147 -0.1821399
in kB -0.4016409 -0.3430236 -0.4445780 -0.0195991 -0.0274927 -0.0243184
external PRESSURE = -0.3964142 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.104E+03 -.561E+02 -.806E+02 0.104E+03 0.567E+02 0.786E+02 -.289E+00 -.651E+00 0.196E+01 -.132E-02 -.167E-02 -.529E-03
-.453E+02 0.285E+02 0.801E+02 0.439E+02 -.303E+02 -.791E+02 0.156E+01 0.175E+01 -.992E+00 0.131E-02 0.585E-03 -.257E-02
-.126E+03 -.128E+03 0.135E+02 0.127E+03 0.128E+03 -.135E+02 -.751E+00 -.552E+00 -.795E-01 0.232E-02 0.385E-02 -.267E-03
0.697E+02 0.168E+03 -.832E+02 -.739E+02 -.173E+03 0.864E+02 0.419E+01 0.488E+01 -.317E+01 -.482E-03 -.129E-02 0.240E-03
-.518E+02 -.112E+03 0.114E+02 0.530E+02 0.116E+03 -.118E+02 -.116E+01 -.424E+01 0.397E+00 -.344E-02 -.483E-02 0.538E-02
0.113E+03 -.164E+03 0.298E+01 -.116E+03 0.171E+03 -.368E+01 0.296E+01 -.638E+01 0.666E+00 0.107E-02 -.217E-02 -.135E-03
-.115E+02 0.230E+02 0.715E+02 0.114E+02 -.253E+02 -.765E+02 0.108E+00 0.235E+01 0.503E+01 0.184E-03 -.268E-03 -.121E-02
-.448E+02 -.378E+02 0.454E+02 0.478E+02 0.403E+02 -.497E+02 -.296E+01 -.244E+01 0.423E+01 0.157E-03 0.604E-03 -.103E-04
-.248E+02 -.440E+02 -.490E+02 0.251E+02 0.466E+02 0.541E+02 -.342E+00 -.255E+01 -.510E+01 0.459E-03 0.378E-03 -.573E-04
-.269E+02 0.734E+02 -.217E+02 0.299E+02 -.782E+02 0.228E+02 -.297E+01 0.477E+01 -.109E+01 -.150E-03 -.233E-03 0.179E-03
0.277E+02 0.391E+01 -.710E+02 -.296E+02 -.182E+01 0.759E+02 0.189E+01 -.213E+01 -.487E+01 -.170E-03 -.147E-03 0.174E-04
0.586E+02 0.418E+02 0.276E+02 -.631E+02 -.431E+02 -.309E+02 0.449E+01 0.127E+01 0.321E+01 -.185E-03 -.215E-03 0.536E-04
-.595E+02 0.785E+01 0.654E+00 0.644E+02 -.929E+01 -.596E+00 -.487E+01 0.144E+01 -.533E-01 -.939E-03 -.317E-03 -.821E-04
0.567E+01 -.380E+02 0.530E+02 -.632E+01 0.406E+02 -.576E+02 0.647E+00 -.257E+01 0.462E+01 0.112E-03 -.610E-03 0.817E-03
0.446E+01 -.462E+02 -.455E+02 -.498E+01 0.495E+02 0.496E+02 0.519E+00 -.329E+01 -.413E+01 -.731E-03 -.492E-03 0.152E-03
0.778E+02 -.143E+02 0.765E+01 -.834E+02 0.139E+02 -.828E+01 0.565E+01 0.452E+00 0.639E+00 -.685E-03 -.325E-03 -.126E-03
0.471E+01 -.563E+02 -.551E+02 -.368E+01 0.594E+02 0.597E+02 -.106E+01 -.307E+01 -.459E+01 0.246E-03 0.618E-04 0.356E-03
-.209E+01 -.536E+02 0.524E+02 0.419E+01 0.563E+02 -.569E+02 -.211E+01 -.267E+01 0.447E+01 0.365E-03 -.773E-04 -.511E-03
-.159E+03 0.126E+03 0.625E+02 0.184E+03 -.135E+03 -.835E+02 -.255E+02 0.906E+01 0.210E+02 0.957E-03 -.772E-02 -.258E-02
0.130E+03 0.164E+03 -.141E+02 -.153E+03 -.199E+03 0.174E+02 0.230E+02 0.354E+02 -.330E+01 -.153E-02 0.156E-02 0.110E-02
0.143E+03 0.549E+02 -.266E+02 -.160E+03 -.835E+02 0.275E+02 0.173E+02 0.286E+02 -.951E+00 -.125E-02 -.510E-02 -.653E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.594E+02 -.179E+02 0.568E-13 -.568E-13 0.320E-13 0.202E+02 0.594E+02 0.179E+02 -.371E-02 -.184E-01 -.437E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76929 10.19360 10.70475 0.034338 0.021885 -0.031152
6.79893 10.97158 9.35385 0.068745 0.022999 0.029909
7.53560 12.07580 9.55156 -0.072904 -0.044430 -0.063535
5.00907 7.64725 11.27863 -0.005883 -0.007734 0.000265
24.52149 10.17209 9.69256 0.002785 0.032470 0.008311
3.63307 11.89651 10.49067 -0.043432 0.044404 -0.028591
6.77609 10.50965 8.35714 0.018944 -0.000233 0.014506
8.10321 12.54443 8.74201 0.011281 -0.004718 0.011847
7.59706 12.56351 10.52950 0.011870 -0.020931 -0.004321
5.58050 6.73431 11.48655 0.007277 -0.057904 0.014080
4.64960 8.07598 12.22634 -0.020406 -0.035472 0.052443
4.13912 7.40321 10.65107 -0.003829 -0.004663 -0.018557
25.59755 9.85428 9.70441 -0.011486 -0.002705 0.004844
24.39198 10.71572 8.72912 0.000039 -0.001597 0.005276
24.41803 10.86951 10.55638 0.004498 -0.027239 -0.024431
2.54495 11.80707 10.36838 0.009225 0.023544 0.013817
3.84823 12.49223 11.39116 -0.030711 0.018744 0.044772
4.05448 12.41440 9.61415 -0.011869 0.021452 -0.015508
5.87199 8.55740 10.58705 0.067275 0.042852 -0.013450
23.77178 9.04272 9.79811 0.005816 -0.015534 0.005688
4.16151 10.57484 10.60759 -0.041577 -0.005190 -0.006213
-----------------------------------------------------------------------------------
total drift: -0.000888 0.007508 -0.006898
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7323114372 eV
energy without entropy= -111.7140654309 energy(sigma->0) = -111.72622944
d Force = 0.8823774E-03[ 0.690E-03, 0.107E-02] d Energy = 0.8617673E-03 0.206E-04
d Force = 0.5687564E+00[ 0.570E+00, 0.568E+00] d Ewald = 0.5687568E+00-0.414E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000862 1 .order -0.000882 -0.001075 -0.000690
(g-gl).g = 0.536E-02 g.g = 0.553E-02 gl.gl = 0.960E-02
g(Force) = 0.553E-02 g(Stress)= 0.000E+00 ortho = 0.224E-03
gamma = 0.55881
trial = 0.19017
opt step = 0.53124 (harmonic = 0.53124) maximal distance =0.00630120
next E = -111.732951 (d E = -0.00150)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3407700E-03 (-0.2424189E-01)
number of electron 54.0000029 magnetization 1.7471411
augmentation part 2.3902401 magnetization 0.1645881
free energy = -0.111732643835E+03 energy without entropy= -0.111715708384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1029837E-03 (-0.5288557E-03)
number of electron 54.0000029 magnetization 1.7464666
augmentation part 2.3919637 magnetization 0.1994433
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3086
0.3086
free energy = -0.111732746819E+03 energy without entropy= -0.111711101461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2285783E-04 (-0.5499818E-04)
number of electron 54.0000029 magnetization 1.7460862
augmentation part 2.3901710 magnetization 0.1811987
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7070
1.0075 0.4064
free energy = -0.111732723961E+03 energy without entropy= -0.111713776563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9471944E-04 (-0.3123241E-04)
number of electron 54.0000029 magnetization 1.7470111
augmentation part 2.3882529 magnetization 0.1497354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7736
1.3954 0.4626 0.4626
free energy = -0.111732818681E+03 energy without entropy= -0.111717764424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1554247E-03 (-0.3400511E-04)
number of electron 54.0000029 magnetization 1.7465765
augmentation part 2.3922889 magnetization 0.1969897
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9392
2.1860 0.7891 0.3909 0.3909
free energy = -0.111732663256E+03 energy without entropy= -0.111711642419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1055876E-03 (-0.1218901E-04)
number of electron 54.0000029 magnetization 1.7466437
augmentation part 2.3901899 magnetization 0.1734365
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
2.2801 0.8486 0.8486 0.3924 0.3924
free energy = -0.111732768843E+03 energy without entropy= -0.111714670599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9517086E-04 (-0.1545650E-05)
number of electron 54.0000029 magnetization 1.7466954
augmentation part 2.3901663 magnetization 0.1741301
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9874
2.3195 0.3915 0.3915 1.0685 1.0685 0.6848
free energy = -0.111732864014E+03 energy without entropy= -0.111714687675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4143310E-05 (-0.2986022E-06)
number of electron 54.0000029 magnetization 1.7466954
augmentation part 2.3901663 magnetization 0.1741301
free energy = -0.111732868158E+03 energy without entropy= -0.111714417726E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3371 2 -59.1424 3 -59.4253 4 -59.9855 5 -59.2837
6 -60.0666 7 -42.5780 8 -42.5541 9 -42.5578 10 -42.2430
11 -42.3243 12 -42.2222 13 -42.1745 14 -41.4974 15 -41.4994
16 -42.3620 17 -42.3528 18 -42.3359 19 -81.0396 20 -79.7171
21 -81.0741
E-fermi : -4.5804 XC(G=0): -0.2821 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9399 1.00000
2 -25.4628 1.00000
3 -24.4666 1.00000
4 -19.4075 1.00000
5 -17.5040 1.00000
6 -17.1400 1.00000
7 -15.7310 1.00000
8 -14.7520 1.00000
9 -13.3669 1.00000
10 -12.2220 1.00000
11 -11.9576 1.00000
12 -11.4333 1.00000
13 -11.3552 1.00000
14 -11.1533 1.00000
15 -10.9130 1.00000
16 -10.7457 1.00000
17 -10.4251 1.00000
18 -10.3692 1.00000
19 -9.5615 1.00000
20 -9.0615 1.00000
21 -8.1561 1.00000
22 -7.8810 1.00000
23 -7.8199 1.00000
24 -7.4017 1.00000
25 -7.2297 1.00000
26 -6.4790 1.00000
27 -5.4131 1.00000
28 -4.6815 0.87297
29 -2.1333 -0.00000
30 -0.7157 -0.00000
31 -0.5738 -0.00000
32 -0.3339 -0.00000
33 -0.2398 -0.00000
34 -0.1170 -0.00000
35 -0.0737 -0.00000
36 0.1391 -0.00000
37 0.1698 -0.00000
38 0.2234 -0.00000
39 0.2805 -0.00000
40 0.3083 -0.00000
41 0.3613 -0.00000
42 0.3671 -0.00000
43 0.4309 -0.00000
44 0.4752 -0.00000
45 0.4856 -0.00000
46 0.5376 -0.00000
47 0.5757 -0.00000
48 0.5816 -0.00000
49 0.5955 -0.00000
50 0.6247 -0.00000
51 0.6412 -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 -25.8482 1.00000
2 -25.3725 1.00000
3 -23.5681 1.00000
4 -19.3660 1.00000
5 -17.4745 1.00000
6 -17.1195 1.00000
7 -15.4041 1.00000
8 -14.6813 1.00000
9 -13.2621 1.00000
10 -12.1723 1.00000
11 -11.8905 1.00000
12 -11.3832 1.00000
13 -11.3181 1.00000
14 -11.1160 1.00000
15 -10.8977 1.00000
16 -10.3737 1.00000
17 -10.2737 1.00000
18 -10.0933 1.00000
19 -9.1290 1.00000
20 -8.8804 1.00000
21 -7.9811 1.00000
22 -7.7842 1.00000
23 -7.7354 1.00000
24 -7.3573 1.00000
25 -7.1329 1.00000
26 -5.0068 1.00510
27 -4.4775 0.12193
28 -3.1637 -0.00000
29 -2.0674 -0.00000
30 -0.6225 -0.00000
31 -0.4660 -0.00000
32 -0.2739 -0.00000
33 -0.1599 -0.00000
34 -0.0759 -0.00000
35 0.0769 -0.00000
36 0.1571 -0.00000
37 0.2010 -0.00000
38 0.2608 -0.00000
39 0.2913 -0.00000
40 0.3444 -0.00000
41 0.3712 -0.00000
42 0.3880 -0.00000
43 0.4543 -0.00000
44 0.4693 -0.00000
45 0.4860 -0.00000
46 0.5262 -0.00000
47 0.5623 -0.00000
48 0.5674 -0.00000
49 0.5796 -0.00000
50 0.6259 -0.00000
51 0.6322 -0.00000
52 0.6673 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.732 27.538 -0.002 0.011 -0.001 -0.004 0.020 -0.002
27.538 38.436 -0.003 0.015 -0.002 -0.005 0.028 -0.003
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.004
-0.001 -0.002 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.028 0.005 8.167 0.004 0.009 15.247 0.008
-0.002 -0.003 -0.000 0.004 8.164 -0.001 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.673 27.455 -0.008 -0.008 -0.008 -0.016 -0.015 -0.015
27.455 38.321 -0.012 -0.011 -0.011 -0.022 -0.020 -0.021
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.008 -0.011 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.020 -0.003 8.109 -0.004 -0.006 15.140 -0.008
-0.015 -0.021 -0.004 -0.004 8.124 -0.007 -0.008 15.167
total augmentation occupancy for first ion, spin component: 1
9.193 -4.588 -1.633 -1.552 -1.737 0.644 0.497 0.688
-4.588 2.589 1.146 0.958 1.215 -0.410 -0.251 -0.436
-1.633 1.146 5.153 -0.414 -0.403 -1.638 0.130 0.198
-1.552 0.958 -0.414 2.605 -0.541 0.130 -0.588 0.181
-1.737 1.215 -0.403 -0.541 4.942 0.197 0.182 -1.543
0.644 -0.410 -1.638 0.130 0.197 0.547 -0.034 -0.082
0.497 -0.251 0.130 -0.588 0.182 -0.034 0.157 -0.053
0.688 -0.436 0.198 0.181 -1.543 -0.082 -0.053 0.508
total augmentation occupancy for first ion, spin component: 2
0.566 -0.358 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.358 0.292 0.062 0.260 0.062 -0.002 -0.009 -0.003
0.015 0.062 0.150 0.147 0.056 -0.043 -0.002 -0.004
-0.050 0.260 0.147 0.566 0.149 -0.005 -0.051 -0.004
0.017 0.062 0.056 0.149 0.150 -0.004 -0.001 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.051 -0.001 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.52028 1778.15990 201.46185 213.63341 -344.33144 -319.86417
Hartree 1717.47910 2183.69775 1052.53587 110.64519 -276.08680 -231.26498
E(xc) -214.46094 -213.42028 -214.36294 0.77219 -0.01877 -0.30582
Local -3354.52121 -4502.39970 -1846.16473 -316.45146 617.38437 545.01932
n-local -86.11228 -84.13910 -95.16248 -1.74233 -3.10094 -1.60925
augment 13.14893 12.12216 16.43665 0.22462 0.65262 0.34767
Kinetic 849.00577 822.46582 881.05883 -7.13150 5.31956 7.51021
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9962054 -2.5693025 -3.2527941 -0.0498941 -0.1813958 -0.1670179
in kB -0.4000377 -0.3430398 -0.4342961 -0.0066616 -0.0242190 -0.0222994
external PRESSURE = -0.3924579 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.104E+03 -.562E+02 -.810E+02 0.104E+03 0.569E+02 0.789E+02 -.390E+00 -.649E+00 0.200E+01 0.261E-02 -.578E-03 0.171E-02
-.449E+02 0.286E+02 0.801E+02 0.434E+02 -.303E+02 -.791E+02 0.158E+01 0.173E+01 -.954E+00 0.104E-02 -.265E-02 0.279E-02
-.127E+03 -.128E+03 0.134E+02 0.127E+03 0.128E+03 -.134E+02 -.728E+00 -.470E+00 -.745E-01 -.124E-03 -.449E-02 0.660E-03
0.696E+02 0.168E+03 -.829E+02 -.738E+02 -.173E+03 0.860E+02 0.422E+01 0.490E+01 -.315E+01 0.262E-02 0.101E-02 -.913E-03
-.517E+02 -.112E+03 0.115E+02 0.529E+02 0.116E+03 -.119E+02 -.116E+01 -.426E+01 0.412E+00 0.318E-02 0.816E-02 -.264E-02
0.113E+03 -.164E+03 0.302E+01 -.116E+03 0.171E+03 -.369E+01 0.301E+01 -.636E+01 0.696E+00 0.129E-02 -.176E-02 0.681E-03
-.116E+02 0.232E+02 0.716E+02 0.115E+02 -.256E+02 -.767E+02 0.971E-01 0.238E+01 0.506E+01 0.377E-03 -.162E-03 0.870E-03
-.449E+02 -.377E+02 0.454E+02 0.478E+02 0.401E+02 -.496E+02 -.296E+01 -.242E+01 0.422E+01 0.379E-04 -.609E-03 0.241E-03
-.247E+02 -.442E+02 -.487E+02 0.251E+02 0.468E+02 0.537E+02 -.339E+00 -.257E+01 -.506E+01 -.119E-03 -.792E-03 0.219E-03
-.271E+02 0.733E+02 -.215E+02 0.301E+02 -.781E+02 0.226E+02 -.299E+01 0.475E+01 -.107E+01 0.252E-03 0.305E-03 -.161E-03
0.277E+02 0.403E+01 -.710E+02 -.296E+02 -.195E+01 0.759E+02 0.188E+01 -.212E+01 -.488E+01 0.606E-03 0.317E-03 -.168E-03
0.586E+02 0.418E+02 0.277E+02 -.631E+02 -.431E+02 -.310E+02 0.450E+01 0.126E+01 0.323E+01 0.584E-03 0.361E-04 -.245E-04
-.595E+02 0.786E+01 0.600E+00 0.643E+02 -.931E+01 -.542E+00 -.486E+01 0.145E+01 -.606E-01 0.149E-02 0.660E-03 0.433E-04
0.572E+01 -.380E+02 0.530E+02 -.638E+01 0.406E+02 -.577E+02 0.654E+00 -.258E+01 0.463E+01 0.130E-04 0.132E-02 -.105E-02
0.450E+01 -.462E+02 -.455E+02 -.502E+01 0.495E+02 0.497E+02 0.524E+00 -.329E+01 -.414E+01 0.398E-03 0.139E-02 0.583E-03
0.779E+02 -.142E+02 0.762E+01 -.837E+02 0.138E+02 -.826E+01 0.569E+01 0.467E+00 0.637E+00 0.652E-03 -.160E-04 0.148E-03
0.473E+01 -.563E+02 -.550E+02 -.371E+01 0.593E+02 0.597E+02 -.105E+01 -.307E+01 -.458E+01 0.356E-03 -.365E-03 -.153E-03
-.217E+01 -.537E+02 0.523E+02 0.428E+01 0.564E+02 -.568E+02 -.212E+01 -.269E+01 0.447E+01 0.245E-03 -.270E-03 0.345E-03
-.158E+03 0.126E+03 0.619E+02 0.184E+03 -.135E+03 -.828E+02 -.255E+02 0.900E+01 0.210E+02 0.287E-02 0.519E-02 0.272E-02
0.130E+03 0.163E+03 -.141E+02 -.153E+03 -.199E+03 0.175E+02 0.229E+02 0.354E+02 -.332E+01 -.739E-03 -.170E-02 0.258E-03
0.143E+03 0.549E+02 -.265E+02 -.160E+03 -.834E+02 0.275E+02 0.172E+02 0.286E+02 -.926E+00 0.543E-02 0.625E-03 0.274E-02
-----------------------------------------------------------------------------------------------
-.202E+02 -.594E+02 -.181E+02 0.568E-13 -.142E-13 0.178E-13 0.202E+02 0.594E+02 0.181E+02 0.231E-01 0.563E-02 0.891E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76987 10.19583 10.70565 -0.043149 0.014660 -0.023736
6.79882 10.97077 9.35415 0.034782 -0.028129 0.074230
7.53614 12.07229 9.55091 0.007877 0.111356 -0.034900
5.00905 7.64550 11.27817 0.056527 -0.001023 0.000290
24.52179 10.17264 9.69191 0.007295 -0.024360 0.027742
3.62983 11.89939 10.49029 0.051474 0.032402 0.025155
6.77826 10.50672 8.36076 0.014407 -0.029254 -0.047289
8.10580 12.53994 8.74063 -0.005950 -0.024454 0.034054
7.59708 12.56694 10.52756 0.003512 -0.062606 -0.050419
5.58428 6.73328 11.48385 -0.016249 -0.036634 0.006019
4.65058 8.07145 12.22723 -0.027625 -0.033576 0.054414
4.14029 7.40209 10.64978 -0.016536 -0.010315 -0.023839
25.59809 9.85397 9.70499 -0.026139 0.005841 -0.002549
24.39139 10.71598 8.72947 0.001086 0.004289 -0.015605
24.41769 10.86849 10.55555 0.001597 -0.006839 -0.006855
2.54440 11.80800 10.36917 -0.071390 0.020555 -0.002099
3.84458 12.49528 11.39150 -0.034853 0.008298 0.033628
4.05184 12.41845 9.61567 -0.009240 0.027569 -0.038675
5.87119 8.55941 10.58837 0.053631 0.030758 -0.003802
23.77233 9.04195 9.79809 0.018216 0.006969 -0.003006
4.16021 10.57774 10.60727 0.000726 -0.005508 -0.002759
-----------------------------------------------------------------------------------
total drift: 0.000672 0.005484 -0.004578
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7328681576 eV
energy without entropy= -111.7144177262 energy(sigma->0) = -111.72671801
d Force = 0.5559840E-03[-0.126E-03, 0.124E-02] d Energy = 0.5567204E-03-0.736E-06
d Force = 0.1023947E+01[ 0.103E+01, 0.102E+01] d Ewald = 0.1023950E+01-0.242E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6358227E-03 (-0.6968197E-02)
number of electron 54.0000031 magnetization 1.7465309
augmentation part 2.3903599 magnetization 0.1776816
free energy = -0.111733499837E+03 energy without entropy= -0.111714887376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3464078E-04 (-0.1220806E-03)
number of electron 54.0000031 magnetization 1.7467017
augmentation part 2.3893397 magnetization 0.1729682
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6529
0.6529
free energy = -0.111733534478E+03 energy without entropy= -0.111715588194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1764644E-04 (-0.8762139E-05)
number of electron 54.0000031 magnetization 1.7466873
augmentation part 2.3899304 magnetization 0.1762757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8471
1.1652 0.5290
free energy = -0.111733552124E+03 energy without entropy= -0.111715005240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7015888E-05 (-0.5569420E-05)
number of electron 54.0000031 magnetization 1.7466873
augmentation part 2.3899304 magnetization 0.1762757
free energy = -0.111733559140E+03 energy without entropy= -0.111714628318E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3358 2 -59.1409 3 -59.4241 4 -59.9896 5 -59.2816
6 -60.0676 7 -42.5747 8 -42.5619 9 -42.5573 10 -42.2424
11 -42.3187 12 -42.2185 13 -42.1753 14 -41.4941 15 -41.5054
16 -42.3610 17 -42.3539 18 -42.3379 19 -81.0392 20 -79.7167
21 -81.0736
E-fermi : -4.5797 XC(G=0): -0.2838 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9336 1.00000
2 -25.4569 1.00000
3 -24.4652 1.00000
4 -19.4087 1.00000
5 -17.5033 1.00000
6 -17.1393 1.00000
7 -15.7316 1.00000
8 -14.7543 1.00000
9 -13.3640 1.00000
10 -12.2197 1.00000
11 -11.9583 1.00000
12 -11.4304 1.00000
13 -11.3524 1.00000
14 -11.1503 1.00000
15 -10.9102 1.00000
16 -10.7467 1.00000
17 -10.4234 1.00000
18 -10.3693 1.00000
19 -9.5601 1.00000
20 -9.0629 1.00000
21 -8.1574 1.00000
22 -7.8807 1.00000
23 -7.8221 1.00000
24 -7.4012 1.00000
25 -7.2312 1.00000
26 -6.4783 1.00000
27 -5.4128 1.00000
28 -4.6799 0.87053
29 -2.1346 -0.00000
30 -0.7180 -0.00000
31 -0.5763 -0.00000
32 -0.3373 -0.00000
33 -0.2426 -0.00000
34 -0.1213 -0.00000
35 -0.0787 -0.00000
36 0.1330 -0.00000
37 0.1641 -0.00000
38 0.2182 -0.00000
39 0.2746 -0.00000
40 0.3031 -0.00000
41 0.3537 -0.00000
42 0.3592 -0.00000
43 0.4157 -0.00000
44 0.4640 -0.00000
45 0.4760 -0.00000
46 0.5268 -0.00000
47 0.5642 -0.00000
48 0.5763 -0.00000
49 0.5851 -0.00000
50 0.6218 -0.00000
51 0.6311 -0.00000
52 0.6565 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8419 1.00000
2 -25.3665 1.00000
3 -23.5668 1.00000
4 -19.3673 1.00000
5 -17.4738 1.00000
6 -17.1188 1.00000
7 -15.4048 1.00000
8 -14.6836 1.00000
9 -13.2591 1.00000
10 -12.1700 1.00000
11 -11.8914 1.00000
12 -11.3812 1.00000
13 -11.3146 1.00000
14 -11.1130 1.00000
15 -10.8948 1.00000
16 -10.3720 1.00000
17 -10.2736 1.00000
18 -10.0953 1.00000
19 -9.1277 1.00000
20 -8.8819 1.00000
21 -7.9820 1.00000
22 -7.7846 1.00000
23 -7.7373 1.00000
24 -7.3569 1.00000
25 -7.1343 1.00000
26 -5.0058 1.00513
27 -4.4777 0.12434
28 -3.1622 -0.00000
29 -2.0686 -0.00000
30 -0.6212 -0.00000
31 -0.4623 -0.00000
32 -0.2708 -0.00000
33 -0.1543 -0.00000
34 -0.0712 -0.00000
35 0.0819 -0.00000
36 0.1624 -0.00000
37 0.2089 -0.00000
38 0.2647 -0.00000
39 0.2979 -0.00000
40 0.3458 -0.00000
41 0.3792 -0.00000
42 0.3987 -0.00000
43 0.4606 -0.00000
44 0.4766 -0.00000
45 0.4924 -0.00000
46 0.5338 -0.00000
47 0.5710 -0.00000
48 0.5736 -0.00000
49 0.5849 -0.00000
50 0.6317 -0.00000
51 0.6381 -0.00000
52 0.6696 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.732 27.538 -0.002 0.011 -0.001 -0.004 0.020 -0.002
27.538 38.435 -0.002 0.015 -0.001 -0.005 0.028 -0.003
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.004
-0.001 -0.001 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.028 0.005 8.167 0.004 0.009 15.247 0.008
-0.002 -0.003 -0.000 0.004 8.164 -0.001 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.673 27.455 -0.008 -0.008 -0.008 -0.016 -0.015 -0.015
27.455 38.321 -0.012 -0.011 -0.011 -0.022 -0.020 -0.021
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.008 -0.011 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.020 -0.003 8.109 -0.004 -0.006 15.140 -0.008
-0.015 -0.021 -0.004 -0.004 8.124 -0.007 -0.008 15.167
total augmentation occupancy for first ion, spin component: 1
9.192 -4.587 -1.632 -1.555 -1.728 0.644 0.498 0.684
-4.587 2.588 1.146 0.959 1.209 -0.410 -0.252 -0.434
-1.632 1.146 5.152 -0.416 -0.401 -1.638 0.131 0.197
-1.555 0.959 -0.416 2.607 -0.544 0.130 -0.588 0.182
-1.728 1.209 -0.401 -0.544 4.941 0.197 0.182 -1.542
0.644 -0.410 -1.638 0.130 0.197 0.547 -0.034 -0.082
0.498 -0.252 0.131 -0.588 0.182 -0.034 0.157 -0.053
0.684 -0.434 0.197 0.182 -1.542 -0.082 -0.053 0.508
total augmentation occupancy for first ion, spin component: 2
0.567 -0.358 0.016 -0.049 0.017 -0.012 -0.018 -0.011
-0.358 0.292 0.062 0.259 0.062 -0.001 -0.009 -0.003
0.016 0.062 0.150 0.147 0.056 -0.043 -0.002 -0.004
-0.049 0.259 0.147 0.566 0.148 -0.005 -0.051 -0.004
0.017 0.062 0.056 0.148 0.150 -0.004 -0.001 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.051 -0.001 -0.002 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.41221 1778.07199 200.89335 213.34112 -344.17507 -319.99981
Hartree 1717.51632 2183.43749 1051.96437 110.42193 -276.02394 -231.18721
E(xc) -214.45372 -213.41271 -214.35664 0.77121 -0.01784 -0.30550
Local -3354.49402 -4502.01422 -1844.98564 -315.92592 617.24035 544.97064
n-local -86.12949 -84.14145 -95.17285 -1.73124 -3.09729 -1.64398
augment 13.15653 12.12318 16.44019 0.22212 0.64655 0.35715
Kinetic 849.03349 822.40667 881.06212 -7.13204 5.26755 7.60749
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0145262 -2.5849007 -3.2109551 -0.0328280 -0.1596814 -0.2012226
in kB -0.4024838 -0.3451224 -0.4287100 -0.0043830 -0.0213198 -0.0268662
external PRESSURE = -0.3921054 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.103E+03 -.563E+02 -.811E+02 0.104E+03 0.569E+02 0.790E+02 -.423E+00 -.643E+00 0.206E+01 0.689E-02 0.222E-02 0.902E-02
-.450E+02 0.286E+02 0.800E+02 0.434E+02 -.303E+02 -.790E+02 0.158E+01 0.173E+01 -.970E+00 -.836E-02 -.467E-02 0.158E-01
-.126E+03 -.128E+03 0.135E+02 0.127E+03 0.128E+03 -.135E+02 -.729E+00 -.476E+00 -.615E-01 -.119E-01 -.121E-01 0.955E-02
0.694E+02 0.168E+03 -.826E+02 -.736E+02 -.173E+03 0.858E+02 0.421E+01 0.491E+01 -.314E+01 0.498E-02 0.173E-01 -.344E-03
-.517E+02 -.112E+03 0.116E+02 0.528E+02 0.116E+03 -.120E+02 -.116E+01 -.426E+01 0.404E+00 0.206E-01 0.406E-01 0.406E-02
0.113E+03 -.164E+03 0.301E+01 -.116E+03 0.170E+03 -.368E+01 0.301E+01 -.636E+01 0.701E+00 0.194E-01 -.131E-01 0.239E-02
-.117E+02 0.232E+02 0.715E+02 0.116E+02 -.257E+02 -.766E+02 0.919E-01 0.238E+01 0.505E+01 -.108E-02 0.146E-02 0.407E-02
-.450E+02 -.376E+02 0.455E+02 0.479E+02 0.401E+02 -.497E+02 -.297E+01 -.242E+01 0.423E+01 -.182E-02 -.471E-03 0.169E-02
-.247E+02 -.443E+02 -.487E+02 0.250E+02 0.468E+02 0.537E+02 -.337E+00 -.258E+01 -.506E+01 -.212E-02 -.392E-02 0.106E-02
-.271E+02 0.732E+02 -.214E+02 0.301E+02 -.780E+02 0.224E+02 -.299E+01 0.475E+01 -.107E+01 -.568E-04 0.255E-02 0.422E-03
0.276E+02 0.412E+01 -.709E+02 -.296E+02 -.206E+01 0.758E+02 0.188E+01 -.210E+01 -.488E+01 0.198E-02 0.402E-02 -.205E-02
0.585E+02 0.418E+02 0.277E+02 -.630E+02 -.430E+02 -.310E+02 0.449E+01 0.126E+01 0.322E+01 0.151E-02 0.257E-02 0.958E-03
-.595E+02 0.787E+01 0.590E+00 0.643E+02 -.931E+01 -.530E+00 -.486E+01 0.145E+01 -.616E-01 0.773E-02 0.282E-02 -.289E-03
0.575E+01 -.380E+02 0.530E+02 -.640E+01 0.406E+02 -.576E+02 0.656E+00 -.257E+01 0.463E+01 0.210E-02 0.595E-02 -.394E-02
0.452E+01 -.463E+02 -.456E+02 -.505E+01 0.496E+02 0.497E+02 0.527E+00 -.330E+01 -.415E+01 0.112E-02 0.712E-02 0.467E-02
0.779E+02 -.142E+02 0.760E+01 -.837E+02 0.137E+02 -.824E+01 0.569E+01 0.474E+00 0.634E+00 0.231E-02 -.190E-02 0.741E-04
0.479E+01 -.562E+02 -.551E+02 -.377E+01 0.593E+02 0.597E+02 -.105E+01 -.307E+01 -.458E+01 0.468E-02 -.302E-02 0.563E-03
-.218E+01 -.537E+02 0.523E+02 0.429E+01 0.564E+02 -.568E+02 -.212E+01 -.269E+01 0.447E+01 0.394E-02 -.312E-02 0.484E-03
-.158E+03 0.126E+03 0.615E+02 0.183E+03 -.135E+03 -.824E+02 -.254E+02 0.898E+01 0.209E+02 0.349E-02 0.194E-01 0.691E-02
0.130E+03 0.163E+03 -.141E+02 -.153E+03 -.199E+03 0.174E+02 0.229E+02 0.354E+02 -.332E+01 -.654E-02 -.123E-02 0.288E-02
0.142E+03 0.548E+02 -.265E+02 -.160E+03 -.834E+02 0.274E+02 0.172E+02 0.286E+02 -.908E+00 0.470E-01 -.170E-01 0.158E-01
-----------------------------------------------------------------------------------------------
-.203E+02 -.594E+02 -.182E+02 -.142E-12 0.284E-13 0.320E-13 0.202E+02 0.594E+02 0.181E+02 0.959E-01 0.456E-01 0.738E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76964 10.19717 10.70583 -0.068860 0.005173 -0.015739
6.79920 10.97001 9.35522 0.044111 -0.017857 0.047355
7.53651 12.07185 9.55014 -0.002336 0.099287 -0.012931
5.00975 7.64457 11.27794 0.053479 0.008743 0.001052
24.52204 10.17263 9.69191 0.001538 -0.038635 -0.000066
3.62879 11.90129 10.49042 0.042828 0.017290 0.031955
6.77956 10.50483 8.36205 0.013145 -0.029522 -0.039583
8.10707 12.53731 8.74034 0.004947 -0.013491 0.013562
7.59714 12.56794 10.52592 0.003317 -0.059513 -0.045734
5.58603 6.73229 11.48253 -0.022001 -0.023883 0.000350
4.65075 8.06868 12.22837 -0.019801 -0.037273 0.034943
4.14069 7.40138 10.64882 0.000178 -0.005765 -0.012461
25.59804 9.85387 9.70526 -0.019955 0.007915 -0.001360
24.39109 10.71617 8.72946 0.002949 0.002503 -0.009066
24.41753 10.86788 10.55504 0.000822 0.004831 0.010540
2.54323 11.80873 10.36956 -0.064034 0.022887 -0.004471
3.84226 12.49696 11.39209 -0.030136 0.005551 0.031732
4.05035 12.42089 9.61597 -0.007913 0.026163 -0.038052
5.87145 8.56084 10.58901 0.038180 0.009045 0.009784
23.77285 9.04165 9.79804 0.018000 0.012573 -0.000831
4.15954 10.57917 10.60707 0.011540 0.003979 -0.000979
-----------------------------------------------------------------------------------
total drift: -0.000880 0.004364 -0.009278
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7335591401 eV
energy without entropy= -111.7146283176 energy(sigma->0) = -111.72724887
d Force = 0.6786309E-03[ 0.582E-03, 0.775E-03] d Energy = 0.6909825E-03-0.124E-04
d Force = 0.7645136E+00[ 0.765E+00, 0.764E+00] d Ewald = 0.7645139E+00-0.288E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000691 1 .order -0.000679 -0.000775 -0.000582
(g-gl).g = 0.378E-02 g.g = 0.325E-02 gl.gl = 0.553E-02
g(Force) = 0.325E-02 g(Stress)= 0.000E+00 ortho =-0.368E-03
gamma = 0.68468
trial = 0.25838
opt step = 1.03354 (harmonic = 1.03746) maximal distance =0.00976810
next E = -111.734424 (d E = -0.00156)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4236865E-03 (-0.6265722E-01)
number of electron 54.0000034 magnetization 1.7467538
augmentation part 2.3892374 magnetization 0.1710238
free energy = -0.111733975811E+03 energy without entropy= -0.111716285572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4131395E-03 (-0.1105066E-02)
number of electron 54.0000034 magnetization 1.7460603
augmentation part 2.3891715 magnetization 0.1873285
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6063
0.6063
free energy = -0.111734388950E+03 energy without entropy= -0.111714305736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9717660E-04 (-0.7562206E-04)
number of electron 54.0000034 magnetization 1.7459252
augmentation part 2.3881798 magnetization 0.1748148
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
1.3329 0.4970
free energy = -0.111734291774E+03 energy without entropy= -0.111716392789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1012158E-03 (-0.4163070E-04)
number of electron 54.0000034 magnetization 1.7469816
augmentation part 2.3873472 magnetization 0.1531977
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8827
1.4625 0.5928 0.5928
free energy = -0.111734392989E+03 energy without entropy= -0.111718775469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4873416E-04 (-0.5026318E-04)
number of electron 54.0000034 magnetization 1.7462440
augmentation part 2.3921809 magnetization 0.2108489
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9654
2.2631 0.8253 0.3866 0.3866
free energy = -0.111734344255E+03 energy without entropy= -0.111711612140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1226765E-03 (-0.2864451E-04)
number of electron 54.0000034 magnetization 1.7461896
augmentation part 2.3891898 magnetization 0.1778355
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9681
2.3298 0.8643 0.8643 0.3911 0.3911
free energy = -0.111734221579E+03 energy without entropy= -0.111715563113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2303909E-03 (-0.5424172E-05)
number of electron 54.0000034 magnetization 1.7462112
augmentation part 2.3887508 magnetization 0.1737310
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9119
2.3090 0.8885 0.8885 0.6135 0.3859 0.3859
free energy = -0.111734451970E+03 energy without entropy= -0.111716283708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 8) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3688774E-04 (-0.2023245E-05)
number of electron 54.0000034 magnetization 1.7462079
augmentation part 2.3889789 magnetization 0.1768199
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7817
2.3088 0.8866 0.8866 0.3859 0.3859 0.6126 0.0059
free energy = -0.111734488857E+03 energy without entropy= -0.111715941372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5774688E-05 (-0.8716779E-07)
number of electron 54.0000034 magnetization 1.7462079
augmentation part 2.3889789 magnetization 0.1768199
free energy = -0.111734483083E+03 energy without entropy= -0.111715949149E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3339 2 -59.1398 3 -59.4231 4 -60.0018 5 -59.2749
6 -60.0671 7 -42.5673 8 -42.5831 9 -42.5598 10 -42.2391
11 -42.3092 12 -42.2118 13 -42.1758 14 -41.4765 15 -41.5290
16 -42.3530 17 -42.3533 18 -42.3433 19 -81.0383 20 -79.7097
21 -81.0642
E-fermi : -4.5746 XC(G=0): -0.2815 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9127 1.00000
2 -25.4370 1.00000
3 -24.4584 1.00000
4 -19.4145 1.00000
5 -17.5002 1.00000
6 -17.1364 1.00000
7 -15.7320 1.00000
8 -14.7625 1.00000
9 -13.3547 1.00000
10 -12.2117 1.00000
11 -11.9611 1.00000
12 -11.4215 1.00000
13 -11.3428 1.00000
14 -11.1411 1.00000
15 -10.9008 1.00000
16 -10.7490 1.00000
17 -10.4198 1.00000
18 -10.3675 1.00000
19 -9.5533 1.00000
20 -9.0671 1.00000
21 -8.1616 1.00000
22 -7.8796 1.00000
23 -7.8274 1.00000
24 -7.4008 1.00000
25 -7.2340 1.00000
26 -6.4756 1.00000
27 -5.4074 1.00000
28 -4.6755 0.87254
29 -2.1400 -0.00000
30 -0.7190 -0.00000
31 -0.5808 -0.00000
32 -0.3402 -0.00000
33 -0.2380 -0.00000
34 -0.1194 -0.00000
35 -0.0855 -0.00000
36 0.1244 -0.00000
37 0.1585 -0.00000
38 0.2140 -0.00000
39 0.2636 -0.00000
40 0.2975 -0.00000
41 0.3368 -0.00000
42 0.3565 -0.00000
43 0.4165 -0.00000
44 0.4562 -0.00000
45 0.4672 -0.00000
46 0.5100 -0.00000
47 0.5451 -0.00000
48 0.5606 -0.00000
49 0.5830 -0.00000
50 0.6074 -0.00000
51 0.6200 -0.00000
52 0.6481 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8209 1.00000
2 -25.3465 1.00000
3 -23.5596 1.00000
4 -19.3733 1.00000
5 -17.4708 1.00000
6 -17.1160 1.00000
7 -15.4052 1.00000
8 -14.6918 1.00000
9 -13.2496 1.00000
10 -12.1621 1.00000
11 -11.8948 1.00000
12 -11.3746 1.00000
13 -11.3031 1.00000
14 -11.1036 1.00000
15 -10.8855 1.00000
16 -10.3683 1.00000
17 -10.2724 1.00000
18 -10.0993 1.00000
19 -9.1208 1.00000
20 -8.8867 1.00000
21 -7.9854 1.00000
22 -7.7860 1.00000
23 -7.7412 1.00000
24 -7.3563 1.00000
25 -7.1368 1.00000
26 -5.0010 1.00510
27 -4.4718 0.12235
28 -3.1571 -0.00000
29 -2.0736 -0.00000
30 -0.6247 -0.00000
31 -0.4650 -0.00000
32 -0.2707 -0.00000
33 -0.1498 -0.00000
34 -0.0672 -0.00000
35 0.0842 -0.00000
36 0.1755 -0.00000
37 0.2166 -0.00000
38 0.2771 -0.00000
39 0.3072 -0.00000
40 0.3561 -0.00000
41 0.3822 -0.00000
42 0.4096 -0.00000
43 0.4641 -0.00000
44 0.4938 -0.00000
45 0.5059 -0.00000
46 0.5559 -0.00000
47 0.5826 -0.00000
48 0.5942 -0.00000
49 0.6023 -0.00000
50 0.6469 -0.00000
51 0.6573 -0.00000
52 0.6906 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.732 27.537 -0.002 0.011 -0.001 -0.003 0.020 -0.002
27.537 38.435 -0.002 0.015 -0.001 -0.005 0.028 -0.003
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.004
-0.001 -0.001 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.003 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.028 0.005 8.167 0.004 0.009 15.247 0.008
-0.002 -0.003 -0.000 0.004 8.164 -0.001 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.672 27.455 -0.008 -0.008 -0.008 -0.016 -0.015 -0.015
27.455 38.321 -0.012 -0.011 -0.011 -0.022 -0.020 -0.021
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.008 -0.011 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.020 -0.003 8.109 -0.004 -0.006 15.140 -0.008
-0.015 -0.021 -0.004 -0.004 8.124 -0.007 -0.008 15.166
total augmentation occupancy for first ion, spin component: 1
9.197 -4.589 -1.635 -1.566 -1.694 0.645 0.502 0.672
-4.589 2.588 1.148 0.965 1.190 -0.411 -0.254 -0.427
-1.635 1.148 5.152 -0.422 -0.396 -1.638 0.133 0.196
-1.566 0.965 -0.422 2.616 -0.553 0.132 -0.591 0.185
-1.694 1.190 -0.396 -0.553 4.936 0.195 0.185 -1.540
0.645 -0.411 -1.638 0.132 0.195 0.547 -0.035 -0.082
0.502 -0.254 0.133 -0.591 0.185 -0.035 0.158 -0.054
0.672 -0.427 0.196 0.185 -1.540 -0.082 -0.054 0.506
total augmentation occupancy for first ion, spin component: 2
0.566 -0.358 0.016 -0.050 0.018 -0.012 -0.017 -0.011
-0.358 0.292 0.062 0.259 0.061 -0.001 -0.009 -0.003
0.016 0.062 0.151 0.148 0.056 -0.043 -0.002 -0.004
-0.050 0.259 0.148 0.567 0.147 -0.005 -0.051 -0.004
0.018 0.061 0.056 0.147 0.149 -0.004 -0.001 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.017 -0.009 -0.002 -0.051 -0.001 -0.002 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.08583 1777.80026 199.18756 212.44888 -343.70235 -320.40885
Hartree 1717.27704 2182.99474 1050.60618 109.74843 -275.73955 -231.07769
E(xc) -214.43707 -213.39418 -214.34390 0.76875 -0.01716 -0.30412
Local -3353.99306 -4501.24757 -1842.04158 -314.40297 616.52319 545.12799
n-local -86.07223 -84.07446 -95.10896 -1.71924 -3.10499 -1.68191
augment 13.14972 12.10846 16.43605 0.22471 0.63894 0.36976
Kinetic 848.90012 822.12958 881.08161 -7.05894 5.24780 7.74699
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1454990 -2.7390283 -3.2388794 0.0096300 -0.1541175 -0.2278356
in kB -0.4199706 -0.3657008 -0.4324383 0.0012857 -0.0205770 -0.0304194
external PRESSURE = -0.4060365 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.102E+03 -.564E+02 -.814E+02 0.103E+03 0.571E+02 0.793E+02 -.559E+00 -.675E+00 0.210E+01 0.344E-02 -.885E-03 0.891E-03
-.451E+02 0.286E+02 0.796E+02 0.436E+02 -.304E+02 -.786E+02 0.160E+01 0.176E+01 -.103E+01 0.317E-02 -.312E-02 0.343E-02
-.126E+03 -.128E+03 0.140E+02 0.127E+03 0.128E+03 -.139E+02 -.730E+00 -.496E+00 -.203E-01 0.298E-02 -.250E-02 -.181E-03
0.689E+02 0.168E+03 -.820E+02 -.731E+02 -.173E+03 0.851E+02 0.419E+01 0.494E+01 -.311E+01 0.229E-02 -.327E-02 -.108E-03
-.516E+02 -.112E+03 0.117E+02 0.527E+02 0.116E+03 -.122E+02 -.117E+01 -.427E+01 0.394E+00 0.194E-02 0.427E-02 -.452E-02
0.113E+03 -.164E+03 0.298E+01 -.116E+03 0.170E+03 -.365E+01 0.298E+01 -.637E+01 0.707E+00 -.454E-03 0.128E-02 0.124E-02
-.118E+02 0.234E+02 0.714E+02 0.118E+02 -.258E+02 -.765E+02 0.768E-01 0.239E+01 0.503E+01 0.715E-03 -.375E-03 0.588E-03
-.452E+02 -.374E+02 0.456E+02 0.483E+02 0.398E+02 -.499E+02 -.302E+01 -.240E+01 0.426E+01 0.337E-03 -.453E-03 0.397E-03
-.246E+02 -.446E+02 -.486E+02 0.250E+02 0.471E+02 0.536E+02 -.333E+00 -.260E+01 -.505E+01 0.299E-03 -.565E-03 -.241E-03
-.273E+02 0.731E+02 -.211E+02 0.302E+02 -.778E+02 0.221E+02 -.299E+01 0.473E+01 -.105E+01 0.214E-03 -.345E-03 -.365E-04
0.276E+02 0.442E+01 -.708E+02 -.295E+02 -.241E+01 0.756E+02 0.188E+01 -.206E+01 -.486E+01 0.350E-03 -.194E-03 0.320E-03
0.583E+02 0.417E+02 0.278E+02 -.628E+02 -.429E+02 -.310E+02 0.447E+01 0.125E+01 0.322E+01 0.280E-03 -.667E-03 -.102E-03
-.595E+02 0.788E+01 0.554E+00 0.644E+02 -.932E+01 -.493E+00 -.487E+01 0.146E+01 -.661E-01 0.978E-03 0.362E-03 0.285E-03
0.583E+01 -.380E+02 0.530E+02 -.649E+01 0.406E+02 -.576E+02 0.664E+00 -.257E+01 0.462E+01 -.290E-03 0.876E-03 -.821E-03
0.460E+01 -.463E+02 -.456E+02 -.514E+01 0.497E+02 0.499E+02 0.537E+00 -.332E+01 -.418E+01 0.466E-03 0.956E-03 0.415E-03
0.779E+02 -.140E+02 0.755E+01 -.836E+02 0.135E+02 -.819E+01 0.568E+01 0.494E+00 0.626E+00 0.540E-03 0.488E-03 0.290E-03
0.496E+01 -.561E+02 -.551E+02 -.395E+01 0.592E+02 0.597E+02 -.102E+01 -.306E+01 -.459E+01 -.110E-03 0.984E-04 -.343E-03
-.217E+01 -.537E+02 0.522E+02 0.429E+01 0.565E+02 -.567E+02 -.212E+01 -.270E+01 0.447E+01 -.577E-04 0.281E-03 0.399E-03
-.157E+03 0.125E+03 0.604E+02 0.182E+03 -.134E+03 -.811E+02 -.254E+02 0.889E+01 0.208E+02 0.608E-02 0.522E-02 0.186E-02
0.130E+03 0.164E+03 -.141E+02 -.153E+03 -.199E+03 0.174E+02 0.229E+02 0.354E+02 -.330E+01 0.126E-02 -.301E-02 0.117E-02
0.142E+03 0.547E+02 -.262E+02 -.159E+03 -.832E+02 0.271E+02 0.172E+02 0.285E+02 -.873E+00 0.175E-02 0.201E-02 0.190E-02
-----------------------------------------------------------------------------------------------
-.200E+02 -.593E+02 -.181E+02 -.142E-12 -.142E-13 -.355E-14 0.199E+02 0.593E+02 0.181E+02 0.262E-01 0.466E-03 0.683E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76893 10.20118 10.70634 -0.131724 -0.010525 0.037212
6.80033 10.96770 9.35845 0.069111 0.002068 -0.035269
7.53763 12.07056 9.54782 -0.032756 0.060070 0.053791
5.01185 7.64180 11.27725 0.046370 0.039324 -0.000753
24.52278 10.17257 9.69194 -0.018618 -0.059770 -0.059905
3.62567 11.90698 10.49078 0.017261 -0.034085 0.045202
6.78347 10.49917 8.36591 0.011202 -0.026922 -0.015928
8.11088 12.52942 8.73946 0.039642 0.019559 -0.050469
7.59732 12.57094 10.52101 0.001618 -0.050952 -0.032354
5.59130 6.72931 11.47855 -0.038834 0.013655 -0.017445
4.65125 8.06037 12.23180 0.004694 -0.048243 -0.025593
4.14190 7.39925 10.64593 0.050494 0.007418 0.020871
25.59790 9.85360 9.70606 0.000533 0.008166 -0.005021
24.39021 10.71673 8.72941 0.011778 -0.005414 0.001841
24.41706 10.86603 10.55349 -0.002605 0.042286 0.061261
2.53970 11.81094 10.37072 -0.045983 0.030903 -0.012975
3.83528 12.50201 11.39388 -0.014785 -0.000901 0.028274
4.04589 12.42821 9.61689 -0.003276 0.023327 -0.039228
5.87222 8.56512 10.59091 -0.010879 -0.057000 0.049983
23.77440 9.04072 9.79789 0.010798 0.003489 0.001859
4.15754 10.58348 10.60648 0.035959 0.043548 -0.005355
-----------------------------------------------------------------------------------
total drift: -0.002490 0.000177 -0.003155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7344830827 eV
energy without entropy= -111.7159491495 energy(sigma->0) = -111.72830510
d Force = 0.9426029E-03[ 0.139E-03, 0.175E-02] d Energy = 0.9239426E-03 0.187E-04
d Force = 0.2303901E+01[ 0.231E+01, 0.230E+01] d Ewald = 0.2303909E+01-0.784E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9965248E-03 (-0.1457668E-01)
number of electron 54.0000035 magnetization 1.7453514
augmentation part 2.3901644 magnetization 0.1862337
free energy = -0.111735485382E+03 energy without entropy= -0.111715732882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1402031E-03 (-0.2927106E-03)
number of electron 54.0000035 magnetization 1.7457461
augmentation part 2.3878839 magnetization 0.1635127
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3678
0.3678
free energy = -0.111735345179E+03 energy without entropy= -0.111718978315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1736752E-03 (-0.3052875E-04)
number of electron 54.0000035 magnetization 1.7463118
augmentation part 2.3886440 magnetization 0.1694641
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7759
0.9799 0.5720
free energy = -0.111735518854E+03 energy without entropy= -0.111717874128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1363051E-03 (-0.2690174E-04)
number of electron 54.0000035 magnetization 1.7456432
augmentation part 2.3922042 magnetization 0.2093706
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7455
1.4539 0.3913 0.3913
free energy = -0.111735655159E+03 energy without entropy= -0.111713237670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2938287E-03 (-0.1859541E-04)
number of electron 54.0000035 magnetization 1.7456036
augmentation part 2.3893491 magnetization 0.1748921
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9424
2.1741 0.8343 0.3805 0.3805
free energy = -0.111735361331E+03 energy without entropy= -0.111717083183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2543728E-03 (-0.3803080E-05)
number of electron 54.0000035 magnetization 1.7455880
augmentation part 2.3892273 magnetization 0.1733943
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9923
2.1994 1.2493 0.7535 0.3796 0.3796
free energy = -0.111735615704E+03 energy without entropy= -0.111717473453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2184197E-04 (-0.6501639E-06)
number of electron 54.0000035 magnetization 1.7455043
augmentation part 2.3894494 magnetization 0.1767003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0240
2.2804 1.2176 1.2176 0.3788 0.3788 0.6709
free energy = -0.111735637545E+03 energy without entropy= -0.111717078597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1278753E-04 (-0.1128831E-05)
number of electron 54.0000035 magnetization 1.7455112
augmentation part 2.3894015 magnetization 0.1762094
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9230
2.2665 1.0092 1.0092 0.3788 0.3788 0.7616 0.6566
free energy = -0.111735650333E+03 energy without entropy= -0.111717168496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2482544E-05 (-0.2523721E-06)
number of electron 54.0000035 magnetization 1.7455112
augmentation part 2.3894015 magnetization 0.1762094
free energy = -0.111735652816E+03 energy without entropy= -0.111717198735E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3372 2 -59.1397 3 -59.4191 4 -60.0018 5 -59.2737
6 -60.0767 7 -42.5637 8 -42.5753 9 -42.5793 10 -42.2370
11 -42.3066 12 -42.2043 13 -42.1767 14 -41.4710 15 -41.5156
16 -42.3441 17 -42.3585 18 -42.3358 19 -81.0406 20 -79.7076
21 -81.0780
E-fermi : -4.5728 XC(G=0): -0.2812 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9233 1.00000
2 -25.4484 1.00000
3 -24.4643 1.00000
4 -19.4123 1.00000
5 -17.5035 1.00000
6 -17.1364 1.00000
7 -15.7257 1.00000
8 -14.7622 1.00000
9 -13.3610 1.00000
10 -12.2196 1.00000
11 -11.9610 1.00000
12 -11.4240 1.00000
13 -11.3433 1.00000
14 -11.1427 1.00000
15 -10.9042 1.00000
16 -10.7499 1.00000
17 -10.4215 1.00000
18 -10.3623 1.00000
19 -9.5538 1.00000
20 -9.0669 1.00000
21 -8.1634 1.00000
22 -7.8821 1.00000
23 -7.8275 1.00000
24 -7.3988 1.00000
25 -7.2398 1.00000
26 -6.4703 1.00000
27 -5.4030 1.00000
28 -4.6737 0.87254
29 -2.1372 -0.00000
30 -0.7215 -0.00000
31 -0.5807 -0.00000
32 -0.3404 -0.00000
33 -0.2378 -0.00000
34 -0.1204 -0.00000
35 -0.0824 -0.00000
36 0.1190 -0.00000
37 0.1527 -0.00000
38 0.2054 -0.00000
39 0.2563 -0.00000
40 0.2926 -0.00000
41 0.3181 -0.00000
42 0.3555 -0.00000
43 0.4177 -0.00000
44 0.4467 -0.00000
45 0.4575 -0.00000
46 0.4981 -0.00000
47 0.5326 -0.00000
48 0.5457 -0.00000
49 0.5738 -0.00000
50 0.5952 -0.00000
51 0.6110 -0.00000
52 0.6336 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8315 1.00000
2 -25.3582 1.00000
3 -23.5672 1.00000
4 -19.3712 1.00000
5 -17.4741 1.00000
6 -17.1161 1.00000
7 -15.3988 1.00000
8 -14.6916 1.00000
9 -13.2564 1.00000
10 -12.1701 1.00000
11 -11.8947 1.00000
12 -11.3759 1.00000
13 -11.3046 1.00000
14 -11.1050 1.00000
15 -10.8889 1.00000
16 -10.3704 1.00000
17 -10.2668 1.00000
18 -10.0998 1.00000
19 -9.1216 1.00000
20 -8.8858 1.00000
21 -7.9861 1.00000
22 -7.7889 1.00000
23 -7.7423 1.00000
24 -7.3549 1.00000
25 -7.1430 1.00000
26 -4.9975 1.00526
27 -4.4700 0.12221
28 -3.1560 -0.00000
29 -2.0711 -0.00000
30 -0.6214 -0.00000
31 -0.4665 -0.00000
32 -0.2667 -0.00000
33 -0.1458 -0.00000
34 -0.0612 -0.00000
35 0.0929 -0.00000
36 0.1817 -0.00000
37 0.2198 -0.00000
38 0.2927 -0.00000
39 0.3217 -0.00000
40 0.3623 -0.00000
41 0.3916 -0.00000
42 0.4222 -0.00000
43 0.4724 -0.00000
44 0.5045 -0.00000
45 0.5165 -0.00000
46 0.5614 -0.00000
47 0.5913 -0.00000
48 0.6022 -0.00000
49 0.6140 -0.00000
50 0.6543 -0.00000
51 0.6680 -0.00000
52 0.6991 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.001 -0.003 0.020 -0.003
27.538 38.436 -0.002 0.015 -0.002 -0.005 0.028 -0.004
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.004
-0.001 -0.002 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.003 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.028 0.005 8.167 0.004 0.009 15.247 0.008
-0.003 -0.004 -0.000 0.004 8.164 -0.001 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.673 27.455 -0.008 -0.008 -0.008 -0.016 -0.015 -0.015
27.455 38.321 -0.012 -0.011 -0.011 -0.022 -0.020 -0.021
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.008 -0.011 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.020 -0.003 8.109 -0.004 -0.006 15.140 -0.008
-0.015 -0.021 -0.004 -0.004 8.124 -0.007 -0.008 15.167
total augmentation occupancy for first ion, spin component: 1
9.203 -4.593 -1.623 -1.562 -1.712 0.640 0.500 0.679
-4.593 2.591 1.141 0.963 1.201 -0.408 -0.253 -0.431
-1.623 1.141 5.141 -0.421 -0.409 -1.634 0.133 0.200
-1.562 0.963 -0.421 2.612 -0.549 0.132 -0.590 0.183
-1.712 1.201 -0.409 -0.549 4.956 0.200 0.184 -1.547
0.640 -0.408 -1.634 0.132 0.200 0.546 -0.035 -0.083
0.500 -0.253 0.133 -0.590 0.184 -0.035 0.158 -0.053
0.679 -0.431 0.200 0.183 -1.547 -0.083 -0.053 0.509
total augmentation occupancy for first ion, spin component: 2
0.566 -0.358 0.016 -0.050 0.017 -0.012 -0.018 -0.011
-0.358 0.292 0.062 0.259 0.061 -0.001 -0.009 -0.003
0.016 0.062 0.151 0.148 0.056 -0.043 -0.002 -0.004
-0.050 0.259 0.148 0.566 0.146 -0.005 -0.051 -0.004
0.017 0.061 0.056 0.146 0.149 -0.004 -0.001 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.051 -0.001 -0.002 0.009 -0.003
-0.011 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.01739 1778.12198 198.39656 211.38226 -343.45718 -320.47880
Hartree 1717.08210 2182.97198 1050.17575 109.26515 -275.63752 -230.98519
E(xc) -214.43700 -213.38905 -214.34300 0.76837 -0.01812 -0.30471
Local -3353.76310 -4501.45511 -1840.88057 -312.93237 616.25248 544.98997
n-local -86.04654 -84.10228 -95.11881 -1.76026 -3.07622 -1.70352
augment 13.15391 12.10905 16.44016 0.23118 0.63023 0.38441
Kinetic 848.92303 822.03214 881.09890 -6.94572 5.17091 7.90475
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1260780 -2.7671473 -3.2868560 0.0086034 -0.1354145 -0.1930854
in kB -0.4173776 -0.3694551 -0.4388438 0.0011487 -0.0180798 -0.0257797
external PRESSURE = -0.4085588 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.102E+03 -.563E+02 -.814E+02 0.103E+03 0.570E+02 0.793E+02 -.502E+00 -.726E+00 0.207E+01 -.327E-03 -.702E-03 -.335E-03
-.453E+02 0.289E+02 0.794E+02 0.438E+02 -.306E+02 -.784E+02 0.156E+01 0.176E+01 -.104E+01 0.862E-03 -.952E-03 -.138E-03
-.126E+03 -.128E+03 0.142E+02 0.127E+03 0.129E+03 -.142E+02 -.705E+00 -.532E+00 -.598E-01 0.785E-03 -.180E-03 0.173E-03
0.689E+02 0.168E+03 -.819E+02 -.730E+02 -.173E+03 0.850E+02 0.417E+01 0.493E+01 -.310E+01 0.416E-03 -.136E-02 -.491E-03
-.516E+02 -.112E+03 0.119E+02 0.528E+02 0.116E+03 -.123E+02 -.117E+01 -.425E+01 0.437E+00 -.630E-03 -.198E-02 -.358E-02
0.113E+03 -.164E+03 0.293E+01 -.116E+03 0.170E+03 -.361E+01 0.297E+01 -.638E+01 0.682E+00 -.121E-02 0.601E-03 0.679E-03
-.119E+02 0.235E+02 0.713E+02 0.118E+02 -.260E+02 -.764E+02 0.763E-01 0.240E+01 0.502E+01 0.140E-03 -.268E-03 -.633E-04
-.453E+02 -.372E+02 0.456E+02 0.484E+02 0.396E+02 -.499E+02 -.302E+01 -.238E+01 0.425E+01 0.205E-03 -.166E-04 0.285E-05
-.247E+02 -.447E+02 -.486E+02 0.250E+02 0.473E+02 0.537E+02 -.337E+00 -.262E+01 -.508E+01 0.903E-04 0.373E-04 -.998E-05
-.273E+02 0.731E+02 -.210E+02 0.302E+02 -.778E+02 0.220E+02 -.299E+01 0.473E+01 -.104E+01 0.120E-04 -.141E-03 -.111E-03
0.276E+02 0.459E+01 -.707E+02 -.295E+02 -.260E+01 0.756E+02 0.188E+01 -.204E+01 -.487E+01 -.746E-04 -.156E-03 0.316E-04
0.583E+02 0.416E+02 0.278E+02 -.627E+02 -.429E+02 -.310E+02 0.446E+01 0.125E+01 0.321E+01 0.160E-04 -.193E-03 -.104E-03
-.596E+02 0.783E+01 0.506E+00 0.645E+02 -.928E+01 -.438E+00 -.488E+01 0.145E+01 -.723E-01 -.255E-03 -.156E-03 -.125E-04
0.585E+01 -.381E+02 0.529E+02 -.651E+01 0.407E+02 -.576E+02 0.666E+00 -.258E+01 0.462E+01 -.262E-03 -.309E-03 0.287E-05
0.461E+01 -.463E+02 -.456E+02 -.514E+01 0.496E+02 0.498E+02 0.536E+00 -.330E+01 -.415E+01 0.748E-04 -.147E-03 -.205E-03
0.778E+02 -.140E+02 0.756E+01 -.835E+02 0.135E+02 -.819E+01 0.566E+01 0.493E+00 0.627E+00 -.113E-04 0.145E-03 0.156E-03
0.507E+01 -.561E+02 -.551E+02 -.406E+01 0.591E+02 0.597E+02 -.101E+01 -.307E+01 -.459E+01 -.313E-03 0.955E-04 -.571E-04
-.211E+01 -.537E+02 0.522E+02 0.420E+01 0.564E+02 -.566E+02 -.210E+01 -.270E+01 0.446E+01 -.264E-03 0.122E-03 0.147E-03
-.157E+03 0.125E+03 0.600E+02 0.183E+03 -.134E+03 -.807E+02 -.255E+02 0.878E+01 0.208E+02 0.392E-03 -.201E-02 0.847E-05
0.130E+03 0.164E+03 -.142E+02 -.153E+03 -.199E+03 0.175E+02 0.229E+02 0.354E+02 -.335E+01 0.814E-03 -.531E-04 -.327E-03
0.142E+03 0.547E+02 -.259E+02 -.159E+03 -.831E+02 0.268E+02 0.172E+02 0.285E+02 -.819E+00 -.171E-02 0.141E-02 -.229E-03
-----------------------------------------------------------------------------------------------
-.199E+02 -.591E+02 -.180E+02 0.000E+00 -.426E-13 -.355E-14 0.199E+02 0.591E+02 0.180E+02 -.125E-02 -.621E-02 -.447E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76639 10.20280 10.70720 -0.061269 -0.030462 0.030068
6.80201 10.96671 9.35930 0.042987 0.001824 -0.024907
7.53758 12.07099 9.54770 -0.014757 0.013551 -0.032175
5.01357 7.64123 11.27692 0.012111 0.012496 0.000161
24.52280 10.17154 9.69093 -0.020320 -0.008441 -0.019430
3.62457 11.90895 10.49171 -0.027204 -0.008640 0.000310
6.78541 10.49618 8.36737 0.016031 -0.021602 -0.006847
8.11326 12.52622 8.73821 0.027534 0.019637 -0.033692
7.59743 12.57141 10.51827 0.001124 -0.014202 0.029945
5.59301 6.72821 11.47648 -0.035371 0.017050 -0.019511
4.65155 8.05583 12.23289 0.010414 -0.041092 -0.030849
4.14329 7.39843 10.64499 0.063627 0.012031 0.030795
25.59785 9.85362 9.70633 0.011781 0.005934 -0.004246
24.39001 10.71690 8.72943 0.010436 -0.004926 -0.007902
24.41680 10.86593 10.55384 0.004088 0.016333 0.030935
2.53735 11.81245 10.37102 -0.004985 0.030772 -0.009167
3.83191 12.50425 11.39516 -0.005744 -0.005690 0.027298
4.04384 12.43189 9.61663 -0.014581 0.003459 -0.002212
5.87238 8.56607 10.59262 -0.009334 -0.024358 0.046915
23.77527 9.04036 9.79785 -0.004726 -0.020531 0.001008
4.15725 10.58614 10.60612 -0.001843 0.046859 -0.006496
-----------------------------------------------------------------------------------
total drift: -0.000656 -0.000434 -0.003419
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7356528156 eV
energy without entropy= -111.7171987348 energy(sigma->0) = -111.72950146
d Force = 0.1151471E-02[ 0.786E-03, 0.152E-02] d Energy = 0.1169733E-02-0.183E-04
d Force = 0.5377647E+00[ 0.540E+00, 0.535E+00] d Ewald = 0.5377654E+00-0.713E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001170 1 .order -0.001151 -0.001517 -0.000786
(g-gl).g = 0.321E-02 g.g = 0.414E-02 gl.gl = 0.325E-02
g(Force) = 0.414E-02 g(Stress)= 0.000E+00 ortho = 0.179E-03
gamma = 0.98721
trial = 0.35141
opt step = 0.72897 (harmonic = 0.72897) maximal distance =0.00762180
next E = -111.736057 (d E = -0.00157)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2733656E-03 (-0.1681351E-01)
number of electron 54.0000035 magnetization 1.7446656
augmentation part 2.3906795 magnetization 0.1861013
free energy = -0.111735923699E+03 energy without entropy= -0.111716167840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1430010E-03 (-0.3379949E-03)
number of electron 54.0000035 magnetization 1.7450683
augmentation part 2.3883738 magnetization 0.1630461
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3635
0.3635
free energy = -0.111735780698E+03 energy without entropy= -0.111719450524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1589182E-03 (-0.3372802E-04)
number of electron 54.0000035 magnetization 1.7455519
augmentation part 2.3891537 magnetization 0.1692981
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7095
0.7956 0.6234
free energy = -0.111735939616E+03 energy without entropy= -0.111718270989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1122265E-03 (-0.3263189E-04)
number of electron 54.0000035 magnetization 1.7449347
augmentation part 2.3923011 magnetization 0.2045389
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6719
1.2019 0.4069 0.4069
free energy = -0.111736051842E+03 energy without entropy= -0.111714164420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2318887E-03 (-0.1660786E-04)
number of electron 54.0000035 magnetization 1.7449013
augmentation part 2.3896522 magnetization 0.1726940
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8054
1.2299 1.2299 0.3810 0.3810
free energy = -0.111735819954E+03 energy without entropy= -0.111717786269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1926155E-03 (-0.1014009E-04)
number of electron 54.0000035 magnetization 1.7448801
augmentation part 2.3895482 magnetization 0.1714402
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
2.1171 2.1171 0.7597 0.3810 0.3810
free energy = -0.111736012569E+03 energy without entropy= -0.111718088413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4301279E-04 (-0.8934361E-05)
number of electron 54.0000035 magnetization 1.7447677
augmentation part 2.3900415 magnetization 0.1783777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1018
2.0281 2.0281 1.0789 0.3798 0.3798 0.7158
free energy = -0.111735969556E+03 energy without entropy= -0.111717177240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6230033E-04 (-0.7425153E-05)
number of electron 54.0000035 magnetization 1.7448172
augmentation part 2.3898723 magnetization 0.1756467
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
2.1048 1.6483 1.6483 0.9266 0.3795 0.3795 0.6553
free energy = -0.111736031857E+03 energy without entropy= -0.111717600017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1747380E-04 (-0.7344350E-05)
number of electron 54.0000035 magnetization 1.7448305
augmentation part 2.3898948 magnetization 0.1752853
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
2.0129 2.0129 2.2376 0.3795 0.3795 0.8920 0.8920 0.6518
free energy = -0.111736049330E+03 energy without entropy= -0.111717637479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2069690E-05 (-0.6048481E-05)
number of electron 54.0000035 magnetization 1.7448305
augmentation part 2.3898948 magnetization 0.1752853
free energy = -0.111736051400E+03 energy without entropy= -0.111717529903E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3404 2 -59.1392 3 -59.4143 4 -60.0015 5 -59.2737
6 -60.0880 7 -42.5598 8 -42.5663 9 -42.6004 10 -42.2338
11 -42.3036 12 -42.1960 13 -42.1782 14 -41.4629 15 -41.5055
16 -42.3354 17 -42.3649 18 -42.3288 19 -81.0432 20 -79.7062
21 -81.0929
E-fermi : -4.5711 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 -25.9352 1.00000
2 -25.4605 1.00000
3 -24.4719 1.00000
4 -19.4098 1.00000
5 -17.5075 1.00000
6 -17.1365 1.00000
7 -15.7200 1.00000
8 -14.7617 1.00000
9 -13.3680 1.00000
10 -12.2283 1.00000
11 -11.9607 1.00000
12 -11.4271 1.00000
13 -11.3439 1.00000
14 -11.1444 1.00000
15 -10.9078 1.00000
16 -10.7520 1.00000
17 -10.4232 1.00000
18 -10.3578 1.00000
19 -9.5554 1.00000
20 -9.0665 1.00000
21 -8.1655 1.00000
22 -7.8851 1.00000
23 -7.8275 1.00000
24 -7.3967 1.00000
25 -7.2460 1.00000
26 -6.4658 1.00000
27 -5.3993 1.00000
28 -4.6717 0.87192
29 -2.1341 -0.00000
30 -0.7221 -0.00000
31 -0.5799 -0.00000
32 -0.3390 -0.00000
33 -0.2349 -0.00000
34 -0.1169 -0.00000
35 -0.0778 -0.00000
36 0.1160 -0.00000
37 0.1512 -0.00000
38 0.2037 -0.00000
39 0.2551 -0.00000
40 0.2918 -0.00000
41 0.3115 -0.00000
42 0.3573 -0.00000
43 0.4229 -0.00000
44 0.4441 -0.00000
45 0.4591 -0.00000
46 0.4939 -0.00000
47 0.5329 -0.00000
48 0.5407 -0.00000
49 0.5725 -0.00000
50 0.5885 -0.00000
51 0.6048 -0.00000
52 0.6227 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8433 1.00000
2 -25.3707 1.00000
3 -23.5763 1.00000
4 -19.3688 1.00000
5 -17.4779 1.00000
6 -17.1162 1.00000
7 -15.3929 1.00000
8 -14.6911 1.00000
9 -13.2638 1.00000
10 -12.1788 1.00000
11 -11.8943 1.00000
12 -11.3776 1.00000
13 -11.3065 1.00000
14 -11.1064 1.00000
15 -10.8925 1.00000
16 -10.3725 1.00000
17 -10.2622 1.00000
18 -10.1009 1.00000
19 -9.1232 1.00000
20 -8.8848 1.00000
21 -7.9869 1.00000
22 -7.7923 1.00000
23 -7.7431 1.00000
24 -7.3533 1.00000
25 -7.1496 1.00000
26 -4.9946 1.00537
27 -4.4684 0.12271
28 -3.1543 -0.00000
29 -2.0683 -0.00000
30 -0.6232 -0.00000
31 -0.4653 -0.00000
32 -0.2633 -0.00000
33 -0.1445 -0.00000
34 -0.0593 -0.00000
35 0.0979 -0.00000
36 0.1885 -0.00000
37 0.2247 -0.00000
38 0.3002 -0.00000
39 0.3281 -0.00000
40 0.3639 -0.00000
41 0.3977 -0.00000
42 0.4275 -0.00000
43 0.4747 -0.00000
44 0.5080 -0.00000
45 0.5198 -0.00000
46 0.5642 -0.00000
47 0.5954 -0.00000
48 0.6057 -0.00000
49 0.6197 -0.00000
50 0.6556 -0.00000
51 0.6733 -0.00000
52 0.7014 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.001 -0.003 0.020 -0.003
27.538 38.436 -0.002 0.015 -0.002 -0.005 0.028 -0.004
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.168 0.004
-0.001 -0.002 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.003 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.028 0.005 8.168 0.004 0.009 15.247 0.008
-0.003 -0.004 -0.000 0.004 8.164 -0.001 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.008 -0.008 -0.008 -0.016 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.022 -0.020 -0.022
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.020 -0.003 8.109 -0.004 -0.006 15.140 -0.008
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.008 15.167
total augmentation occupancy for first ion, spin component: 1
9.209 -4.597 -1.610 -1.557 -1.732 0.635 0.499 0.686
-4.597 2.594 1.134 0.960 1.213 -0.404 -0.252 -0.436
-1.610 1.134 5.129 -0.419 -0.423 -1.630 0.133 0.206
-1.557 0.960 -0.419 2.608 -0.544 0.132 -0.589 0.181
-1.732 1.213 -0.423 -0.544 4.978 0.205 0.182 -1.556
0.635 -0.404 -1.630 0.132 0.205 0.544 -0.035 -0.085
0.499 -0.252 0.133 -0.589 0.182 -0.035 0.157 -0.053
0.686 -0.436 0.206 0.181 -1.556 -0.085 -0.053 0.513
total augmentation occupancy for first ion, spin component: 2
0.566 -0.358 0.016 -0.050 0.017 -0.012 -0.018 -0.010
-0.358 0.292 0.062 0.259 0.061 -0.001 -0.009 -0.003
0.016 0.062 0.150 0.148 0.055 -0.043 -0.002 -0.004
-0.050 0.259 0.148 0.565 0.146 -0.005 -0.051 -0.004
0.017 0.061 0.055 0.146 0.149 -0.004 -0.001 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.051 -0.001 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.94153 1778.46850 197.54231 210.23088 -343.19282 -320.54882
Hartree 1716.89847 2182.92196 1049.69041 108.74234 -275.54831 -230.86067
E(xc) -214.43685 -213.38362 -214.34185 0.76806 -0.01967 -0.30438
Local -3353.54974 -4501.64659 -1839.58799 -311.33789 616.01210 544.77360
n-local -86.02292 -84.13445 -95.12628 -1.80132 -3.03831 -1.74083
augment 13.16110 12.11035 16.44516 0.23763 0.61710 0.40623
Kinetic 848.96734 821.92886 881.11138 -6.82789 5.05152 8.11955
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0969232 -2.7908447 -3.3227238 0.0118118 -0.1184026 -0.1553315
in kB -0.4134850 -0.3726190 -0.4436327 0.0015771 -0.0158085 -0.0207391
external PRESSURE = -0.4099123 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.102E+03 -.561E+02 -.813E+02 0.103E+03 0.568E+02 0.793E+02 -.440E+00 -.781E+00 0.204E+01 0.413E-04 -.307E-03 0.636E-03
-.455E+02 0.291E+02 0.792E+02 0.440E+02 -.309E+02 -.782E+02 0.152E+01 0.177E+01 -.103E+01 0.857E-03 -.194E-02 0.248E-02
-.126E+03 -.128E+03 0.144E+02 0.126E+03 0.129E+03 -.145E+02 -.678E+00 -.571E+00 -.101E+00 -.238E-04 -.190E-02 0.182E-02
0.688E+02 0.168E+03 -.818E+02 -.730E+02 -.173E+03 0.849E+02 0.414E+01 0.493E+01 -.309E+01 0.155E-02 0.243E-03 -.102E-02
-.517E+02 -.112E+03 0.120E+02 0.529E+02 0.116E+03 -.124E+02 -.118E+01 -.422E+01 0.484E+00 0.894E-03 0.219E-03 -.340E-02
0.113E+03 -.164E+03 0.287E+01 -.116E+03 0.170E+03 -.358E+01 0.296E+01 -.639E+01 0.654E+00 -.674E-03 0.106E-03 0.160E-02
-.119E+02 0.236E+02 0.713E+02 0.119E+02 -.261E+02 -.763E+02 0.757E-01 0.241E+01 0.501E+01 0.660E-04 -.287E-03 0.449E-03
-.454E+02 -.370E+02 0.457E+02 0.485E+02 0.394E+02 -.499E+02 -.303E+01 -.235E+01 0.425E+01 -.314E-04 -.260E-03 0.399E-03
-.247E+02 -.448E+02 -.486E+02 0.250E+02 0.475E+02 0.538E+02 -.342E+00 -.265E+01 -.511E+01 -.187E-03 -.460E-03 0.329E-04
-.273E+02 0.731E+02 -.208E+02 0.303E+02 -.778E+02 0.218E+02 -.299E+01 0.473E+01 -.103E+01 -.550E-04 0.392E-03 -.227E-03
0.277E+02 0.478E+01 -.707E+02 -.295E+02 -.280E+01 0.755E+02 0.189E+01 -.201E+01 -.487E+01 0.153E-03 0.271E-03 -.246E-03
0.582E+02 0.416E+02 0.278E+02 -.626E+02 -.429E+02 -.310E+02 0.444E+01 0.125E+01 0.320E+01 0.292E-03 0.156E-03 -.610E-04
-.596E+02 0.779E+01 0.457E+00 0.645E+02 -.923E+01 -.380E+00 -.488E+01 0.145E+01 -.788E-01 0.543E-03 -.129E-03 -.467E-04
0.587E+01 -.382E+02 0.529E+02 -.653E+01 0.407E+02 -.576E+02 0.668E+00 -.259E+01 0.461E+01 -.106E-03 0.141E-03 -.537E-03
0.462E+01 -.462E+02 -.455E+02 -.514E+01 0.495E+02 0.497E+02 0.534E+00 -.328E+01 -.413E+01 0.169E-03 0.452E-03 0.339E-03
0.777E+02 -.139E+02 0.757E+01 -.833E+02 0.134E+02 -.820E+01 0.564E+01 0.491E+00 0.627E+00 -.259E-04 0.888E-04 0.256E-03
0.518E+01 -.560E+02 -.551E+02 -.418E+01 0.591E+02 0.597E+02 -.995E+00 -.307E+01 -.459E+01 -.126E-03 -.384E-05 0.147E-03
-.205E+01 -.537E+02 0.521E+02 0.410E+01 0.564E+02 -.565E+02 -.208E+01 -.269E+01 0.444E+01 -.122E-03 0.736E-04 0.155E-03
-.157E+03 0.124E+03 0.596E+02 0.183E+03 -.133E+03 -.803E+02 -.255E+02 0.866E+01 0.207E+02 0.610E-03 0.103E-02 0.256E-02
0.130E+03 0.164E+03 -.143E+02 -.153E+03 -.199E+03 0.177E+02 0.229E+02 0.355E+02 -.341E+01 0.209E-02 -.284E-02 -.187E-03
0.142E+03 0.547E+02 -.257E+02 -.159E+03 -.831E+02 0.264E+02 0.172E+02 0.284E+02 -.760E+00 0.115E-02 0.135E-02 0.128E-02
-----------------------------------------------------------------------------------------------
-.198E+02 -.590E+02 -.179E+02 -.142E-12 0.000E+00 0.711E-14 0.198E+02 0.590E+02 0.179E+02 0.707E-02 -.361E-02 0.643E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76365 10.20454 10.70813 0.011359 -0.055957 0.020531
6.80381 10.96564 9.36021 0.017871 0.002095 -0.011589
7.53752 12.07146 9.54757 0.004444 -0.036894 -0.125083
5.01542 7.64061 11.27658 -0.025317 -0.016320 0.001495
24.52281 10.17043 9.68985 -0.020731 0.045562 0.018736
3.62338 11.91107 10.49270 -0.072917 0.018603 -0.048320
6.78750 10.49296 8.36894 0.020996 -0.015737 0.002937
8.11581 12.52278 8.73687 0.014346 0.020114 -0.015588
7.59754 12.57192 10.51532 0.000707 0.026186 0.098031
5.59483 6.72703 11.47425 -0.031729 0.021086 -0.021803
4.65188 8.05096 12.23407 0.016865 -0.033414 -0.037464
4.14479 7.39754 10.64398 0.077856 0.017286 0.041424
25.59779 9.85364 9.70663 0.023549 0.004451 -0.001873
24.38980 10.71707 8.72944 0.008173 -0.002919 -0.017701
24.41653 10.86581 10.55421 0.011573 -0.012567 -0.001339
2.53481 11.81408 10.37134 0.038542 0.030459 -0.005167
3.82829 12.50666 11.39653 0.004132 -0.010823 0.026204
4.04163 12.43584 9.61636 -0.026436 -0.018160 0.037218
5.87255 8.56709 10.59444 -0.008154 0.011171 0.044734
23.77621 9.03998 9.79782 -0.021992 -0.045001 0.002204
4.15694 10.58900 10.60574 -0.043135 0.050779 -0.007586
-----------------------------------------------------------------------------------
total drift: 0.000595 -0.003745 -0.002682
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7360514001 eV
energy without entropy= -111.7175299028 energy(sigma->0) = -111.72987757
d Force = 0.4241538E-03[ 0.402E-05, 0.844E-03] d Energy = 0.3985845E-03 0.256E-04
d Force = 0.5835849E+00[ 0.587E+00, 0.581E+00] d Ewald = 0.5835857E+00-0.826E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7392045E-03 (-0.2641223E-01)
number of electron 54.0000034 magnetization 1.7447882
augmentation part 2.3906231 magnetization 0.1751283
free energy = -0.111736788535E+03 energy without entropy= -0.111718314642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3178523E-03 (-0.5212403E-03)
number of electron 54.0000034 magnetization 1.7441459
augmentation part 2.3913658 magnetization 0.1890405
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4747
0.4747
free energy = -0.111737106387E+03 energy without entropy= -0.111716863372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1513679E-03 (-0.3501657E-04)
number of electron 54.0000034 magnetization 1.7442248
augmentation part 2.3893668 magnetization 0.1680476
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6199
0.9424 0.2974
free energy = -0.111736955019E+03 energy without entropy= -0.111719665103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5465565E-04 (-0.1652478E-04)
number of electron 54.0000034 magnetization 1.7448461
augmentation part 2.3895014 magnetization 0.1644316
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7994
1.2511 0.5736 0.5736
free energy = -0.111737009675E+03 energy without entropy= -0.111719876789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5070682E-04 (-0.3104343E-04)
number of electron 54.0000034 magnetization 1.7442188
augmentation part 2.3928877 magnetization 0.2041431
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8941
1.8850 0.9131 0.3892 0.3892
free energy = -0.111737060382E+03 energy without entropy= -0.111715067645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1678016E-03 (-0.1655343E-04)
number of electron 54.0000034 magnetization 1.7441711
augmentation part 2.3903177 magnetization 0.1727798
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0499
1.8500 1.8500 0.7826 0.3833 0.3833
free energy = -0.111736892580E+03 energy without entropy= -0.111718658168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1799374E-03 (-0.4455912E-05)
number of electron 54.0000034 magnetization 1.7441918
augmentation part 2.3901280 magnetization 0.1713284
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0931
2.0647 2.0647 0.9798 0.6798 0.3847 0.3847
free energy = -0.111737072518E+03 energy without entropy= -0.111719021335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2516814E-04 (-0.4842892E-05)
number of electron 54.0000034 magnetization 1.7441568
augmentation part 2.3905983 magnetization 0.1773012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
2.1391 1.3691 1.3691 0.9332 0.6614 0.3847 0.3847
free energy = -0.111737097686E+03 energy without entropy= -0.111718292108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1179334E-04 (-0.3842760E-05)
number of electron 54.0000034 magnetization 1.7441410
augmentation part 2.3905299 magnetization 0.1757308
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
1.8256 1.8256 2.2739 0.3844 0.3844 0.8539 0.8539 0.6523
free energy = -0.111737109479E+03 energy without entropy= -0.111718510462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3479059E-05 (-0.2444229E-05)
number of electron 54.0000034 magnetization 1.7441410
augmentation part 2.3905299 magnetization 0.1757308
free energy = -0.111737112958E+03 energy without entropy= -0.111718650034E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3460 2 -59.1366 3 -59.4096 4 -60.0005 5 -59.2735
6 -60.0923 7 -42.5538 8 -42.5667 9 -42.5801 10 -42.2397
11 -42.3114 12 -42.2087 13 -42.1706 14 -41.4597 15 -41.5036
16 -42.3441 17 -42.3570 18 -42.3293 19 -81.0526 20 -79.7031
21 -81.1018
E-fermi : -4.5690 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 -25.9463 1.00000
2 -25.4747 1.00000
3 -24.4650 1.00000
4 -19.4076 1.00000
5 -17.5163 1.00000
6 -17.1444 1.00000
7 -15.7167 1.00000
8 -14.7522 1.00000
9 -13.3728 1.00000
10 -12.2401 1.00000
11 -11.9582 1.00000
12 -11.4324 1.00000
13 -11.3500 1.00000
14 -11.1526 1.00000
15 -10.9188 1.00000
16 -10.7448 1.00000
17 -10.4191 1.00000
18 -10.3543 1.00000
19 -9.5523 1.00000
20 -9.0611 1.00000
21 -8.1692 1.00000
22 -7.8897 1.00000
23 -7.8260 1.00000
24 -7.3960 1.00000
25 -7.2531 1.00000
26 -6.4620 1.00000
27 -5.3982 1.00000
28 -4.6699 0.87245
29 -2.1240 -0.00000
30 -0.7233 -0.00000
31 -0.5843 -0.00000
32 -0.3404 -0.00000
33 -0.2393 -0.00000
34 -0.1205 -0.00000
35 -0.0783 -0.00000
36 0.1176 -0.00000
37 0.1487 -0.00000
38 0.2046 -0.00000
39 0.2563 -0.00000
40 0.2894 -0.00000
41 0.3104 -0.00000
42 0.3506 -0.00000
43 0.4188 -0.00000
44 0.4410 -0.00000
45 0.4568 -0.00000
46 0.4956 -0.00000
47 0.5339 -0.00000
48 0.5397 -0.00000
49 0.5683 -0.00000
50 0.5869 -0.00000
51 0.6131 -0.00000
52 0.6214 -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 -25.3849 1.00000
3 -23.5698 1.00000
4 -19.3666 1.00000
5 -17.4866 1.00000
6 -17.1241 1.00000
7 -15.3900 1.00000
8 -14.6815 1.00000
9 -13.2693 1.00000
10 -12.1906 1.00000
11 -11.8918 1.00000
12 -11.3827 1.00000
13 -11.3125 1.00000
14 -11.1146 1.00000
15 -10.9035 1.00000
16 -10.3680 1.00000
17 -10.2591 1.00000
18 -10.0938 1.00000
19 -9.1205 1.00000
20 -8.8788 1.00000
21 -7.9916 1.00000
22 -7.7971 1.00000
23 -7.7413 1.00000
24 -7.3528 1.00000
25 -7.1568 1.00000
26 -4.9935 1.00527
27 -4.4662 0.12228
28 -3.1533 -0.00000
29 -2.0585 -0.00000
30 -0.6193 -0.00000
31 -0.4691 -0.00000
32 -0.2608 -0.00000
33 -0.1407 -0.00000
34 -0.0562 -0.00000
35 0.0982 -0.00000
36 0.1833 -0.00000
37 0.2227 -0.00000
38 0.2983 -0.00000
39 0.3308 -0.00000
40 0.3585 -0.00000
41 0.3983 -0.00000
42 0.4263 -0.00000
43 0.4778 -0.00000
44 0.5092 -0.00000
45 0.5220 -0.00000
46 0.5611 -0.00000
47 0.5914 -0.00000
48 0.6057 -0.00000
49 0.6166 -0.00000
50 0.6503 -0.00000
51 0.6656 -0.00000
52 0.7005 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.003
27.539 38.437 -0.003 0.015 -0.002 -0.005 0.028 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.168 0.004
-0.002 -0.002 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.028 0.005 8.168 0.004 0.009 15.247 0.008
-0.003 -0.005 -0.000 0.004 8.164 -0.001 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.008 -0.008 -0.008 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.022
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.008
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.008 15.167
total augmentation occupancy for first ion, spin component: 1
9.208 -4.598 -1.617 -1.549 -1.737 0.636 0.496 0.688
-4.598 2.595 1.137 0.956 1.216 -0.405 -0.251 -0.437
-1.617 1.137 5.133 -0.417 -0.437 -1.631 0.132 0.211
-1.549 0.956 -0.417 2.599 -0.538 0.131 -0.586 0.179
-1.737 1.216 -0.437 -0.538 4.980 0.210 0.179 -1.557
0.636 -0.405 -1.631 0.131 0.210 0.545 -0.034 -0.087
0.496 -0.251 0.132 -0.586 0.179 -0.034 0.156 -0.052
0.688 -0.437 0.211 0.179 -1.557 -0.087 -0.052 0.513
total augmentation occupancy for first ion, spin component: 2
0.565 -0.358 0.015 -0.050 0.016 -0.012 -0.018 -0.010
-0.358 0.292 0.063 0.259 0.061 -0.001 -0.009 -0.003
0.015 0.063 0.150 0.148 0.055 -0.043 -0.002 -0.004
-0.050 0.259 0.148 0.564 0.145 -0.005 -0.050 -0.004
0.016 0.061 0.055 0.145 0.148 -0.004 -0.001 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.001 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.56350 1778.90673 196.50082 208.90123 -343.41674 -320.45575
Hartree 1716.55857 2182.72558 1049.19860 108.08068 -275.64910 -230.71998
E(xc) -214.43977 -213.38397 -214.34463 0.76700 -0.02139 -0.30507
Local -3352.80410 -4501.76172 -1838.17502 -309.40027 616.33302 544.44559
n-local -86.05263 -84.14367 -95.16417 -1.82778 -3.00758 -1.74801
augment 13.16447 12.10805 16.45100 0.24437 0.60998 0.41772
Kinetic 849.01680 821.85885 881.16680 -6.73047 5.02223 8.27158
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0490207 -2.7460026 -3.4224559 0.0347683 -0.1295850 -0.0939360
in kB -0.4070893 -0.3666319 -0.4569484 0.0046421 -0.0173015 -0.0125418
external PRESSURE = -0.4102232 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.102E+03 -.562E+02 -.812E+02 0.102E+03 0.569E+02 0.792E+02 -.435E+00 -.763E+00 0.197E+01 -.348E-03 -.379E-02 -.173E-02
-.455E+02 0.295E+02 0.788E+02 0.440E+02 -.313E+02 -.778E+02 0.147E+01 0.176E+01 -.105E+01 0.465E-02 -.759E-03 -.480E-02
-.125E+03 -.128E+03 0.147E+02 0.126E+03 0.129E+03 -.147E+02 -.649E+00 -.573E+00 -.527E-01 0.347E-02 0.208E-03 -.377E-02
0.687E+02 0.168E+03 -.816E+02 -.729E+02 -.173E+03 0.847E+02 0.415E+01 0.494E+01 -.308E+01 -.176E-02 -.611E-02 -.935E-04
-.515E+02 -.112E+03 0.121E+02 0.527E+02 0.116E+03 -.125E+02 -.116E+01 -.422E+01 0.514E+00 -.537E-02 -.103E-01 -.317E-02
0.113E+03 -.164E+03 0.287E+01 -.116E+03 0.170E+03 -.356E+01 0.298E+01 -.639E+01 0.669E+00 -.719E-02 0.419E-02 -.687E-03
-.120E+02 0.238E+02 0.712E+02 0.119E+02 -.262E+02 -.762E+02 0.740E-01 0.242E+01 0.501E+01 0.515E-03 -.543E-03 -.986E-03
-.456E+02 -.369E+02 0.457E+02 0.486E+02 0.392E+02 -.499E+02 -.305E+01 -.234E+01 0.425E+01 0.515E-03 0.898E-05 -.495E-03
-.246E+02 -.448E+02 -.485E+02 0.250E+02 0.474E+02 0.537E+02 -.341E+00 -.263E+01 -.508E+01 0.703E-03 0.622E-03 -.643E-04
-.273E+02 0.732E+02 -.207E+02 0.303E+02 -.779E+02 0.217E+02 -.299E+01 0.474E+01 -.102E+01 -.585E-03 -.260E-03 -.188E-03
0.277E+02 0.496E+01 -.707E+02 -.296E+02 -.298E+01 0.756E+02 0.190E+01 -.199E+01 -.489E+01 -.447E-03 -.122E-02 -.165E-03
0.583E+02 0.416E+02 0.279E+02 -.627E+02 -.429E+02 -.311E+02 0.446E+01 0.125E+01 0.322E+01 0.828E-05 -.772E-03 0.190E-03
-.596E+02 0.775E+01 0.419E+00 0.645E+02 -.918E+01 -.338E+00 -.488E+01 0.145E+01 -.836E-01 -.184E-02 -.757E-03 0.849E-04
0.587E+01 -.382E+02 0.529E+02 -.653E+01 0.408E+02 -.575E+02 0.666E+00 -.260E+01 0.462E+01 -.651E-03 -.149E-02 0.966E-03
0.462E+01 -.462E+02 -.455E+02 -.514E+01 0.494E+02 0.496E+02 0.530E+00 -.327E+01 -.413E+01 -.281E-03 -.147E-02 -.970E-03
0.777E+02 -.139E+02 0.757E+01 -.834E+02 0.134E+02 -.820E+01 0.565E+01 0.493E+00 0.628E+00 -.924E-03 0.386E-03 -.237E-04
0.524E+01 -.559E+02 -.551E+02 -.425E+01 0.590E+02 0.597E+02 -.985E+00 -.305E+01 -.459E+01 -.133E-02 0.749E-03 0.656E-04
-.207E+01 -.537E+02 0.520E+02 0.412E+01 0.564E+02 -.564E+02 -.208E+01 -.269E+01 0.444E+01 -.118E-02 0.642E-03 -.359E-03
-.157E+03 0.124E+03 0.591E+02 0.183E+03 -.132E+03 -.797E+02 -.256E+02 0.857E+01 0.207E+02 -.129E-02 -.106E-01 0.102E-02
0.130E+03 0.164E+03 -.144E+02 -.153E+03 -.199E+03 0.178E+02 0.229E+02 0.355E+02 -.344E+01 0.326E-02 -.541E-03 -.345E-03
0.142E+03 0.547E+02 -.254E+02 -.159E+03 -.830E+02 0.261E+02 0.172E+02 0.284E+02 -.729E+00 -.120E-01 0.139E-02 -.323E-02
-----------------------------------------------------------------------------------------------
-.197E+02 -.589E+02 -.178E+02 -.284E-13 -.426E-13 -.533E-13 0.197E+02 0.589E+02 0.178E+02 -.221E-01 -.305E-01 -.187E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76109 10.20525 10.70946 0.054654 -0.019628 0.004563
6.80597 10.96459 9.36091 -0.040961 -0.046655 -0.012655
7.53755 12.07124 9.54506 0.039517 0.007134 -0.041197
5.01682 7.63968 11.27625 -0.014297 -0.025689 0.012278
24.52244 10.17016 9.68911 -0.006495 0.036757 0.040991
3.62080 11.91357 10.49280 -0.042784 0.054656 -0.020047
6.79001 10.48941 8.37059 0.022040 -0.015787 0.009047
8.11867 12.51967 8.73521 0.013565 0.027190 -0.024724
7.59767 12.57294 10.51418 -0.004462 0.009013 0.042624
5.59609 6.72623 11.47158 -0.015315 0.006132 -0.019670
4.65252 8.04538 12.23456 0.011342 -0.016524 -0.017705
4.14779 7.39696 10.64375 0.041673 0.010579 0.015134
25.59818 9.85374 9.70689 0.007847 0.008942 -0.001863
24.38975 10.71719 8.72912 0.003116 -0.002741 -0.020376
24.41647 10.86545 10.55456 0.010737 -0.025086 -0.017704
2.53298 11.81630 10.37157 0.015592 0.024469 -0.010021
3.82469 12.50890 11.39842 0.000813 -0.024814 -0.004577
4.03890 12.43949 9.61679 -0.028542 -0.018755 0.044650
5.87257 8.56833 10.59714 -0.005594 0.017641 0.033240
23.77675 9.03874 9.79782 -0.014876 -0.028059 -0.001170
4.15581 10.59287 10.60521 -0.047571 0.021222 -0.010816
-----------------------------------------------------------------------------------
total drift: 0.000270 -0.005606 0.000665
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7371129583 eV
energy without entropy= -111.7186500337 energy(sigma->0) = -111.73095865
d Force = 0.1052975E-02[ 0.706E-03, 0.140E-02] d Energy = 0.1061558E-02-0.858E-05
d Force = 0.9812607E+00[ 0.985E+00, 0.977E+00] d Ewald = 0.9812583E+00 0.246E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001062 1 .order -0.001053 -0.001400 -0.000706
(g-gl).g = 0.404E-02 g.g = 0.356E-02 gl.gl = 0.414E-02
g(Force) = 0.356E-02 g(Stress)= 0.000E+00 ortho = 0.107E-04
gamma = 0.97533
trial = 0.39244
opt step = 0.79194 (harmonic = 0.79194) maximal distance =0.00779803
next E = -111.737464 (d E = -0.00141)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3345171E-04 (-0.2737183E-01)
number of electron 54.0000032 magnetization 1.7441601
augmentation part 2.3912264 magnetization 0.1747553
free energy = -0.111737142931E+03 energy without entropy= -0.111718560693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3195772E-03 (-0.5411409E-03)
number of electron 54.0000032 magnetization 1.7434863
augmentation part 2.3921072 magnetization 0.1906354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4366
0.4366
free energy = -0.111737462508E+03 energy without entropy= -0.111716889583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1604427E-03 (-0.3682812E-04)
number of electron 54.0000032 magnetization 1.7435291
augmentation part 2.3899698 magnetization 0.1682530
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6243
0.9547 0.2939
free energy = -0.111737302065E+03 energy without entropy= -0.111719846899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5877727E-04 (-0.1625014E-04)
number of electron 54.0000032 magnetization 1.7442104
augmentation part 2.3899556 magnetization 0.1625436
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8040
1.3085 0.5518 0.5518
free energy = -0.111737360843E+03 energy without entropy= -0.111720326526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3999083E-04 (-0.3249531E-04)
number of electron 54.0000032 magnetization 1.7435665
augmentation part 2.3936180 magnetization 0.2054504
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9163
2.0127 0.8783 0.3871 0.3871
free energy = -0.111737400834E+03 energy without entropy= -0.111715124276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1615805E-03 (-0.1678674E-04)
number of electron 54.0000032 magnetization 1.7435252
augmentation part 2.3909960 magnetization 0.1734599
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0020
1.7297 1.7297 0.7823 0.3842 0.3842
free energy = -0.111737239253E+03 energy without entropy= -0.111718775743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1985376E-03 (-0.3351943E-05)
number of electron 54.0000032 magnetization 1.7435240
augmentation part 2.3908283 magnetization 0.1721138
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0902
2.0515 2.0515 0.9964 0.6714 0.3852 0.3852
free energy = -0.111737437791E+03 energy without entropy= -0.111719141364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2208868E-04 (-0.3175786E-05)
number of electron 54.0000032 magnetization 1.7434930
augmentation part 2.3911923 magnetization 0.1771514
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0110
2.1802 1.2768 1.2768 0.9156 0.3852 0.3852 0.6569
free energy = -0.111737459879E+03 energy without entropy= -0.111718530949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 9) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.7379578E-05 (-0.2354199E-05)
number of electron 54.0000032 magnetization 1.7434930
augmentation part 2.3911923 magnetization 0.1771514
free energy = -0.111737467259E+03 energy without entropy= -0.111718708063E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3510 2 -59.1335 3 -59.4040 4 -60.0011 5 -59.2737
6 -60.0965 7 -42.5473 8 -42.5670 9 -42.5582 10 -42.2464
11 -42.3197 12 -42.2226 13 -42.1629 14 -41.4566 15 -41.5028
16 -42.3528 17 -42.3483 18 -42.3292 19 -81.0621 20 -79.7008
21 -81.1089
E-fermi : -4.5669 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 -25.9569 1.00000
2 -25.4886 1.00000
3 -24.4587 1.00000
4 -19.4049 1.00000
5 -17.5251 1.00000
6 -17.1526 1.00000
7 -15.7138 1.00000
8 -14.7421 1.00000
9 -13.3772 1.00000
10 -12.2519 1.00000
11 -11.9551 1.00000
12 -11.4375 1.00000
13 -11.3559 1.00000
14 -11.1608 1.00000
15 -10.9300 1.00000
16 -10.7378 1.00000
17 -10.4145 1.00000
18 -10.3513 1.00000
19 -9.5497 1.00000
20 -9.0550 1.00000
21 -8.1728 1.00000
22 -7.8942 1.00000
23 -7.8238 1.00000
24 -7.3948 1.00000
25 -7.2597 1.00000
26 -6.4587 1.00000
27 -5.3978 1.00000
28 -4.6674 0.87134
29 -2.1133 -0.00000
30 -0.7220 -0.00000
31 -0.5875 -0.00000
32 -0.3394 -0.00000
33 -0.2389 -0.00000
34 -0.1196 -0.00000
35 -0.0782 -0.00000
36 0.1171 -0.00000
37 0.1476 -0.00000
38 0.2050 -0.00000
39 0.2579 -0.00000
40 0.2898 -0.00000
41 0.3118 -0.00000
42 0.3505 -0.00000
43 0.4195 -0.00000
44 0.4442 -0.00000
45 0.4597 -0.00000
46 0.4967 -0.00000
47 0.5361 -0.00000
48 0.5418 -0.00000
49 0.5718 -0.00000
50 0.5858 -0.00000
51 0.6119 -0.00000
52 0.6238 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8651 1.00000
2 -25.3988 1.00000
3 -23.5638 1.00000
4 -19.3638 1.00000
5 -17.4953 1.00000
6 -17.1322 1.00000
7 -15.3874 1.00000
8 -14.6712 1.00000
9 -13.2745 1.00000
10 -12.2025 1.00000
11 -11.8887 1.00000
12 -11.3876 1.00000
13 -11.3185 1.00000
14 -11.1228 1.00000
15 -10.9147 1.00000
16 -10.3628 1.00000
17 -10.2564 1.00000
18 -10.0869 1.00000
19 -9.1182 1.00000
20 -8.8721 1.00000
21 -7.9963 1.00000
22 -7.8016 1.00000
23 -7.7386 1.00000
24 -7.3518 1.00000
25 -7.1636 1.00000
26 -4.9929 1.00514
27 -4.4646 0.12352
28 -3.1516 -0.00000
29 -2.0480 -0.00000
30 -0.6189 -0.00000
31 -0.4749 -0.00000
32 -0.2634 -0.00000
33 -0.1447 -0.00000
34 -0.0599 -0.00000
35 0.0964 -0.00000
36 0.1813 -0.00000
37 0.2195 -0.00000
38 0.2940 -0.00000
39 0.3288 -0.00000
40 0.3566 -0.00000
41 0.3949 -0.00000
42 0.4201 -0.00000
43 0.4741 -0.00000
44 0.5059 -0.00000
45 0.5196 -0.00000
46 0.5611 -0.00000
47 0.5873 -0.00000
48 0.6008 -0.00000
49 0.6140 -0.00000
50 0.6486 -0.00000
51 0.6613 -0.00000
52 0.7002 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.540 38.438 -0.003 0.015 -0.003 -0.006 0.028 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.004
-0.002 -0.003 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.004 -0.006 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.028 0.005 8.167 0.004 0.009 15.247 0.008
-0.004 -0.005 -0.000 0.004 8.164 -0.001 0.008 15.241
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.023 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.023 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.008
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.008 15.167
total augmentation occupancy for first ion, spin component: 1
9.206 -4.598 -1.623 -1.541 -1.742 0.639 0.493 0.689
-4.598 2.596 1.141 0.952 1.219 -0.406 -0.249 -0.438
-1.623 1.141 5.137 -0.414 -0.451 -1.633 0.131 0.216
-1.541 0.952 -0.414 2.590 -0.531 0.131 -0.583 0.176
-1.742 1.219 -0.451 -0.531 4.981 0.215 0.177 -1.558
0.639 -0.406 -1.633 0.131 0.215 0.546 -0.034 -0.089
0.493 -0.249 0.131 -0.583 0.177 -0.034 0.156 -0.051
0.689 -0.438 0.216 0.176 -1.558 -0.089 -0.051 0.513
total augmentation occupancy for first ion, spin component: 2
0.565 -0.358 0.015 -0.050 0.016 -0.012 -0.018 -0.010
-0.358 0.292 0.063 0.258 0.061 -0.001 -0.009 -0.003
0.015 0.063 0.151 0.148 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.148 0.562 0.144 -0.005 -0.050 -0.004
0.016 0.061 0.055 0.144 0.148 -0.004 -0.001 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.001 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.17073 1779.35200 195.44070 207.54111 -343.64507 -320.35557
Hartree 1716.25441 2182.45408 1048.62627 107.40891 -275.74957 -230.57394
E(xc) -214.44253 -213.38409 -214.34682 0.76599 -0.02303 -0.30553
Local -3352.09622 -4501.80580 -1836.62660 -307.40914 616.66564 544.10774
n-local -86.09730 -84.16227 -95.20437 -1.84924 -2.97804 -1.76429
augment 13.17177 12.10773 16.45757 0.24917 0.60240 0.42982
Kinetic 849.09557 821.79975 881.20548 -6.64858 4.98554 8.42595
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9994107 -2.6944514 -3.5036192 0.0582206 -0.1421206 -0.0358189
in kB -0.4004656 -0.3597491 -0.4677849 0.0077733 -0.0189752 -0.0047824
external PRESSURE = -0.4093332 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.563E+02 -.811E+02 0.102E+03 0.570E+02 0.792E+02 -.423E+00 -.736E+00 0.192E+01 -.667E-03 -.200E-02 0.511E-03
-.455E+02 0.300E+02 0.784E+02 0.440E+02 -.318E+02 -.773E+02 0.142E+01 0.175E+01 -.107E+01 0.193E-03 -.239E-02 0.596E-03
-.125E+03 -.129E+03 0.149E+02 0.126E+03 0.129E+03 -.149E+02 -.620E+00 -.574E+00 -.316E-02 -.217E-04 -.213E-02 -.547E-03
0.686E+02 0.168E+03 -.814E+02 -.728E+02 -.173E+03 0.844E+02 0.415E+01 0.495E+01 -.306E+01 -.321E-03 -.133E-02 -.484E-03
-.513E+02 -.112E+03 0.122E+02 0.525E+02 0.116E+03 -.126E+02 -.114E+01 -.423E+01 0.545E+00 0.710E-03 0.128E-04 -.645E-02
0.113E+03 -.164E+03 0.286E+01 -.116E+03 0.170E+03 -.354E+01 0.301E+01 -.639E+01 0.684E+00 -.143E-02 -.138E-02 0.525E-03
-.120E+02 0.239E+02 0.711E+02 0.120E+02 -.264E+02 -.760E+02 0.720E-01 0.243E+01 0.500E+01 -.219E-04 -.490E-03 0.133E-03
-.457E+02 -.367E+02 0.457E+02 0.488E+02 0.391E+02 -.499E+02 -.307E+01 -.232E+01 0.425E+01 0.196E-04 -.321E-03 -.299E-04
-.246E+02 -.448E+02 -.484E+02 0.249E+02 0.474E+02 0.535E+02 -.339E+00 -.262E+01 -.506E+01 -.763E-04 -.334E-03 0.935E-04
-.274E+02 0.733E+02 -.205E+02 0.304E+02 -.780E+02 0.215E+02 -.299E+01 0.475E+01 -.101E+01 -.193E-03 0.538E-04 -.173E-03
0.278E+02 0.513E+01 -.708E+02 -.297E+02 -.317E+01 0.757E+02 0.191E+01 -.197E+01 -.491E+01 -.599E-04 -.134E-03 -.206E-03
0.583E+02 0.417E+02 0.280E+02 -.627E+02 -.429E+02 -.313E+02 0.447E+01 0.126E+01 0.323E+01 0.113E-03 -.118E-03 -.716E-05
-.595E+02 0.771E+01 0.382E+00 0.644E+02 -.913E+01 -.295E+00 -.487E+01 0.144E+01 -.884E-01 0.309E-03 0.212E-04 -.678E-04
0.587E+01 -.382E+02 0.529E+02 -.654E+01 0.408E+02 -.575E+02 0.664E+00 -.260E+01 0.462E+01 -.259E-03 0.688E-04 -.445E-03
0.461E+01 -.461E+02 -.455E+02 -.513E+01 0.493E+02 0.496E+02 0.526E+00 -.326E+01 -.412E+01 0.344E-03 0.350E-03 -.117E-03
0.778E+02 -.138E+02 0.757E+01 -.834E+02 0.134E+02 -.821E+01 0.566E+01 0.494E+00 0.628E+00 0.758E-04 -.187E-03 0.122E-03
0.530E+01 -.558E+02 -.551E+02 -.433E+01 0.588E+02 0.596E+02 -.976E+00 -.304E+01 -.458E+01 -.345E-03 -.308E-03 -.759E-04
-.209E+01 -.538E+02 0.520E+02 0.413E+01 0.565E+02 -.564E+02 -.208E+01 -.270E+01 0.443E+01 -.407E-03 -.288E-03 0.182E-03
-.157E+03 0.123E+03 0.586E+02 0.183E+03 -.132E+03 -.792E+02 -.257E+02 0.848E+01 0.206E+02 -.564E-03 -.144E-02 0.105E-02
0.130E+03 0.164E+03 -.144E+02 -.153E+03 -.199E+03 0.179E+02 0.228E+02 0.355E+02 -.347E+01 0.737E-03 -.793E-03 -.754E-03
0.141E+03 0.547E+02 -.252E+02 -.158E+03 -.830E+02 0.258E+02 0.171E+02 0.283E+02 -.693E+00 -.150E-02 -.794E-03 0.568E-03
-----------------------------------------------------------------------------------------------
-.195E+02 -.589E+02 -.178E+02 0.568E-13 -.711E-13 -.213E-13 0.195E+02 0.589E+02 0.178E+02 -.336E-02 -.139E-01 -.558E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75848 10.20596 10.71081 0.094670 0.015265 -0.017027
6.80818 10.96353 9.36163 -0.098018 -0.095020 -0.012330
7.53758 12.07101 9.54252 0.075357 0.052601 0.043556
5.01824 7.63873 11.27592 -0.003205 -0.035187 0.023918
24.52205 10.16989 9.68836 0.009307 0.024273 0.064174
3.61817 11.91611 10.49290 -0.011844 0.094433 0.008279
6.79256 10.48579 8.37227 0.022877 -0.016263 0.015511
8.12158 12.51651 8.73353 0.012568 0.034021 -0.033885
7.59780 12.57397 10.51303 -0.009423 -0.008020 -0.012986
5.59736 6.72542 11.46886 0.001043 -0.008688 -0.017683
4.65319 8.03971 12.23505 0.005804 -0.000120 0.001653
4.15083 7.39638 10.64350 0.005212 0.003698 -0.011477
25.59858 9.85385 9.70716 -0.008537 0.014437 -0.001805
24.38969 10.71731 8.72879 -0.002350 -0.002318 -0.022377
24.41641 10.86509 10.55492 0.009467 -0.038123 -0.034988
2.53110 11.81856 10.37180 -0.007629 0.018362 -0.014948
3.82103 12.51118 11.40035 -0.002761 -0.039165 -0.036338
4.03611 12.44322 9.61722 -0.030910 -0.019464 0.052475
5.87259 8.56960 10.59989 -0.002932 0.024460 0.024204
23.77730 9.03748 9.79782 -0.006947 -0.007957 -0.004923
4.15466 10.59680 10.60467 -0.051751 -0.011226 -0.013004
-----------------------------------------------------------------------------------
total drift: -0.000543 -0.005625 0.003612
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7374672589 eV
energy without entropy= -111.7187080628 energy(sigma->0) = -111.73121419
d Force = 0.3673575E-03[ 0.158E-04, 0.719E-03] d Energy = 0.3543007E-03 0.131E-04
d Force = 0.1007593E+01[ 0.101E+01, 0.100E+01] d Ewald = 0.1007590E+01 0.256E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2965613E-03 (-0.4271526E-01)
number of electron 54.0000030 magnetization 1.7442202
augmentation part 2.3906938 magnetization 0.1660092
free energy = -0.111737756441E+03 energy without entropy= -0.111720211376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4468057E-03 (-0.9769020E-03)
number of electron 54.0000029 magnetization 1.7433047
augmentation part 2.3929835 magnetization 0.2075737
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2964
0.2964
free energy = -0.111738203246E+03 energy without entropy= -0.111715257130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1659104E-03 (-0.8488278E-04)
number of electron 54.0000029 magnetization 1.7430164
augmentation part 2.3902372 magnetization 0.1796109
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5954
0.8247 0.3660
free energy = -0.111738037336E+03 energy without entropy= -0.111718981005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1254734E-03 (-0.4221017E-04)
number of electron 54.0000029 magnetization 1.7439579
augmentation part 2.3887982 magnetization 0.1531211
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6695
0.9907 0.5089 0.5089
free energy = -0.111738162809E+03 energy without entropy= -0.111722228332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9803250E-04 (-0.4663005E-04)
number of electron 54.0000029 magnetization 1.7433241
augmentation part 2.3931825 magnetization 0.2049356
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8349
1.5841 0.9786 0.3885 0.3885
free energy = -0.111738064777E+03 energy without entropy= -0.111715715306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4338593E-04 (-0.3091939E-04)
number of electron 54.0000029 magnetization 1.7433546
augmentation part 2.3905042 magnetization 0.1732478
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
1.9652 1.9652 0.7990 0.3890 0.3890
free energy = -0.111738021391E+03 energy without entropy= -0.111719480898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 7) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1221681E-03 (-0.1364922E-04)
number of electron 54.0000029 magnetization 1.7433765
augmentation part 2.3905556 magnetization 0.1747551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0881
2.0513 2.0513 0.9288 0.7178 0.3898 0.3898
free energy = -0.111738143559E+03 energy without entropy= -0.111719438413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7199641E-04 (-0.1306033E-04)
number of electron 54.0000029 magnetization 1.7432894
augmentation part 2.3909678 magnetization 0.1792779
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0308
1.9964 1.4186 1.4186 0.9094 0.6936 0.3894 0.3894
free energy = -0.111738215555E+03 energy without entropy= -0.111718916092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1955111E-04 (-0.8696809E-05)
number of electron 54.0000029 magnetization 1.7432948
augmentation part 2.3906724 magnetization 0.1751663
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1581
1.8854 1.8854 2.2038 0.3892 0.3892 0.9340 0.9340 0.6440
free energy = -0.111738235106E+03 energy without entropy= -0.111719461357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7483526E-05 (-0.9842487E-05)
number of electron 54.0000029 magnetization 1.7432948
augmentation part 2.3906724 magnetization 0.1751663
free energy = -0.111738242590E+03 energy without entropy= -0.111719471360E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3519 2 -59.1351 3 -59.4097 4 -59.9995 5 -59.2736
6 -60.0887 7 -42.5535 8 -42.5708 9 -42.5577 10 -42.2599
11 -42.3300 12 -42.2366 13 -42.1600 14 -41.4632 15 -41.5031
16 -42.3570 17 -42.3562 18 -42.3436 19 -81.0682 20 -79.6995
21 -81.0952
E-fermi : -4.5662 XC(G=0): -0.2834 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9454 1.00000
2 -25.4824 1.00000
3 -24.4478 1.00000
4 -19.3836 1.00000
5 -17.5305 1.00000
6 -17.1604 1.00000
7 -15.7166 1.00000
8 -14.7472 1.00000
9 -13.3739 1.00000
10 -12.2523 1.00000
11 -11.9486 1.00000
12 -11.4376 1.00000
13 -11.3524 1.00000
14 -11.1682 1.00000
15 -10.9331 1.00000
16 -10.7316 1.00000
17 -10.4014 1.00000
18 -10.3511 1.00000
19 -9.5464 1.00000
20 -9.0627 1.00000
21 -8.1790 1.00000
22 -7.8933 1.00000
23 -7.8198 1.00000
24 -7.3814 1.00000
25 -7.2601 1.00000
26 -6.4598 1.00000
27 -5.3999 1.00000
28 -4.6668 0.87179
29 -2.1290 -0.00000
30 -0.7224 -0.00000
31 -0.5905 -0.00000
32 -0.3419 -0.00000
33 -0.2398 -0.00000
34 -0.1208 -0.00000
35 -0.0818 -0.00000
36 0.1187 -0.00000
37 0.1468 -0.00000
38 0.2046 -0.00000
39 0.2607 -0.00000
40 0.2898 -0.00000
41 0.3238 -0.00000
42 0.3459 -0.00000
43 0.4150 -0.00000
44 0.4485 -0.00000
45 0.4636 -0.00000
46 0.5035 -0.00000
47 0.5450 -0.00000
48 0.5519 -0.00000
49 0.5700 -0.00000
50 0.5910 -0.00000
51 0.6146 -0.00000
52 0.6327 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8537 1.00000
2 -25.3920 1.00000
3 -23.5517 1.00000
4 -19.3425 1.00000
5 -17.5008 1.00000
6 -17.1398 1.00000
7 -15.3906 1.00000
8 -14.6764 1.00000
9 -13.2710 1.00000
10 -12.2027 1.00000
11 -11.8825 1.00000
12 -11.3863 1.00000
13 -11.3171 1.00000
14 -11.1304 1.00000
15 -10.9178 1.00000
16 -10.3500 1.00000
17 -10.2565 1.00000
18 -10.0816 1.00000
19 -9.1149 1.00000
20 -8.8800 1.00000
21 -8.0021 1.00000
22 -7.7995 1.00000
23 -7.7338 1.00000
24 -7.3386 1.00000
25 -7.1639 1.00000
26 -4.9943 1.00494
27 -4.4637 0.12326
28 -3.1518 -0.00000
29 -2.0637 -0.00000
30 -0.6209 -0.00000
31 -0.4788 -0.00000
32 -0.2683 -0.00000
33 -0.1510 -0.00000
34 -0.0626 -0.00000
35 0.0927 -0.00000
36 0.1732 -0.00000
37 0.2109 -0.00000
38 0.2896 -0.00000
39 0.3209 -0.00000
40 0.3581 -0.00000
41 0.3817 -0.00000
42 0.4145 -0.00000
43 0.4702 -0.00000
44 0.4894 -0.00000
45 0.5147 -0.00000
46 0.5549 -0.00000
47 0.5909 -0.00000
48 0.6000 -0.00000
49 0.6083 -0.00000
50 0.6469 -0.00000
51 0.6488 -0.00000
52 0.6937 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.438 -0.003 0.015 -0.003 -0.006 0.028 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.004
-0.002 -0.003 -0.000 0.002 4.376 -0.000 0.004 8.164
-0.004 -0.006 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.028 0.005 8.167 0.004 0.009 15.247 0.008
-0.004 -0.005 -0.000 0.004 8.164 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.126 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.008
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.008 15.167
total augmentation occupancy for first ion, spin component: 1
9.192 -4.590 -1.639 -1.543 -1.708 0.644 0.493 0.676
-4.590 2.591 1.151 0.953 1.198 -0.410 -0.249 -0.430
-1.639 1.151 5.144 -0.418 -0.450 -1.636 0.133 0.216
-1.543 0.953 -0.418 2.593 -0.532 0.132 -0.584 0.176
-1.708 1.198 -0.450 -0.532 4.954 0.215 0.177 -1.547
0.644 -0.410 -1.636 0.132 0.215 0.547 -0.035 -0.089
0.493 -0.249 0.133 -0.584 0.177 -0.035 0.156 -0.051
0.676 -0.430 0.216 0.176 -1.547 -0.089 -0.051 0.509
total augmentation occupancy for first ion, spin component: 2
0.565 -0.358 0.014 -0.050 0.017 -0.012 -0.018 -0.010
-0.358 0.293 0.064 0.259 0.060 -0.002 -0.009 -0.003
0.014 0.064 0.151 0.149 0.055 -0.043 -0.002 -0.004
-0.050 0.259 0.149 0.562 0.143 -0.005 -0.050 -0.004
0.017 0.060 0.055 0.143 0.147 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.77637 1778.90573 195.07036 206.26969 -343.50078 -320.24381
Hartree 1715.56834 2181.97227 1047.74165 106.72464 -275.63942 -230.41888
E(xc) -214.43273 -213.37495 -214.33806 0.76328 -0.01985 -0.31055
Local -3350.08197 -4500.94589 -1835.24122 -305.58537 616.31627 544.00857
n-local -86.14189 -84.14004 -95.22264 -1.83594 -3.02573 -1.70772
augment 13.17419 12.10725 16.46117 0.25071 0.61841 0.39784
Kinetic 849.05709 821.69329 881.18035 -6.62741 5.17061 8.20032
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1364495 -2.8381915 -3.4042442 -0.0403959 -0.0804954 -0.0742283
in kB -0.4187624 -0.3789405 -0.4545169 -0.0053934 -0.0107473 -0.0099106
external PRESSURE = -0.4174066 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.566E+02 -.812E+02 0.101E+03 0.573E+02 0.792E+02 -.552E+00 -.685E+00 0.192E+01 0.557E-03 -.401E-02 -.597E-04
-.459E+02 0.296E+02 0.781E+02 0.444E+02 -.313E+02 -.770E+02 0.147E+01 0.182E+01 -.107E+01 0.228E-02 -.521E-02 -.249E-02
-.125E+03 -.128E+03 0.153E+02 0.125E+03 0.129E+03 -.152E+02 -.653E+00 -.643E+00 0.166E-02 0.530E-02 0.195E-02 -.119E-02
0.684E+02 0.168E+03 -.811E+02 -.725E+02 -.173E+03 0.841E+02 0.415E+01 0.498E+01 -.305E+01 -.279E-03 -.594E-02 0.399E-03
-.510E+02 -.112E+03 0.122E+02 0.521E+02 0.116E+03 -.127E+02 -.113E+01 -.425E+01 0.496E+00 -.305E-02 -.334E-02 0.603E-02
0.112E+03 -.164E+03 0.275E+01 -.115E+03 0.170E+03 -.341E+01 0.300E+01 -.642E+01 0.685E+00 -.338E-02 0.148E-02 0.294E-03
-.122E+02 0.241E+02 0.710E+02 0.121E+02 -.266E+02 -.760E+02 0.556E-01 0.244E+01 0.501E+01 0.420E-03 -.113E-02 -.915E-03
-.458E+02 -.365E+02 0.457E+02 0.488E+02 0.388E+02 -.500E+02 -.308E+01 -.230E+01 0.425E+01 0.914E-03 0.270E-03 -.456E-03
-.245E+02 -.447E+02 -.484E+02 0.248E+02 0.474E+02 0.534E+02 -.329E+00 -.262E+01 -.506E+01 0.805E-03 0.531E-03 0.367E-03
-.275E+02 0.733E+02 -.203E+02 0.305E+02 -.782E+02 0.213E+02 -.301E+01 0.477E+01 -.996E+00 -.565E-03 -.283E-06 -.175E-03
0.278E+02 0.530E+01 -.708E+02 -.297E+02 -.333E+01 0.758E+02 0.192E+01 -.195E+01 -.492E+01 0.106E-03 -.115E-02 -.377E-03
0.583E+02 0.416E+02 0.282E+02 -.628E+02 -.429E+02 -.315E+02 0.448E+01 0.126E+01 0.325E+01 0.565E-03 -.861E-03 0.426E-03
-.595E+02 0.767E+01 0.385E+00 0.644E+02 -.910E+01 -.309E+00 -.486E+01 0.144E+01 -.880E-01 -.752E-03 -.189E-03 0.179E-03
0.587E+01 -.381E+02 0.528E+02 -.653E+01 0.407E+02 -.574E+02 0.660E+00 -.259E+01 0.461E+01 -.341E-04 -.268E-03 0.560E-03
0.461E+01 -.461E+02 -.456E+02 -.514E+01 0.494E+02 0.497E+02 0.527E+00 -.328E+01 -.414E+01 -.459E-03 -.635E-03 -.575E-04
0.778E+02 -.138E+02 0.759E+01 -.835E+02 0.133E+02 -.824E+01 0.567E+01 0.507E+00 0.632E+00 -.142E-03 0.218E-03 0.115E-03
0.532E+01 -.557E+02 -.552E+02 -.434E+01 0.588E+02 0.598E+02 -.976E+00 -.303E+01 -.460E+01 -.718E-03 0.191E-03 -.206E-03
-.217E+01 -.538E+02 0.521E+02 0.425E+01 0.565E+02 -.565E+02 -.209E+01 -.271E+01 0.446E+01 -.793E-03 0.160E-03 0.192E-03
-.157E+03 0.123E+03 0.577E+02 0.182E+03 -.131E+03 -.782E+02 -.257E+02 0.840E+01 0.205E+02 0.321E-03 -.671E-02 0.352E-02
0.130E+03 0.164E+03 -.143E+02 -.152E+03 -.199E+03 0.177E+02 0.227E+02 0.355E+02 -.343E+01 0.164E-02 -.163E-02 0.129E-02
0.141E+03 0.547E+02 -.248E+02 -.158E+03 -.829E+02 0.254E+02 0.171E+02 0.282E+02 -.633E+00 -.860E-02 0.176E-02 -.138E-02
-----------------------------------------------------------------------------------------------
-.193E+02 -.588E+02 -.178E+02 -.568E-13 -.711E-13 -.639E-13 0.193E+02 0.589E+02 0.178E+02 -.586E-02 -.245E-01 0.606E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75774 10.20708 10.71191 0.025328 0.058505 -0.014288
6.80841 10.96026 9.36213 0.025130 0.103558 0.027834
7.53928 12.07194 9.54070 -0.038020 -0.131985 0.033943
5.01973 7.63691 11.27609 0.009765 -0.003777 0.013580
24.52184 10.17013 9.68896 0.010983 -0.020094 0.022471
3.61504 11.92099 10.49319 -0.003352 0.016399 0.030459
6.79586 10.48147 8.37444 0.018723 -0.033978 -0.012602
8.12504 12.51382 8.73093 0.007097 0.034762 -0.027370
7.59774 12.57492 10.51148 -0.006402 -0.001423 -0.025758
5.59878 6.72433 11.46549 0.029269 -0.038749 -0.010418
4.65404 8.03351 12.23563 -0.003111 0.013500 0.028608
4.15428 7.39583 10.64298 -0.032390 -0.004635 -0.036093
25.59882 9.85428 9.70741 -0.019446 0.014422 -0.011012
24.38957 10.71739 8.72793 0.002111 -0.023219 0.008296
24.41655 10.86385 10.55453 -0.003461 -0.005963 -0.005088
2.52889 11.82144 10.37172 -0.030478 0.021077 -0.016892
3.81697 12.51280 11.40164 0.003831 -0.013490 -0.016645
4.03238 12.44685 9.61886 -0.008985 0.014939 0.013922
5.87255 8.57152 10.60343 -0.002661 0.002936 0.020351
23.77774 9.03593 9.79772 0.012207 0.023530 -0.013381
4.15226 10.60085 10.60379 0.003863 -0.026312 -0.009916
-----------------------------------------------------------------------------------
total drift: -0.007615 -0.002209 0.001260
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7382425900 eV
energy without entropy= -111.7194713602 energy(sigma->0) = -111.73198551
d Force = 0.7802229E-03[-0.106E-03, 0.167E-02] d Energy = 0.7753310E-03 0.489E-05
d Force = 0.2210955E+01[ 0.221E+01, 0.221E+01] d Ewald = 0.2210953E+01 0.239E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000775 1 .order -0.000780 -0.001666 0.000106
(g-gl).g = 0.337E-02 g.g = 0.358E-02 gl.gl = 0.356E-02
g(Force) = 0.358E-02 g(Stress)= 0.000E+00 ortho = 0.397E-04
gamma = 0.94714
trial = 0.46066
opt step = 0.43313 (harmonic = 0.43313) maximal distance =0.00458501
next E = -111.738251 (d E = -0.00078)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.9601890E-05 (-0.1620690E-03)
number of electron 54.0000030 magnetization 1.7431557
augmentation part 2.3908040 magnetization 0.1769725
free energy = -0.111738225505E+03 energy without entropy= -0.111719198039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4590234E-04 (-0.5271218E-05)
number of electron 54.0000030 magnetization 1.7432125
augmentation part 2.3905130 magnetization 0.1731265
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3193
0.3193
free energy = -0.111738271407E+03 energy without entropy= -0.111719799231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9126216E-05 (-0.6863984E-06)
number of electron 54.0000030 magnetization 1.7432125
augmentation part 2.3905130 magnetization 0.1731265
free energy = -0.111738280533E+03 energy without entropy= -0.111719575511E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3522 2 -59.1348 3 -59.4091 4 -60.0004 5 -59.2732
6 -60.0890 7 -42.5529 8 -42.5702 9 -42.5578 10 -42.2593
11 -42.3300 12 -42.2363 13 -42.1596 14 -41.4589 15 -41.5070
16 -42.3557 17 -42.3548 18 -42.3420 19 -81.0680 20 -79.6992
21 -81.0967
E-fermi : -4.5662 XC(G=0): -0.2848 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9464 1.00000
2 -25.4831 1.00000
3 -24.4480 1.00000
4 -19.3847 1.00000
5 -17.5303 1.00000
6 -17.1601 1.00000
7 -15.7161 1.00000
8 -14.7467 1.00000
9 -13.3742 1.00000
10 -12.2525 1.00000
11 -11.9488 1.00000
12 -11.4376 1.00000
13 -11.3527 1.00000
14 -11.1679 1.00000
15 -10.9331 1.00000
16 -10.7316 1.00000
17 -10.4021 1.00000
18 -10.3509 1.00000
19 -9.5462 1.00000
20 -9.0621 1.00000
21 -8.1788 1.00000
22 -7.8936 1.00000
23 -7.8200 1.00000
24 -7.3821 1.00000
25 -7.2602 1.00000
26 -6.4592 1.00000
27 -5.3993 1.00000
28 -4.6669 0.87205
29 -2.1279 -0.00000
30 -0.7224 -0.00000
31 -0.5900 -0.00000
32 -0.3410 -0.00000
33 -0.2411 -0.00000
34 -0.1220 -0.00000
35 -0.0817 -0.00000
36 0.1194 -0.00000
37 0.1467 -0.00000
38 0.2041 -0.00000
39 0.2604 -0.00000
40 0.2895 -0.00000
41 0.3242 -0.00000
42 0.3459 -0.00000
43 0.4125 -0.00000
44 0.4467 -0.00000
45 0.4606 -0.00000
46 0.5021 -0.00000
47 0.5428 -0.00000
48 0.5478 -0.00000
49 0.5684 -0.00000
50 0.5917 -0.00000
51 0.6129 -0.00000
52 0.6306 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8547 1.00000
2 -25.3928 1.00000
3 -23.5522 1.00000
4 -19.3437 1.00000
5 -17.5006 1.00000
6 -17.1395 1.00000
7 -15.3902 1.00000
8 -14.6759 1.00000
9 -13.2713 1.00000
10 -12.2029 1.00000
11 -11.8827 1.00000
12 -11.3864 1.00000
13 -11.3173 1.00000
14 -11.1302 1.00000
15 -10.9178 1.00000
16 -10.3507 1.00000
17 -10.2562 1.00000
18 -10.0817 1.00000
19 -9.1148 1.00000
20 -8.8794 1.00000
21 -8.0021 1.00000
22 -7.7999 1.00000
23 -7.7340 1.00000
24 -7.3393 1.00000
25 -7.1641 1.00000
26 -4.9940 1.00497
27 -4.4636 0.12298
28 -3.1520 -0.00000
29 -2.0626 -0.00000
30 -0.6199 -0.00000
31 -0.4787 -0.00000
32 -0.2697 -0.00000
33 -0.1510 -0.00000
34 -0.0642 -0.00000
35 0.0927 -0.00000
36 0.1718 -0.00000
37 0.2117 -0.00000
38 0.2887 -0.00000
39 0.3203 -0.00000
40 0.3572 -0.00000
41 0.3830 -0.00000
42 0.4104 -0.00000
43 0.4703 -0.00000
44 0.4930 -0.00000
45 0.5138 -0.00000
46 0.5548 -0.00000
47 0.5869 -0.00000
48 0.5960 -0.00000
49 0.6080 -0.00000
50 0.6467 -0.00000
51 0.6493 -0.00000
52 0.6942 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.438 -0.003 0.015 -0.003 -0.006 0.028 -0.005
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0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.004
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0.020 0.028 0.005 8.167 0.004 0.009 15.247 0.008
-0.004 -0.005 -0.000 0.004 8.164 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
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total augmentation occupancy for first ion, spin component: 1
9.192 -4.590 -1.639 -1.543 -1.709 0.644 0.493 0.676
-4.590 2.591 1.151 0.953 1.199 -0.410 -0.249 -0.430
-1.639 1.151 5.143 -0.418 -0.450 -1.635 0.133 0.216
-1.543 0.953 -0.418 2.593 -0.532 0.132 -0.584 0.176
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0.644 -0.410 -1.635 0.132 0.215 0.547 -0.035 -0.089
0.493 -0.249 0.133 -0.584 0.177 -0.035 0.156 -0.051
0.676 -0.430 0.216 0.176 -1.548 -0.089 -0.051 0.510
total augmentation occupancy for first ion, spin component: 2
0.565 -0.358 0.014 -0.051 0.016 -0.011 -0.018 -0.010
-0.358 0.293 0.064 0.259 0.060 -0.002 -0.009 -0.003
0.014 0.064 0.151 0.149 0.055 -0.043 -0.002 -0.004
-0.051 0.259 0.149 0.563 0.144 -0.005 -0.050 -0.004
0.016 0.060 0.055 0.144 0.147 -0.004 -0.001 -0.043
-0.011 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
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-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.85987 1778.93249 195.09235 206.34579 -343.50963 -320.25059
Hartree 1715.60725 2182.01193 1047.81034 106.76500 -275.68386 -230.38674
E(xc) -214.43317 -213.37551 -214.33859 0.76346 -0.02076 -0.30925
Local -3350.20426 -4501.00135 -1835.34520 -305.69905 616.42006 543.90539
n-local -86.13782 -84.13746 -95.21913 -1.83829 -3.01071 -1.72969
augment 13.17418 12.10606 16.46084 0.25137 0.61193 0.40881
Kinetic 849.06263 821.68990 881.18653 -6.62250 5.10775 8.28756
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1271554 -2.8297795 -3.4087090 -0.0342183 -0.0852256 -0.0745060
in kB -0.4175215 -0.3778174 -0.4551130 -0.0045686 -0.0113789 -0.0099477
external PRESSURE = -0.4168173 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.566E+02 -.812E+02 0.101E+03 0.573E+02 0.792E+02 -.547E+00 -.689E+00 0.192E+01 0.164E-02 -.303E-02 -.139E-02
-.459E+02 0.296E+02 0.781E+02 0.444E+02 -.313E+02 -.770E+02 0.146E+01 0.182E+01 -.107E+01 0.335E-02 -.470E-02 -.465E-02
-.125E+03 -.128E+03 0.153E+02 0.125E+03 0.129E+03 -.152E+02 -.650E+00 -.639E+00 0.153E-02 0.672E-02 0.372E-02 -.261E-02
0.684E+02 0.168E+03 -.811E+02 -.726E+02 -.173E+03 0.841E+02 0.415E+01 0.498E+01 -.305E+01 -.625E-03 -.863E-02 0.683E-03
-.510E+02 -.112E+03 0.122E+02 0.522E+02 0.116E+03 -.127E+02 -.113E+01 -.424E+01 0.501E+00 -.522E-02 -.819E-02 0.539E-02
0.112E+03 -.164E+03 0.276E+01 -.115E+03 0.170E+03 -.342E+01 0.300E+01 -.642E+01 0.685E+00 -.750E-02 0.780E-02 -.370E-03
-.122E+02 0.241E+02 0.710E+02 0.121E+02 -.265E+02 -.760E+02 0.566E-01 0.244E+01 0.501E+01 0.741E-03 -.115E-02 -.990E-03
-.457E+02 -.365E+02 0.457E+02 0.488E+02 0.389E+02 -.500E+02 -.308E+01 -.230E+01 0.425E+01 0.106E-02 0.163E-03 -.635E-03
-.245E+02 -.447E+02 -.484E+02 0.248E+02 0.474E+02 0.534E+02 -.330E+00 -.262E+01 -.506E+01 0.961E-03 0.969E-03 -.119E-03
-.275E+02 0.733E+02 -.203E+02 0.305E+02 -.781E+02 0.213E+02 -.300E+01 0.477E+01 -.997E+00 -.308E-03 -.622E-03 -.236E-03
0.278E+02 0.529E+01 -.708E+02 -.297E+02 -.332E+01 0.758E+02 0.192E+01 -.195E+01 -.492E+01 -.143E-03 -.186E-02 0.324E-03
0.583E+02 0.416E+02 0.282E+02 -.628E+02 -.429E+02 -.315E+02 0.448E+01 0.126E+01 0.325E+01 0.312E-03 -.130E-02 0.126E-03
-.595E+02 0.768E+01 0.387E+00 0.644E+02 -.910E+01 -.308E+00 -.486E+01 0.144E+01 -.875E-01 -.176E-02 -.511E-03 0.141E-03
0.587E+01 -.381E+02 0.528E+02 -.653E+01 0.407E+02 -.575E+02 0.661E+00 -.259E+01 0.461E+01 -.172E-03 -.120E-02 0.131E-02
0.461E+01 -.461E+02 -.456E+02 -.514E+01 0.494E+02 0.497E+02 0.527E+00 -.328E+01 -.414E+01 -.701E-03 -.149E-02 -.511E-03
0.778E+02 -.138E+02 0.759E+01 -.835E+02 0.133E+02 -.824E+01 0.567E+01 0.506E+00 0.631E+00 -.808E-03 0.118E-02 0.626E-04
0.532E+01 -.558E+02 -.552E+02 -.434E+01 0.588E+02 0.598E+02 -.975E+00 -.303E+01 -.460E+01 -.160E-02 0.113E-02 -.190E-03
-.216E+01 -.538E+02 0.521E+02 0.424E+01 0.565E+02 -.565E+02 -.209E+01 -.271E+01 0.446E+01 -.149E-02 0.124E-02 0.945E-04
-.157E+03 0.123E+03 0.578E+02 0.182E+03 -.131E+03 -.782E+02 -.257E+02 0.840E+01 0.205E+02 0.999E-03 -.593E-02 0.533E-02
0.130E+03 0.164E+03 -.143E+02 -.152E+03 -.199E+03 0.177E+02 0.227E+02 0.355E+02 -.343E+01 0.216E-02 -.146E-02 0.604E-03
0.141E+03 0.547E+02 -.248E+02 -.158E+03 -.829E+02 0.254E+02 0.171E+02 0.282E+02 -.637E+00 -.156E-01 0.790E-02 -.448E-02
-----------------------------------------------------------------------------------------------
-.193E+02 -.588E+02 -.178E+02 0.284E-13 -.142E-13 0.533E-13 0.193E+02 0.589E+02 0.178E+02 -.180E-01 -.160E-01 -.212E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75778 10.20702 10.71184 0.029021 0.057140 -0.013580
6.80839 10.96045 9.36210 0.017724 0.091731 0.025699
7.53918 12.07188 9.54081 -0.031540 -0.121434 0.034434
5.01964 7.63702 11.27608 0.008971 -0.005411 0.014256
24.52186 10.17012 9.68893 0.010942 -0.017685 0.016561
3.61523 11.92070 10.49317 -0.003607 0.020617 0.029117
6.79567 10.48173 8.37431 0.019044 -0.032940 -0.010897
8.12484 12.51398 8.73109 0.007417 0.034646 -0.027750
7.59774 12.57487 10.51157 -0.006641 -0.001881 -0.024924
5.59869 6.72440 11.46569 0.027543 -0.036989 -0.010836
4.65399 8.03388 12.23560 -0.002539 0.012763 0.027069
4.15407 7.39586 10.64301 -0.030139 -0.004176 -0.034576
25.59881 9.85425 9.70740 -0.018389 0.014577 -0.007952
24.38958 10.71739 8.72799 0.000767 -0.019875 0.006746
24.41654 10.86392 10.55455 -0.001754 -0.009539 -0.005836
2.52902 11.82127 10.37172 -0.028834 0.020804 -0.016704
3.81722 12.51271 11.40156 0.003487 -0.015317 -0.017907
4.03261 12.44664 9.61876 -0.010326 0.012628 0.016439
5.87255 8.57141 10.60322 -0.002897 0.003997 0.020630
23.77771 9.03602 9.79772 0.010469 0.021330 -0.009959
4.15240 10.60061 10.60384 0.001281 -0.024986 -0.010030
-----------------------------------------------------------------------------------
total drift: -0.006867 -0.002082 0.000633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7382805331 eV
energy without entropy= -111.7195755108 energy(sigma->0) = -111.73204553
d Force = 0.3368660E-05[ 0.408E-06, 0.633E-05] d Energy = 0.3794314E-04-0.346E-04
d Force =-0.1322643E+00[-0.132E+00,-0.132E+00] d Ewald =-0.1322643E+00-0.489E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2969360E-03 (-0.2033560E-01)
number of electron 54.0000028 magnetization 1.7431768
augmentation part 2.3910924 magnetization 0.1758412
free energy = -0.111738568343E+03 energy without entropy= -0.111719702769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2731431E-03 (-0.4298744E-03)
number of electron 54.0000028 magnetization 1.7428020
augmentation part 2.3904064 magnetization 0.1813095
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
0.7245
free energy = -0.111738841486E+03 energy without entropy= -0.111719275155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7248096E-04 (-0.2051062E-04)
number of electron 54.0000028 magnetization 1.7430481
augmentation part 2.3894432 magnetization 0.1671777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6093
0.9139 0.3046
free energy = -0.111738769005E+03 energy without entropy= -0.111721147627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3119238E-04 (-0.1216434E-04)
number of electron 54.0000028 magnetization 1.7433980
augmentation part 2.3902310 magnetization 0.1717298
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9295
1.5802 0.7732 0.4350
free energy = -0.111738800197E+03 energy without entropy= -0.111720377394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7212754E-05 (-0.1470626E-04)
number of electron 54.0000028 magnetization 1.7429606
augmentation part 2.3920816 magnetization 0.1936810
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8982
1.8898 0.8827 0.4100 0.4100
free energy = -0.111738807410E+03 energy without entropy= -0.111717754991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7253302E-04 (-0.8906514E-05)
number of electron 54.0000028 magnetization 1.7430243
augmentation part 2.3901700 magnetization 0.1703887
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9922
1.6870 1.6870 0.8154 0.3858 0.3858
free energy = -0.111738734877E+03 energy without entropy= -0.111720512907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 7) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8611256E-04 (-0.2777826E-05)
number of electron 54.0000028 magnetization 1.7430556
augmentation part 2.3903536 magnetization 0.1740959
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
2.3414 2.3414 0.9164 0.7147 0.3895 0.3895
free energy = -0.111738820990E+03 energy without entropy= -0.111720152325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6523874E-06 (-0.2373736E-05)
number of electron 54.0000028 magnetization 1.7430556
augmentation part 2.3903536 magnetization 0.1740959
free energy = -0.111738820337E+03 energy without entropy= -0.111719524896E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3526 2 -59.1347 3 -59.4112 4 -60.0008 5 -59.2720
6 -60.0858 7 -42.5436 8 -42.5464 9 -42.5559 10 -42.2623
11 -42.3304 12 -42.2321 13 -42.1640 14 -41.4595 15 -41.5084
16 -42.3544 17 -42.3738 18 -42.3521 19 -81.0651 20 -79.7002
21 -81.0821
E-fermi : -4.5655 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 -25.9308 1.00000
2 -25.4696 1.00000
3 -24.4490 1.00000
4 -19.3931 1.00000
5 -17.5303 1.00000
6 -17.1604 1.00000
7 -15.7188 1.00000
8 -14.7395 1.00000
9 -13.3682 1.00000
10 -12.2464 1.00000
11 -11.9434 1.00000
12 -11.4363 1.00000
13 -11.3467 1.00000
14 -11.1692 1.00000
15 -10.9290 1.00000
16 -10.7325 1.00000
17 -10.4076 1.00000
18 -10.3527 1.00000
19 -9.5468 1.00000
20 -9.0558 1.00000
21 -8.1778 1.00000
22 -7.8891 1.00000
23 -7.8184 1.00000
24 -7.3852 1.00000
25 -7.2562 1.00000
26 -6.4599 1.00000
27 -5.3999 1.00000
28 -4.6653 0.86936
29 -2.1216 -0.00000
30 -0.7227 -0.00000
31 -0.5867 -0.00000
32 -0.3393 -0.00000
33 -0.2351 -0.00000
34 -0.1157 -0.00000
35 -0.0806 -0.00000
36 0.1224 -0.00000
37 0.1506 -0.00000
38 0.2061 -0.00000
39 0.2659 -0.00000
40 0.2967 -0.00000
41 0.3317 -0.00000
42 0.3521 -0.00000
43 0.4255 -0.00000
44 0.4605 -0.00000
45 0.4712 -0.00000
46 0.5114 -0.00000
47 0.5536 -0.00000
48 0.5577 -0.00000
49 0.5725 -0.00000
50 0.5973 -0.00000
51 0.6204 -0.00000
52 0.6437 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8392 1.00000
2 -25.3789 1.00000
3 -23.5530 1.00000
4 -19.3519 1.00000
5 -17.5007 1.00000
6 -17.1398 1.00000
7 -15.3927 1.00000
8 -14.6685 1.00000
9 -13.2652 1.00000
10 -12.1968 1.00000
11 -11.8772 1.00000
12 -11.3845 1.00000
13 -11.3126 1.00000
14 -11.1316 1.00000
15 -10.9137 1.00000
16 -10.3559 1.00000
17 -10.2577 1.00000
18 -10.0829 1.00000
19 -9.1154 1.00000
20 -8.8732 1.00000
21 -8.0001 1.00000
22 -7.7966 1.00000
23 -7.7317 1.00000
24 -7.3415 1.00000
25 -7.1599 1.00000
26 -4.9943 1.00488
27 -4.4640 0.12576
28 -3.1516 -0.00000
29 -2.0560 -0.00000
30 -0.6244 -0.00000
31 -0.4775 -0.00000
32 -0.2764 -0.00000
33 -0.1548 -0.00000
34 -0.0681 -0.00000
35 0.0870 -0.00000
36 0.1716 -0.00000
37 0.2064 -0.00000
38 0.2812 -0.00000
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40 0.3611 -0.00000
41 0.3744 -0.00000
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48 0.5956 -0.00000
49 0.6030 -0.00000
50 0.6460 -0.00000
51 0.6495 -0.00000
52 0.6889 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.003
27.539 38.437 -0.003 0.015 -0.002 -0.006 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.004
-0.002 -0.002 -0.000 0.002 4.376 -0.000 0.004 8.163
-0.004 -0.006 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.004 0.009 15.247 0.008
-0.003 -0.005 -0.000 0.004 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
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-0.016 -0.023 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.008
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.008 15.166
total augmentation occupancy for first ion, spin component: 1
9.169 -4.576 -1.638 -1.543 -1.686 0.644 0.493 0.668
-4.576 2.583 1.151 0.953 1.186 -0.410 -0.249 -0.425
-1.638 1.151 5.133 -0.423 -0.443 -1.632 0.135 0.213
-1.543 0.953 -0.423 2.593 -0.534 0.134 -0.584 0.177
-1.686 1.186 -0.443 -0.534 4.936 0.213 0.178 -1.540
0.644 -0.410 -1.632 0.134 0.213 0.545 -0.036 -0.088
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0.668 -0.425 0.213 0.177 -1.540 -0.088 -0.051 0.507
total augmentation occupancy for first ion, spin component: 2
0.565 -0.358 0.014 -0.051 0.017 -0.012 -0.018 -0.010
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-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.57564 1778.74953 194.37051 206.46584 -343.01696 -319.88744
Hartree 1715.57936 2181.52253 1047.08241 106.48309 -275.46363 -230.19343
E(xc) -214.42842 -213.36975 -214.33567 0.76356 -0.01662 -0.31176
Local -3349.94471 -4500.24667 -1833.87979 -305.40996 615.71295 543.57692
n-local -86.17855 -84.16099 -95.22522 -1.81432 -3.05764 -1.68991
augment 13.17719 12.10470 16.46087 0.24483 0.62421 0.38104
Kinetic 849.10303 821.65540 881.18184 -6.68498 5.20253 8.05432
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1722986 -2.8011155 -3.4009026 0.0480609 -0.0151554 -0.0702619
in kB -0.4235487 -0.3739903 -0.4540708 0.0064168 -0.0020235 -0.0093810
external PRESSURE = -0.4172033 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.100E+03 -.566E+02 -.812E+02 0.101E+03 0.574E+02 0.792E+02 -.620E+00 -.706E+00 0.195E+01 0.618E-04 0.641E-03 0.600E-02
-.455E+02 0.298E+02 0.781E+02 0.441E+02 -.316E+02 -.771E+02 0.147E+01 0.178E+01 -.108E+01 -.923E-02 -.681E-02 0.112E-01
-.125E+03 -.129E+03 0.155E+02 0.126E+03 0.129E+03 -.155E+02 -.624E+00 -.586E+00 -.223E-01 -.679E-02 -.587E-02 0.481E-02
0.683E+02 0.168E+03 -.809E+02 -.725E+02 -.173E+03 0.839E+02 0.414E+01 0.499E+01 -.306E+01 0.696E-02 0.139E-01 -.411E-02
-.510E+02 -.112E+03 0.122E+02 0.521E+02 0.116E+03 -.126E+02 -.113E+01 -.425E+01 0.453E+00 0.146E-01 0.299E-01 0.741E-03
0.112E+03 -.163E+03 0.258E+01 -.115E+03 0.170E+03 -.324E+01 0.298E+01 -.644E+01 0.655E+00 0.133E-01 -.140E-01 0.256E-02
-.123E+02 0.242E+02 0.709E+02 0.122E+02 -.267E+02 -.758E+02 0.447E-01 0.245E+01 0.498E+01 -.957E-03 -.436E-04 0.277E-02
-.457E+02 -.364E+02 0.456E+02 0.487E+02 0.387E+02 -.498E+02 -.306E+01 -.229E+01 0.422E+01 -.108E-02 -.876E-03 0.892E-03
-.245E+02 -.449E+02 -.483E+02 0.248E+02 0.475E+02 0.533E+02 -.327E+00 -.263E+01 -.505E+01 -.169E-02 -.197E-02 0.780E-03
-.275E+02 0.734E+02 -.201E+02 0.305E+02 -.782E+02 0.211E+02 -.301E+01 0.477E+01 -.982E+00 0.503E-03 0.218E-02 -.554E-03
0.278E+02 0.538E+01 -.708E+02 -.298E+02 -.343E+01 0.758E+02 0.192E+01 -.194E+01 -.493E+01 0.167E-02 0.244E-02 -.149E-02
0.582E+02 0.416E+02 0.283E+02 -.627E+02 -.428E+02 -.316E+02 0.447E+01 0.125E+01 0.326E+01 0.182E-02 0.206E-02 0.100E-03
-.596E+02 0.764E+01 0.408E+00 0.644E+02 -.907E+01 -.337E+00 -.487E+01 0.144E+01 -.850E-01 0.612E-02 0.206E-02 -.178E-03
0.588E+01 -.381E+02 0.528E+02 -.653E+01 0.406E+02 -.574E+02 0.659E+00 -.258E+01 0.460E+01 0.126E-02 0.463E-02 -.358E-02
0.463E+01 -.462E+02 -.456E+02 -.517E+01 0.495E+02 0.498E+02 0.529E+00 -.329E+01 -.416E+01 0.996E-03 0.514E-02 0.323E-02
0.778E+02 -.137E+02 0.764E+01 -.834E+02 0.132E+02 -.829E+01 0.566E+01 0.515E+00 0.639E+00 0.150E-02 -.148E-02 0.231E-03
0.531E+01 -.557E+02 -.553E+02 -.432E+01 0.588E+02 0.600E+02 -.981E+00 -.304E+01 -.463E+01 0.264E-02 -.190E-02 0.741E-03
-.221E+01 -.538E+02 0.521E+02 0.430E+01 0.566E+02 -.566E+02 -.209E+01 -.271E+01 0.447E+01 0.227E-02 -.179E-02 0.333E-03
-.156E+03 0.122E+03 0.571E+02 0.182E+03 -.130E+03 -.775E+02 -.257E+02 0.832E+01 0.204E+02 0.776E-03 0.197E-01 0.321E-02
0.130E+03 0.164E+03 -.142E+02 -.152E+03 -.199E+03 0.176E+02 0.227E+02 0.355E+02 -.339E+01 -.669E-02 -.384E-02 0.139E-02
0.141E+03 0.546E+02 -.244E+02 -.158E+03 -.829E+02 0.250E+02 0.170E+02 0.282E+02 -.567E+00 0.304E-01 -.853E-02 0.114E-01
-----------------------------------------------------------------------------------------------
-.193E+02 -.588E+02 -.177E+02 -.568E-13 -.284E-13 -.213E-13 0.192E+02 0.587E+02 0.177E+02 0.584E-01 0.356E-01 0.405E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75793 10.20902 10.71227 -0.034302 0.038995 -0.005555
6.80893 10.96029 9.36301 -0.013935 -0.000809 -0.033027
7.53962 12.06983 9.54036 0.064839 0.005742 -0.014865
5.02082 7.63569 11.27651 -0.004035 0.001315 -0.003998
24.52196 10.16989 9.68969 0.001735 -0.025701 -0.022212
3.61306 11.92440 10.49400 -0.018136 -0.067578 0.002440
6.79828 10.47813 8.37552 0.014129 -0.015589 0.021602
8.12730 12.51294 8.72875 -0.040161 -0.007935 0.039209
7.59755 12.57546 10.50999 -0.007066 -0.004506 -0.027545
5.60024 6.72287 11.46322 0.032763 -0.036778 -0.007551
4.65450 8.03003 12.23658 -0.004346 0.011658 0.032092
4.15571 7.39540 10.64191 -0.025107 -0.002271 -0.025049
25.59856 9.85486 9.70739 -0.004806 0.009234 -0.013980
24.38952 10.71700 8.72756 0.005731 -0.031844 0.028982
24.41660 10.86289 10.55417 -0.010601 0.016655 0.018802
2.52692 11.82365 10.37130 -0.022290 0.024193 -0.010938
3.81459 12.51345 11.40203 0.012215 0.018138 0.025489
4.02990 12.44933 9.62022 0.004032 0.035137 -0.005830
5.87246 8.57278 10.60603 0.006312 0.020009 0.018062
23.77824 9.03545 9.79743 0.012112 0.022786 -0.011566
4.15083 10.60275 10.60303 0.030915 -0.010852 -0.004562
-----------------------------------------------------------------------------------
total drift: -0.006091 -0.010095 -0.003346
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7388203373 eV
energy without entropy= -111.7195248956 energy(sigma->0) = -111.73238852
d Force = 0.5614942E-03[ 0.711E-04, 0.105E-02] d Energy = 0.5398042E-03 0.217E-04
d Force = 0.1189036E+01[ 0.119E+01, 0.119E+01] d Ewald = 0.1189036E+01 0.192E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000540 1 .order -0.000561 -0.001052 -0.000071
(g-gl).g = 0.241E-02 g.g = 0.232E-02 gl.gl = 0.358E-02
g(Force) = 0.232E-02 g(Stress)= 0.000E+00 ortho =-0.148E-04
gamma = 0.67389
trial = 0.45516
opt step = 0.48815 (harmonic = 0.48815) maximal distance =0.00396780
next E = -111.738845 (d E = -0.00056)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1252140E-04 (-0.1078711E-03)
number of electron 54.0000028 magnetization 1.7430003
augmentation part 2.3904870 magnetization 0.1751735
free energy = -0.111738833511E+03 energy without entropy= -0.111720030151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1440998E-04 (-0.6540226E-05)
number of electron 54.0000028 magnetization 1.7430253
augmentation part 2.3905300 magnetization 0.1762104
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4245
0.4245
free energy = -0.111738847921E+03 energy without entropy= -0.111719901620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.3309544E-04 (-0.1175599E-05)
number of electron 54.0000028 magnetization 1.7430234
augmentation part 2.3905535 magnetization 0.1765059
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9268
1.4859 0.3677
free energy = -0.111738814826E+03 energy without entropy= -0.111719812397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2036901E-04 (-0.1212591E-05)
number of electron 54.0000028 magnetization 1.7430604
augmentation part 2.3905880 magnetization 0.1772033
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9998
1.2354 1.2354 0.5285
free energy = -0.111738794457E+03 energy without entropy= -0.111719745732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3570170E-04 (-0.2912398E-06)
number of electron 54.0000028 magnetization 1.7430336
augmentation part 2.3907731 magnetization 0.1794752
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0127
1.7020 1.7020 0.3963 0.2505
free energy = -0.111738830158E+03 energy without entropy= -0.111719500270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8906276E-05 (-0.5398549E-06)
number of electron 54.0000028 magnetization 1.7430336
augmentation part 2.3907731 magnetization 0.1794752
free energy = -0.111738839065E+03 energy without entropy= -0.111719583289E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3527 2 -59.1344 3 -59.4108 4 -60.0007 5 -59.2718
6 -60.0845 7 -42.5428 8 -42.5445 9 -42.5554 10 -42.2627
11 -42.3303 12 -42.2316 13 -42.1642 14 -41.4558 15 -41.5125
16 -42.3549 17 -42.3757 18 -42.3531 19 -81.0660 20 -79.7002
21 -81.0821
E-fermi : -4.5656 XC(G=0): -0.2843 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9303 1.00000
2 -25.4692 1.00000
3 -24.4490 1.00000
4 -19.3935 1.00000
5 -17.5304 1.00000
6 -17.1605 1.00000
7 -15.7190 1.00000
8 -14.7387 1.00000
9 -13.3680 1.00000
10 -12.2463 1.00000
11 -11.9429 1.00000
12 -11.4363 1.00000
13 -11.3464 1.00000
14 -11.1693 1.00000
15 -10.9288 1.00000
16 -10.7324 1.00000
17 -10.4079 1.00000
18 -10.3528 1.00000
19 -9.5469 1.00000
20 -9.0554 1.00000
21 -8.1779 1.00000
22 -7.8892 1.00000
23 -7.8185 1.00000
24 -7.3855 1.00000
25 -7.2564 1.00000
26 -6.4598 1.00000
27 -5.4000 1.00000
28 -4.6654 0.86951
29 -2.1210 -0.00000
30 -0.7236 -0.00000
31 -0.5882 -0.00000
32 -0.3404 -0.00000
33 -0.2375 -0.00000
34 -0.1175 -0.00000
35 -0.0825 -0.00000
36 0.1206 -0.00000
37 0.1481 -0.00000
38 0.2034 -0.00000
39 0.2631 -0.00000
40 0.2937 -0.00000
41 0.3292 -0.00000
42 0.3487 -0.00000
43 0.4195 -0.00000
44 0.4567 -0.00000
45 0.4649 -0.00000
46 0.5085 -0.00000
47 0.5501 -0.00000
48 0.5538 -0.00000
49 0.5698 -0.00000
50 0.5956 -0.00000
51 0.6158 -0.00000
52 0.6410 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8387 1.00000
2 -25.3784 1.00000
3 -23.5530 1.00000
4 -19.3523 1.00000
5 -17.5007 1.00000
6 -17.1400 1.00000
7 -15.3928 1.00000
8 -14.6678 1.00000
9 -13.2649 1.00000
10 -12.1966 1.00000
11 -11.8766 1.00000
12 -11.3844 1.00000
13 -11.3124 1.00000
14 -11.1318 1.00000
15 -10.9135 1.00000
16 -10.3561 1.00000
17 -10.2577 1.00000
18 -10.0829 1.00000
19 -9.1153 1.00000
20 -8.8727 1.00000
21 -8.0002 1.00000
22 -7.7968 1.00000
23 -7.7318 1.00000
24 -7.3418 1.00000
25 -7.1601 1.00000
26 -4.9942 1.00490
27 -4.4640 0.12559
28 -3.1518 -0.00000
29 -2.0554 -0.00000
30 -0.6246 -0.00000
31 -0.4762 -0.00000
32 -0.2757 -0.00000
33 -0.1547 -0.00000
34 -0.0683 -0.00000
35 0.0887 -0.00000
36 0.1713 -0.00000
37 0.2085 -0.00000
38 0.2833 -0.00000
39 0.3113 -0.00000
40 0.3609 -0.00000
41 0.3763 -0.00000
42 0.4074 -0.00000
43 0.4645 -0.00000
44 0.4820 -0.00000
45 0.5062 -0.00000
46 0.5494 -0.00000
47 0.5876 -0.00000
48 0.5940 -0.00000
49 0.6036 -0.00000
50 0.6469 -0.00000
51 0.6483 -0.00000
52 0.6882 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.003
27.539 38.437 -0.003 0.015 -0.002 -0.006 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.004
-0.002 -0.002 -0.000 0.002 4.376 -0.000 0.004 8.163
-0.004 -0.006 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.004 0.009 15.247 0.008
-0.003 -0.005 -0.000 0.004 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.008
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.008 15.166
total augmentation occupancy for first ion, spin component: 1
9.166 -4.574 -1.638 -1.542 -1.685 0.644 0.493 0.667
-4.574 2.581 1.151 0.952 1.184 -0.410 -0.249 -0.425
-1.638 1.151 5.132 -0.424 -0.442 -1.632 0.135 0.213
-1.542 0.952 -0.424 2.592 -0.535 0.134 -0.584 0.177
-1.685 1.184 -0.442 -0.535 4.935 0.212 0.178 -1.540
0.644 -0.410 -1.632 0.134 0.212 0.545 -0.036 -0.088
0.493 -0.249 0.135 -0.584 0.178 -0.036 0.156 -0.051
0.667 -0.425 0.213 0.177 -1.540 -0.088 -0.051 0.507
total augmentation occupancy for first ion, spin component: 2
0.565 -0.358 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.358 0.292 0.064 0.258 0.059 -0.002 -0.009 -0.003
0.015 0.064 0.151 0.149 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.149 0.561 0.143 -0.005 -0.050 -0.004
0.017 0.059 0.055 0.143 0.146 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.55490 1778.73613 194.31835 206.47444 -342.98124 -319.86112
Hartree 1715.57377 2181.49881 1047.04946 106.46160 -275.48752 -230.13632
E(xc) -214.42778 -213.36925 -214.33536 0.76357 -0.01698 -0.31098
Local -3349.92097 -4500.19399 -1833.79901 -305.39451 615.75226 543.43463
n-local -86.18113 -84.15855 -95.22548 -1.81544 -3.04803 -1.70723
augment 13.17810 12.10420 16.46158 0.24519 0.61899 0.38905
Kinetic 849.10883 821.64339 881.18914 -6.68211 5.15153 8.12306
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1701392 -2.7951066 -3.3971762 0.0527385 -0.0109906 -0.0689197
in kB -0.4232604 -0.3731880 -0.4535732 0.0070414 -0.0014674 -0.0092018
external PRESSURE = -0.4166739 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.100E+03 -.566E+02 -.812E+02 0.101E+03 0.574E+02 0.792E+02 -.628E+00 -.707E+00 0.195E+01 0.116E-02 0.187E-02 0.557E-02
-.455E+02 0.298E+02 0.781E+02 0.440E+02 -.316E+02 -.771E+02 0.147E+01 0.177E+01 -.108E+01 -.842E-02 -.487E-02 0.102E-01
-.125E+03 -.129E+03 0.155E+02 0.126E+03 0.129E+03 -.155E+02 -.622E+00 -.582E+00 -.243E-01 -.648E-02 -.421E-02 0.457E-02
0.683E+02 0.168E+03 -.809E+02 -.724E+02 -.173E+03 0.839E+02 0.414E+01 0.499E+01 -.306E+01 0.465E-02 0.129E-01 -.261E-02
-.509E+02 -.112E+03 0.122E+02 0.521E+02 0.116E+03 -.126E+02 -.113E+01 -.425E+01 0.454E+00 0.133E-01 0.287E-01 0.183E-02
0.112E+03 -.163E+03 0.257E+01 -.115E+03 0.170E+03 -.322E+01 0.297E+01 -.644E+01 0.653E+00 0.138E-01 -.138E-01 0.182E-02
-.123E+02 0.242E+02 0.709E+02 0.122E+02 -.267E+02 -.758E+02 0.439E-01 0.245E+01 0.498E+01 -.101E-02 0.517E-03 0.269E-02
-.457E+02 -.364E+02 0.456E+02 0.487E+02 0.387E+02 -.498E+02 -.305E+01 -.229E+01 0.422E+01 -.160E-02 -.835E-03 0.156E-02
-.245E+02 -.449E+02 -.483E+02 0.248E+02 0.475E+02 0.533E+02 -.326E+00 -.263E+01 -.505E+01 -.162E-02 -.209E-02 0.462E-03
-.275E+02 0.734E+02 -.201E+02 0.305E+02 -.782E+02 0.211E+02 -.301E+01 0.477E+01 -.981E+00 0.266E-03 0.205E-02 -.241E-03
0.278E+02 0.539E+01 -.708E+02 -.298E+02 -.344E+01 0.758E+02 0.192E+01 -.194E+01 -.493E+01 0.143E-02 0.263E-02 -.156E-02
0.582E+02 0.416E+02 0.283E+02 -.627E+02 -.428E+02 -.316E+02 0.447E+01 0.125E+01 0.326E+01 0.146E-02 0.196E-02 0.347E-03
-.596E+02 0.764E+01 0.412E+00 0.644E+02 -.907E+01 -.339E+00 -.487E+01 0.144E+01 -.843E-01 0.560E-02 0.194E-02 -.229E-03
0.588E+01 -.381E+02 0.528E+02 -.653E+01 0.406E+02 -.574E+02 0.659E+00 -.258E+01 0.460E+01 0.132E-02 0.427E-02 -.297E-02
0.463E+01 -.462E+02 -.456E+02 -.517E+01 0.495E+02 0.498E+02 0.529E+00 -.329E+01 -.416E+01 0.751E-03 0.494E-02 0.311E-02
0.777E+02 -.137E+02 0.765E+01 -.834E+02 0.132E+02 -.830E+01 0.566E+01 0.516E+00 0.639E+00 0.226E-02 -.171E-02 0.226E-03
0.531E+01 -.557E+02 -.554E+02 -.432E+01 0.588E+02 0.600E+02 -.982E+00 -.304E+01 -.463E+01 0.293E-02 -.221E-02 0.249E-03
-.221E+01 -.538E+02 0.521E+02 0.431E+01 0.566E+02 -.566E+02 -.209E+01 -.271E+01 0.447E+01 0.246E-02 -.233E-02 0.613E-03
-.156E+03 0.122E+03 0.571E+02 0.182E+03 -.130E+03 -.775E+02 -.257E+02 0.831E+01 0.204E+02 0.136E-02 0.165E-01 -.137E-02
0.130E+03 0.164E+03 -.142E+02 -.152E+03 -.199E+03 0.176E+02 0.227E+02 0.355E+02 -.339E+01 -.642E-02 -.128E-02 0.241E-02
0.141E+03 0.546E+02 -.244E+02 -.158E+03 -.829E+02 0.250E+02 0.170E+02 0.282E+02 -.563E+00 0.316E-01 -.737E-02 0.122E-01
-----------------------------------------------------------------------------------------------
-.193E+02 -.588E+02 -.177E+02 0.284E-13 -.284E-13 -.178E-13 0.192E+02 0.587E+02 0.176E+02 0.589E-01 0.374E-01 0.388E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75794 10.20916 10.71230 -0.039520 0.039660 -0.004430
6.80897 10.96028 9.36307 -0.016555 -0.008095 -0.037348
7.53966 12.06968 9.54032 0.071812 0.014682 -0.018299
5.02091 7.63559 11.27654 -0.004803 0.001780 -0.005546
24.52196 10.16988 9.68975 0.001126 -0.027033 -0.034368
3.61290 11.92467 10.49406 -0.019035 -0.073995 0.000438
6.79847 10.47787 8.37561 0.013893 -0.014507 0.023901
8.12748 12.51287 8.72858 -0.043244 -0.011080 0.043796
7.59754 12.57550 10.50988 -0.006970 -0.004795 -0.027553
5.60035 6.72275 11.46304 0.033343 -0.036908 -0.007305
4.65453 8.02975 12.23665 -0.004323 0.011435 0.032572
4.15582 7.39536 10.64183 -0.024587 -0.002281 -0.024362
25.59855 9.85491 9.70739 -0.003338 0.008815 -0.011639
24.38951 10.71698 8.72753 0.005429 -0.031261 0.032040
24.41660 10.86281 10.55414 -0.010297 0.017312 0.022748
2.52676 11.82382 10.37127 -0.022421 0.024085 -0.010580
3.81440 12.51350 11.40206 0.013166 0.020585 0.029214
4.02970 12.44953 9.62032 0.005430 0.036788 -0.007890
5.87245 8.57288 10.60624 0.006052 0.021114 0.018319
23.77828 9.03541 9.79741 0.011870 0.023192 -0.009171
4.15071 10.60291 10.60298 0.032973 -0.009492 -0.004538
-----------------------------------------------------------------------------------
total drift: -0.009043 -0.006324 -0.004267
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7388390646 eV
energy without entropy= -111.7195832885 energy(sigma->0) = -111.73242047
d Force = 0.2567652E-05[-0.185E-07, 0.515E-05] d Energy = 0.1872729E-04-0.162E-04
d Force = 0.8630321E-01[ 0.863E-01, 0.863E-01] d Ewald = 0.8630321E-01 0.206E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4978379E-03 (-0.1438586E-01)
number of electron 54.0000029 magnetization 1.7425309
augmentation part 2.3911509 magnetization 0.1799129
free energy = -0.111739327996E+03 energy without entropy= -0.111719936218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1369402E-03 (-0.2777428E-03)
number of electron 54.0000029 magnetization 1.7428494
augmentation part 2.3895701 magnetization 0.1679517
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4470
0.4470
free energy = -0.111739464936E+03 energy without entropy= -0.111721794926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4419408E-04 (-0.1724141E-04)
number of electron 54.0000029 magnetization 1.7430406
augmentation part 2.3903118 magnetization 0.1736954
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8380
1.1775 0.4986
free energy = -0.111739509130E+03 energy without entropy= -0.111720795871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1327862E-04 (-0.7770625E-05)
number of electron 54.0000029 magnetization 1.7425630
augmentation part 2.3918454 magnetization 0.1891928
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7774
1.3356 0.4983 0.4983
free energy = -0.111739522409E+03 energy without entropy= -0.111719048630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5492672E-04 (-0.9638082E-05)
number of electron 54.0000029 magnetization 1.7427883
augmentation part 2.3897377 magnetization 0.1645398
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9545
2.2009 0.8312 0.3929 0.3929
free energy = -0.111739467482E+03 energy without entropy= -0.111722066112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3244451E-04 (-0.3856833E-05)
number of electron 54.0000029 magnetization 1.7428092
augmentation part 2.3905930 magnetization 0.1743066
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9774
2.2629 1.0170 0.8190 0.3940 0.3940
free energy = -0.111739499927E+03 energy without entropy= -0.111720818409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 7) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2975563E-04 (-0.6267620E-06)
number of electron 54.0000029 magnetization 1.7427479
augmentation part 2.3907780 magnetization 0.1774365
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
2.3474 1.3386 1.0750 0.6652 0.3900 0.3900
free energy = -0.111739529682E+03 energy without entropy= -0.111720468761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7139450E-05 (-0.5374427E-06)
number of electron 54.0000029 magnetization 1.7427479
augmentation part 2.3907780 magnetization 0.1774365
free energy = -0.111739536822E+03 energy without entropy= -0.111720746502E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3546 2 -59.1347 3 -59.4115 4 -60.0033 5 -59.2695
6 -60.0872 7 -42.5445 8 -42.5481 9 -42.5583 10 -42.2536
11 -42.3244 12 -42.2241 13 -42.1698 14 -41.4568 15 -41.5072
16 -42.3564 17 -42.3750 18 -42.3485 19 -81.0624 20 -79.6983
21 -81.0852
E-fermi : -4.5649 XC(G=0): -0.2814 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9264 1.00000
2 -25.4658 1.00000
3 -24.4570 1.00000
4 -19.3946 1.00000
5 -17.5291 1.00000
6 -17.1569 1.00000
7 -15.7183 1.00000
8 -14.7410 1.00000
9 -13.3673 1.00000
10 -12.2439 1.00000
11 -11.9444 1.00000
12 -11.4331 1.00000
13 -11.3451 1.00000
14 -11.1657 1.00000
15 -10.9274 1.00000
16 -10.7357 1.00000
17 -10.4082 1.00000
18 -10.3547 1.00000
19 -9.5483 1.00000
20 -9.0565 1.00000
21 -8.1781 1.00000
22 -7.8864 1.00000
23 -7.8182 1.00000
24 -7.3852 1.00000
25 -7.2562 1.00000
26 -6.4561 1.00000
27 -5.3964 1.00000
28 -4.6653 0.87135
29 -2.1223 -0.00000
30 -0.7229 -0.00000
31 -0.5872 -0.00000
32 -0.3383 -0.00000
33 -0.2352 -0.00000
34 -0.1170 -0.00000
35 -0.0788 -0.00000
36 0.1293 -0.00000
37 0.1567 -0.00000
38 0.2102 -0.00000
39 0.2658 -0.00000
40 0.2986 -0.00000
41 0.3324 -0.00000
42 0.3593 -0.00000
43 0.4249 -0.00000
44 0.4585 -0.00000
45 0.4683 -0.00000
46 0.5111 -0.00000
47 0.5539 -0.00000
48 0.5578 -0.00000
49 0.5737 -0.00000
50 0.6001 -0.00000
51 0.6227 -0.00000
52 0.6512 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8348 1.00000
2 -25.3751 1.00000
3 -23.5625 1.00000
4 -19.3534 1.00000
5 -17.4995 1.00000
6 -17.1364 1.00000
7 -15.3917 1.00000
8 -14.6700 1.00000
9 -13.2642 1.00000
10 -12.1943 1.00000
11 -11.8781 1.00000
12 -11.3813 1.00000
13 -11.3109 1.00000
14 -11.1283 1.00000
15 -10.9121 1.00000
16 -10.3564 1.00000
17 -10.2595 1.00000
18 -10.0855 1.00000
19 -9.1170 1.00000
20 -8.8742 1.00000
21 -7.9983 1.00000
22 -7.7950 1.00000
23 -7.7320 1.00000
24 -7.3417 1.00000
25 -7.1599 1.00000
26 -4.9915 1.00508
27 -4.4625 0.12357
28 -3.1525 -0.00000
29 -2.0565 -0.00000
30 -0.6274 -0.00000
31 -0.4710 -0.00000
32 -0.2757 -0.00000
33 -0.1498 -0.00000
34 -0.0655 -0.00000
35 0.0915 -0.00000
36 0.1753 -0.00000
37 0.2102 -0.00000
38 0.2839 -0.00000
39 0.3104 -0.00000
40 0.3586 -0.00000
41 0.3766 -0.00000
42 0.4045 -0.00000
43 0.4665 -0.00000
44 0.4852 -0.00000
45 0.5026 -0.00000
46 0.5477 -0.00000
47 0.5854 -0.00000
48 0.5935 -0.00000
49 0.6040 -0.00000
50 0.6473 -0.00000
51 0.6555 -0.00000
52 0.6839 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.003
27.539 38.438 -0.003 0.015 -0.002 -0.006 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.004
-0.002 -0.002 -0.000 0.002 4.376 -0.000 0.004 8.163
-0.004 -0.006 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.004 0.009 15.247 0.008
-0.003 -0.005 -0.000 0.004 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.008
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.008 15.166
total augmentation occupancy for first ion, spin component: 1
9.161 -4.571 -1.630 -1.541 -1.687 0.640 0.492 0.668
-4.571 2.580 1.146 0.952 1.186 -0.408 -0.249 -0.425
-1.630 1.146 5.119 -0.428 -0.443 -1.627 0.137 0.213
-1.541 0.952 -0.428 2.594 -0.534 0.136 -0.584 0.177
-1.687 1.186 -0.443 -0.534 4.940 0.212 0.177 -1.542
0.640 -0.408 -1.627 0.136 0.212 0.543 -0.036 -0.088
0.492 -0.249 0.137 -0.584 0.177 -0.036 0.156 -0.051
0.668 -0.425 0.213 0.177 -1.542 -0.088 -0.051 0.507
total augmentation occupancy for first ion, spin component: 2
0.565 -0.358 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.358 0.292 0.064 0.259 0.059 -0.002 -0.009 -0.003
0.015 0.064 0.152 0.150 0.055 -0.043 -0.002 -0.004
-0.050 0.259 0.150 0.561 0.142 -0.005 -0.050 -0.004
0.017 0.059 0.055 0.142 0.146 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.13678 1778.07620 193.61585 206.16869 -342.81917 -319.58527
Hartree 1715.69855 2181.03540 1046.72068 106.16162 -275.42317 -229.89672
E(xc) -214.42228 -213.36209 -214.33348 0.76311 -0.01584 -0.31080
Local -3350.56714 -4499.05245 -1832.88822 -304.79901 615.53740 542.92931
n-local -86.15423 -84.16692 -95.20459 -1.82970 -3.04676 -1.70196
augment 13.17440 12.10293 16.46360 0.24866 0.61726 0.38801
Kinetic 849.01427 821.54048 881.24878 -6.62342 5.12030 8.10234
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1755012 -2.8822971 -3.4332340 0.0899658 -0.0299812 -0.0750994
in kB -0.4239763 -0.3848293 -0.4583875 0.0120118 -0.0040029 -0.0100269
external PRESSURE = -0.4223977 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.100E+03 -.566E+02 -.811E+02 0.101E+03 0.574E+02 0.792E+02 -.644E+00 -.770E+00 0.193E+01 -.124E-03 -.938E-03 -.518E-03
-.453E+02 0.297E+02 0.782E+02 0.438E+02 -.314E+02 -.771E+02 0.150E+01 0.175E+01 -.108E+01 0.519E-03 -.653E-03 -.799E-03
-.125E+03 -.128E+03 0.156E+02 0.126E+03 0.129E+03 -.155E+02 -.650E+00 -.569E+00 -.273E-01 0.889E-03 0.245E-03 -.558E-03
0.682E+02 0.168E+03 -.807E+02 -.724E+02 -.173E+03 0.837E+02 0.414E+01 0.500E+01 -.305E+01 0.124E-02 -.216E-03 -.114E-02
-.510E+02 -.112E+03 0.121E+02 0.522E+02 0.116E+03 -.126E+02 -.113E+01 -.424E+01 0.463E+00 -.195E-03 -.492E-03 0.156E-02
0.112E+03 -.163E+03 0.242E+01 -.115E+03 0.170E+03 -.307E+01 0.299E+01 -.643E+01 0.632E+00 -.870E-03 0.448E-03 0.222E-03
-.124E+02 0.244E+02 0.708E+02 0.124E+02 -.269E+02 -.758E+02 0.308E-01 0.246E+01 0.498E+01 0.141E-03 -.196E-03 -.173E-03
-.457E+02 -.364E+02 0.456E+02 0.487E+02 0.387E+02 -.498E+02 -.305E+01 -.229E+01 0.422E+01 0.201E-03 0.611E-04 -.155E-03
-.244E+02 -.450E+02 -.482E+02 0.247E+02 0.476E+02 0.533E+02 -.314E+00 -.264E+01 -.505E+01 0.128E-03 0.189E-03 0.263E-04
-.275E+02 0.733E+02 -.199E+02 0.305E+02 -.781E+02 0.209E+02 -.300E+01 0.476E+01 -.964E+00 0.125E-03 -.734E-04 -.184E-03
0.278E+02 0.550E+01 -.707E+02 -.298E+02 -.357E+01 0.757E+02 0.192E+01 -.193E+01 -.493E+01 0.554E-04 -.719E-04 -.336E-05
0.581E+02 0.415E+02 0.283E+02 -.626E+02 -.428E+02 -.316E+02 0.446E+01 0.124E+01 0.326E+01 0.139E-03 -.126E-03 -.169E-03
-.596E+02 0.759E+01 0.414E+00 0.645E+02 -.902E+01 -.341E+00 -.488E+01 0.143E+01 -.836E-01 -.190E-03 -.280E-04 -.373E-05
0.589E+01 -.381E+02 0.529E+02 -.654E+01 0.407E+02 -.575E+02 0.661E+00 -.258E+01 0.460E+01 0.675E-04 -.114E-03 0.170E-03
0.464E+01 -.462E+02 -.456E+02 -.518E+01 0.495E+02 0.498E+02 0.530E+00 -.329E+01 -.415E+01 -.996E-04 -.174E-03 -.817E-05
0.777E+02 -.137E+02 0.770E+01 -.834E+02 0.132E+02 -.835E+01 0.566E+01 0.507E+00 0.647E+00 -.123E-03 0.166E-03 0.365E-04
0.530E+01 -.556E+02 -.554E+02 -.431E+01 0.587E+02 0.600E+02 -.983E+00 -.304E+01 -.463E+01 -.206E-03 0.180E-03 -.146E-04
-.221E+01 -.539E+02 0.520E+02 0.430E+01 0.566E+02 -.565E+02 -.209E+01 -.271E+01 0.446E+01 -.147E-03 0.192E-03 -.136E-04
-.156E+03 0.122E+03 0.564E+02 0.182E+03 -.130E+03 -.766E+02 -.257E+02 0.822E+01 0.203E+02 0.856E-03 -.148E-02 0.647E-04
0.130E+03 0.164E+03 -.142E+02 -.152E+03 -.200E+03 0.176E+02 0.228E+02 0.355E+02 -.338E+01 0.441E-03 0.735E-03 -.406E-04
0.141E+03 0.546E+02 -.241E+02 -.158E+03 -.828E+02 0.246E+02 0.170E+02 0.282E+02 -.513E+00 -.106E-02 0.695E-03 -.543E-03
-----------------------------------------------------------------------------------------------
-.192E+02 -.586E+02 -.176E+02 0.284E-13 -.426E-13 -.178E-13 0.192E+02 0.586E+02 0.176E+02 0.179E-02 -.165E-02 -.224E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75717 10.21169 10.71256 -0.039316 0.008593 0.008281
6.80905 10.95996 9.36298 -0.000122 -0.009626 -0.037438
7.54162 12.06833 9.53955 0.048289 0.015690 -0.021795
5.02177 7.63454 11.27677 -0.012228 -0.005766 -0.006297
24.52207 10.16909 9.68961 -0.005427 0.013262 -0.016115
3.61071 11.92605 10.49476 0.000764 -0.062065 -0.014663
6.80092 10.47461 8.37713 0.009234 -0.012396 0.017218
8.12854 12.51177 8.72765 -0.032150 -0.015370 0.039008
7.59723 12.57588 10.50797 -0.002593 -0.000481 -0.017877
5.60236 6.72068 11.46085 0.017124 -0.006659 -0.010695
4.65486 8.02685 12.23817 0.001551 -0.001129 0.014206
4.15661 7.39494 10.64038 -0.004517 0.003894 -0.005214
25.59827 9.85560 9.70713 0.020157 -0.001030 -0.009729
24.38958 10.71597 8.72790 0.004554 -0.019623 0.015629
24.41642 10.86235 10.55433 -0.007357 0.011943 0.015323
2.52454 11.82630 10.37069 -0.018041 0.013149 -0.004686
3.81254 12.51457 11.40310 0.009444 0.014405 0.026845
4.02760 12.45256 9.62133 0.001707 0.026839 0.004025
5.87251 8.57447 10.60894 0.005311 0.034405 0.015942
23.77897 9.03546 9.79697 -0.007316 -0.013282 -0.004454
4.15016 10.60445 10.60222 0.010933 0.005245 -0.007515
-----------------------------------------------------------------------------------
total drift: -0.015959 -0.007299 -0.001554
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7395368219 eV
energy without entropy= -111.7207465019 energy(sigma->0) = -111.73327338
d Force = 0.6927342E-03[ 0.514E-03, 0.871E-03] d Energy = 0.6977573E-03-0.502E-05
d Force = 0.7805743E+00[ 0.784E+00, 0.777E+00] d Ewald = 0.7805750E+00-0.696E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000698 1 .order -0.000693 -0.000871 -0.000514
(g-gl).g = 0.187E-02 g.g = 0.189E-02 gl.gl = 0.232E-02
g(Force) = 0.189E-02 g(Stress)= 0.000E+00 ortho =-0.561E-06
gamma = 0.80702
trial = 0.46175
opt step = 1.12783 (harmonic = 1.12783) maximal distance =0.00739548
next E = -111.739903 (d E = -0.00106)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1621927E-04 (-0.2996159E-01)
number of electron 54.0000028 magnetization 1.7420088
augmentation part 2.3918100 magnetization 0.1844641
free energy = -0.111739545902E+03 energy without entropy= -0.111719615879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1147966E-03 (-0.5905328E-03)
number of electron 54.0000028 magnetization 1.7425481
augmentation part 2.3888248 magnetization 0.1596511
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3707
0.3707
free energy = -0.111739660698E+03 energy without entropy= -0.111723322903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1316542E-03 (-0.4322416E-04)
number of electron 54.0000028 magnetization 1.7430560
augmentation part 2.3900057 magnetization 0.1694338
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7706
1.0393 0.5018
free energy = -0.111739792353E+03 energy without entropy= -0.111721650402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5891392E-04 (-0.2199238E-04)
number of electron 54.0000028 magnetization 1.7423272
augmentation part 2.3931506 magnetization 0.2020926
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7258
1.2939 0.4418 0.4418
free energy = -0.111739851267E+03 energy without entropy= -0.111717899125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1631060E-03 (-0.2392138E-04)
number of electron 54.0000028 magnetization 1.7426069
augmentation part 2.3898672 magnetization 0.1631554
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9517
2.2037 0.8292 0.3869 0.3869
free energy = -0.111739688160E+03 energy without entropy= -0.111722515725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1586556E-03 (-0.6586605E-05)
number of electron 54.0000028 magnetization 1.7426281
augmentation part 2.3907696 magnetization 0.1738139
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9757
2.2699 1.0074 0.8280 0.3867 0.3867
free energy = -0.111739846816E+03 energy without entropy= -0.111721273480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2571674E-04 (-0.1066263E-05)
number of electron 54.0000028 magnetization 1.7425569
augmentation part 2.3909872 magnetization 0.1777651
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0067
2.3217 1.1435 1.1435 0.3842 0.3842 0.6633
free energy = -0.111739872533E+03 energy without entropy= -0.111720820792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1298789E-04 (-0.1284368E-05)
number of electron 54.0000028 magnetization 1.7425734
augmentation part 2.3907613 magnetization 0.1751727
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
2.2981 0.9656 0.9656 0.3844 0.3844 0.7386 0.6786
free energy = -0.111739885521E+03 energy without entropy= -0.111721168413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6489673E-05 (-0.3923995E-06)
number of electron 54.0000028 magnetization 1.7425734
augmentation part 2.3907613 magnetization 0.1751727
free energy = -0.111739892010E+03 energy without entropy= -0.111721141069E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3561 2 -59.1346 3 -59.4114 4 -60.0070 5 -59.2676
6 -60.0917 7 -42.5457 8 -42.5526 9 -42.5612 10 -42.2411
11 -42.3151 12 -42.2125 13 -42.1789 14 -41.4546 15 -41.5054
16 -42.3600 17 -42.3754 18 -42.3423 19 -81.0576 20 -79.6984
21 -81.0883
E-fermi : -4.5643 XC(G=0): -0.2791 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 -25.4604 1.00000
3 -24.4711 1.00000
4 -19.3957 1.00000
5 -17.5274 1.00000
6 -17.1516 1.00000
7 -15.7187 1.00000
8 -14.7433 1.00000
9 -13.3660 1.00000
10 -12.2403 1.00000
11 -11.9458 1.00000
12 -11.4284 1.00000
13 -11.3431 1.00000
14 -11.1603 1.00000
15 -10.9249 1.00000
16 -10.7421 1.00000
17 -10.4079 1.00000
18 -10.3589 1.00000
19 -9.5527 1.00000
20 -9.0576 1.00000
21 -8.1781 1.00000
22 -7.8824 1.00000
23 -7.8171 1.00000
24 -7.3843 1.00000
25 -7.2556 1.00000
26 -6.4532 1.00000
27 -5.3935 1.00000
28 -4.6647 0.87114
29 -2.1237 -0.00000
30 -0.7230 -0.00000
31 -0.5866 -0.00000
32 -0.3371 -0.00000
33 -0.2306 -0.00000
34 -0.1124 -0.00000
35 -0.0764 -0.00000
36 0.1313 -0.00000
37 0.1590 -0.00000
38 0.2135 -0.00000
39 0.2657 -0.00000
40 0.2992 -0.00000
41 0.3338 -0.00000
42 0.3670 -0.00000
43 0.4282 -0.00000
44 0.4630 -0.00000
45 0.4723 -0.00000
46 0.5110 -0.00000
47 0.5557 -0.00000
48 0.5617 -0.00000
49 0.5823 -0.00000
50 0.6016 -0.00000
51 0.6202 -0.00000
52 0.6550 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8287 1.00000
2 -25.3698 1.00000
3 -23.5782 1.00000
4 -19.3544 1.00000
5 -17.4977 1.00000
6 -17.1312 1.00000
7 -15.3914 1.00000
8 -14.6724 1.00000
9 -13.2628 1.00000
10 -12.1907 1.00000
11 -11.8795 1.00000
12 -11.3765 1.00000
13 -11.3089 1.00000
14 -11.1230 1.00000
15 -10.9098 1.00000
16 -10.3562 1.00000
17 -10.2632 1.00000
18 -10.0904 1.00000
19 -9.1211 1.00000
20 -8.8758 1.00000
21 -7.9953 1.00000
22 -7.7923 1.00000
23 -7.7315 1.00000
24 -7.3409 1.00000
25 -7.1591 1.00000
26 -4.9892 1.00523
27 -4.4620 0.12363
28 -3.1525 -0.00000
29 -2.0576 -0.00000
30 -0.6325 -0.00000
31 -0.4705 -0.00000
32 -0.2785 -0.00000
33 -0.1498 -0.00000
34 -0.0660 -0.00000
35 0.0908 -0.00000
36 0.1771 -0.00000
37 0.2095 -0.00000
38 0.2847 -0.00000
39 0.3089 -0.00000
40 0.3567 -0.00000
41 0.3757 -0.00000
42 0.4027 -0.00000
43 0.4632 -0.00000
44 0.4903 -0.00000
45 0.4998 -0.00000
46 0.5465 -0.00000
47 0.5845 -0.00000
48 0.5903 -0.00000
49 0.6041 -0.00000
50 0.6450 -0.00000
51 0.6605 -0.00000
52 0.6842 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.438 -0.003 0.015 -0.002 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.004
-0.002 -0.002 -0.000 0.002 4.376 -0.000 0.004 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.004 0.009 15.247 0.008
-0.004 -0.005 -0.000 0.004 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.008
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.008 15.166
total augmentation occupancy for first ion, spin component: 1
9.154 -4.566 -1.617 -1.540 -1.690 0.635 0.491 0.669
-4.566 2.577 1.139 0.951 1.188 -0.405 -0.248 -0.426
-1.617 1.139 5.099 -0.435 -0.443 -1.620 0.140 0.213
-1.540 0.951 -0.435 2.596 -0.534 0.139 -0.584 0.176
-1.690 1.188 -0.443 -0.534 4.947 0.213 0.177 -1.544
0.635 -0.405 -1.620 0.139 0.213 0.541 -0.037 -0.088
0.491 -0.248 0.140 -0.584 0.177 -0.037 0.156 -0.051
0.669 -0.426 0.213 0.176 -1.544 -0.088 -0.051 0.508
total augmentation occupancy for first ion, spin component: 2
0.564 -0.358 0.015 -0.051 0.017 -0.012 -0.018 -0.010
-0.358 0.293 0.065 0.259 0.059 -0.001 -0.009 -0.003
0.015 0.065 0.152 0.151 0.055 -0.043 -0.002 -0.004
-0.051 0.259 0.151 0.561 0.142 -0.005 -0.050 -0.004
0.017 0.059 0.055 0.142 0.146 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.97165 1777.11579 192.60443 205.72201 -342.57991 -319.18602
Hartree 1715.97166 2180.24357 1046.12912 105.73244 -275.35656 -229.50784
E(xc) -214.41352 -213.35112 -214.32924 0.76265 -0.01459 -0.30920
Local -3351.61564 -4497.26150 -1831.38614 -303.91635 615.30836 542.09404
n-local -86.14034 -84.20056 -95.19882 -1.84489 -3.03509 -1.71892
augment 13.17790 12.10571 16.47020 0.25063 0.60866 0.39620
Kinetic 848.93874 821.41227 881.31651 -6.56337 5.00975 8.14621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1654090 -2.9916940 -3.4497775 0.1431219 -0.0593888 -0.0855116
in kB -0.4226289 -0.3994354 -0.4605963 0.0191089 -0.0079293 -0.0114171
external PRESSURE = -0.4275535 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.997E+02 -.566E+02 -.811E+02 0.100E+03 0.574E+02 0.792E+02 -.642E+00 -.847E+00 0.194E+01 0.565E-03 -.214E-03 0.114E-03
-.449E+02 0.295E+02 0.782E+02 0.434E+02 -.313E+02 -.772E+02 0.155E+01 0.173E+01 -.107E+01 0.856E-03 -.115E-02 0.149E-03
-.126E+03 -.128E+03 0.156E+02 0.126E+03 0.128E+03 -.156E+02 -.690E+00 -.547E+00 -.328E-01 0.115E-02 -.747E-03 -.344E-03
0.681E+02 0.168E+03 -.804E+02 -.723E+02 -.173E+03 0.835E+02 0.413E+01 0.500E+01 -.304E+01 0.149E-02 -.320E-04 -.107E-02
-.512E+02 -.112E+03 0.120E+02 0.523E+02 0.117E+03 -.124E+02 -.114E+01 -.422E+01 0.480E+00 0.117E-02 0.304E-03 -.457E-02
0.112E+03 -.163E+03 0.221E+01 -.115E+03 0.169E+03 -.285E+01 0.302E+01 -.641E+01 0.602E+00 -.958E-03 0.901E-03 0.563E-03
-.126E+02 0.246E+02 0.707E+02 0.125E+02 -.271E+02 -.757E+02 0.116E-01 0.249E+01 0.497E+01 0.219E-03 -.148E-03 0.975E-04
-.456E+02 -.364E+02 0.457E+02 0.486E+02 0.387E+02 -.499E+02 -.305E+01 -.230E+01 0.423E+01 0.159E-03 -.110E-03 0.164E-04
-.243E+02 -.451E+02 -.482E+02 0.246E+02 0.478E+02 0.532E+02 -.296E+00 -.266E+01 -.505E+01 0.867E-04 -.410E-04 -.271E-04
-.275E+02 0.732E+02 -.196E+02 0.305E+02 -.779E+02 0.206E+02 -.299E+01 0.474E+01 -.940E+00 0.199E-03 -.797E-04 -.206E-03
0.278E+02 0.564E+01 -.707E+02 -.297E+02 -.375E+01 0.756E+02 0.192E+01 -.191E+01 -.492E+01 0.107E-03 0.195E-03 0.777E-04
0.580E+02 0.415E+02 0.284E+02 -.624E+02 -.427E+02 -.317E+02 0.444E+01 0.123E+01 0.326E+01 0.104E-03 -.109E-03 -.268E-03
-.597E+02 0.751E+01 0.421E+00 0.646E+02 -.895E+01 -.343E+00 -.490E+01 0.143E+01 -.822E-01 0.189E-03 0.176E-04 -.115E-03
0.589E+01 -.381E+02 0.529E+02 -.656E+01 0.407E+02 -.575E+02 0.663E+00 -.259E+01 0.461E+01 -.811E-04 -.288E-04 -.340E-03
0.467E+01 -.462E+02 -.456E+02 -.520E+01 0.495E+02 0.498E+02 0.531E+00 -.328E+01 -.414E+01 0.301E-03 0.180E-03 -.109E-03
0.776E+02 -.137E+02 0.778E+01 -.833E+02 0.132E+02 -.843E+01 0.566E+01 0.494E+00 0.658E+00 -.312E-04 0.274E-03 0.849E-04
0.529E+01 -.556E+02 -.554E+02 -.430E+01 0.586E+02 0.600E+02 -.986E+00 -.303E+01 -.463E+01 -.184E-03 0.165E-03 -.756E-04
-.222E+01 -.539E+02 0.519E+02 0.430E+01 0.566E+02 -.563E+02 -.208E+01 -.272E+01 0.445E+01 -.162E-03 0.223E-03 0.858E-04
-.156E+03 0.121E+03 0.553E+02 0.182E+03 -.129E+03 -.754E+02 -.257E+02 0.808E+01 0.201E+02 0.187E-02 0.143E-02 0.213E-02
0.130E+03 0.165E+03 -.142E+02 -.153E+03 -.200E+03 0.175E+02 0.228E+02 0.356E+02 -.338E+01 0.132E-02 -.147E-03 -.100E-02
0.140E+03 0.545E+02 -.236E+02 -.157E+03 -.827E+02 0.240E+02 0.170E+02 0.282E+02 -.436E+00 0.537E-03 0.161E-02 -.410E-04
-----------------------------------------------------------------------------------------------
-.192E+02 -.585E+02 -.176E+02 0.568E-13 -.568E-13 0.497E-13 0.192E+02 0.585E+02 0.176E+02 0.890E-02 0.249E-02 -.486E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75607 10.21533 10.71293 -0.033245 -0.042202 0.016523
6.80915 10.95950 9.36284 0.025501 -0.009756 -0.035728
7.54445 12.06637 9.53842 0.012812 0.019693 -0.026614
5.02302 7.63303 11.27710 -0.023941 -0.019982 -0.006735
24.52222 10.16795 9.68941 -0.012392 0.064118 0.001169
3.60754 11.92804 10.49575 0.030857 -0.042739 -0.036333
6.80446 10.46989 8.37933 0.001385 -0.010192 0.008419
8.13006 12.51020 8.72630 -0.016359 -0.021373 0.031816
7.59678 12.57642 10.50522 0.003333 0.005829 -0.003874
5.60526 6.71768 11.45768 -0.006789 0.036947 -0.014776
4.65532 8.02268 12.24038 0.009320 -0.019214 -0.011908
4.15775 7.39432 10.63829 0.023425 0.012491 0.022398
25.59788 9.85661 9.70675 0.052304 -0.013123 -0.004206
24.38968 10.71451 8.72843 0.001284 -0.001076 -0.005201
24.41616 10.86168 10.55460 -0.003473 0.002319 0.005042
2.52133 11.82988 10.36986 -0.012286 -0.002493 0.004274
3.80987 12.51610 11.40459 0.003008 0.005615 0.023285
4.02458 12.45692 9.62280 -0.004258 0.012565 0.021701
5.87260 8.57677 10.61285 0.004613 0.055746 0.015357
23.77997 9.03554 9.79634 -0.033998 -0.059906 0.004878
4.14936 10.60668 10.60112 -0.021099 0.026733 -0.009490
-----------------------------------------------------------------------------------
total drift: -0.014500 -0.007760 -0.004843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7398920104 eV
energy without entropy= -111.7211410692 energy(sigma->0) = -111.73364170
d Force = 0.3671585E-03[-0.773E-05, 0.742E-03] d Energy = 0.3551884E-03 0.120E-04
d Force = 0.1136949E+01[ 0.114E+01, 0.113E+01] d Ewald = 0.1136951E+01-0.198E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9694064E-04 (-0.2718359E-01)
number of electron 54.0000026 magnetization 1.7432802
augmentation part 2.3901322 magnetization 0.1664481
free energy = -0.111739788580E+03 energy without entropy= -0.111722081389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4041667E-03 (-0.7059417E-03)
number of electron 54.0000026 magnetization 1.7424905
augmentation part 2.3932276 magnetization 0.2055294
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2835
0.2835
free energy = -0.111740192747E+03 energy without entropy= -0.111717414351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1253160E-03 (-0.5725695E-04)
number of electron 54.0000026 magnetization 1.7420762
augmentation part 2.3908471 magnetization 0.1824859
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5938
0.8098 0.3779
free energy = -0.111740067431E+03 energy without entropy= -0.111720488690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7285550E-04 (-0.2214950E-04)
number of electron 54.0000026 magnetization 1.7427264
augmentation part 2.3888184 magnetization 0.1542320
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
0.9214 0.4547 0.4547
free energy = -0.111740140286E+03 energy without entropy= -0.111723954818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3981731E-04 (-0.2227246E-04)
number of electron 54.0000026 magnetization 1.7423807
augmentation part 2.3918914 magnetization 0.1902946
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
1.3707 1.0073 0.3906 0.3906
free energy = -0.111740100469E+03 energy without entropy= -0.111719385780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8068832E-04 (-0.1582725E-04)
number of electron 54.0000026 magnetization 1.7423438
augmentation part 2.3906828 magnetization 0.1758821
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0427
1.8205 1.8205 0.7895 0.3916 0.3916
free energy = -0.111740181157E+03 energy without entropy= -0.111721226349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3143116E-04 (-0.6562349E-05)
number of electron 54.0000026 magnetization 1.7423619
augmentation part 2.3904908 magnetization 0.1734985
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1396
2.1791 2.1791 0.9909 0.3919 0.3919 0.7045
free energy = -0.111740212588E+03 energy without entropy= -0.111721555488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 8) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1561579E-04 (-0.5155620E-05)
number of electron 54.0000026 magnetization 1.7423073
augmentation part 2.3908123 magnetization 0.1772658
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0666
1.9922 1.5510 1.5510 0.9255 0.3916 0.3916 0.6629
free energy = -0.111740228204E+03 energy without entropy= -0.111721072584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2075201E-04 (-0.7522987E-05)
number of electron 54.0000026 magnetization 1.7423007
augmentation part 2.3906567 magnetization 0.1752648
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
1.9146 1.9146 2.1666 0.3915 0.3915 0.9132 0.8885 0.6461
free energy = -0.111740248956E+03 energy without entropy= -0.111721365056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 10) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3350535E-05 (-0.5134077E-05)
number of electron 54.0000026 magnetization 1.7423007
augmentation part 2.3906567 magnetization 0.1752648
free energy = -0.111740252307E+03 energy without entropy= -0.111721452781E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3562 2 -59.1314 3 -59.4046 4 -60.0155 5 -59.2653
6 -60.0928 7 -42.5523 8 -42.5703 9 -42.5561 10 -42.2503
11 -42.3198 12 -42.2292 13 -42.1634 14 -41.4784 15 -41.5010
16 -42.3480 17 -42.3508 18 -42.3406 19 -81.0623 20 -79.6925
21 -81.0950
E-fermi : -4.5615 XC(G=0): -0.2838 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 -25.4666 1.00000
3 -24.4461 1.00000
4 -19.3890 1.00000
5 -17.5305 1.00000
6 -17.1553 1.00000
7 -15.7211 1.00000
8 -14.7450 1.00000
9 -13.3698 1.00000
10 -12.2460 1.00000
11 -11.9464 1.00000
12 -11.4289 1.00000
13 -11.3453 1.00000
14 -11.1624 1.00000
15 -10.9301 1.00000
16 -10.7270 1.00000
17 -10.4044 1.00000
18 -10.3599 1.00000
19 -9.5425 1.00000
20 -9.0548 1.00000
21 -8.1841 1.00000
22 -7.8855 1.00000
23 -7.8112 1.00000
24 -7.3827 1.00000
25 -7.2612 1.00000
26 -6.4527 1.00000
27 -5.3944 1.00000
28 -4.6620 0.87153
29 -2.1210 -0.00000
30 -0.7227 -0.00000
31 -0.5955 -0.00000
32 -0.3401 -0.00000
33 -0.2400 -0.00000
34 -0.1208 -0.00000
35 -0.0860 -0.00000
36 0.1314 -0.00000
37 0.1592 -0.00000
38 0.2098 -0.00000
39 0.2611 -0.00000
40 0.2943 -0.00000
41 0.3341 -0.00000
42 0.3525 -0.00000
43 0.4144 -0.00000
44 0.4545 -0.00000
45 0.4624 -0.00000
46 0.5121 -0.00000
47 0.5524 -0.00000
48 0.5605 -0.00000
49 0.5804 -0.00000
50 0.6038 -0.00000
51 0.6307 -0.00000
52 0.6470 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8354 1.00000
2 -25.3764 1.00000
3 -23.5515 1.00000
4 -19.3477 1.00000
5 -17.5009 1.00000
6 -17.1348 1.00000
7 -15.3949 1.00000
8 -14.6742 1.00000
9 -13.2670 1.00000
10 -12.1965 1.00000
11 -11.8802 1.00000
12 -11.3773 1.00000
13 -11.3102 1.00000
14 -11.1252 1.00000
15 -10.9150 1.00000
16 -10.3527 1.00000
17 -10.2654 1.00000
18 -10.0770 1.00000
19 -9.1114 1.00000
20 -8.8728 1.00000
21 -8.0024 1.00000
22 -7.7958 1.00000
23 -7.7241 1.00000
24 -7.3396 1.00000
25 -7.1648 1.00000
26 -4.9891 1.00499
27 -4.4592 0.12348
28 -3.1504 -0.00000
29 -2.0548 -0.00000
30 -0.6236 -0.00000
31 -0.4762 -0.00000
32 -0.2691 -0.00000
33 -0.1454 -0.00000
34 -0.0616 -0.00000
35 0.0868 -0.00000
36 0.1672 -0.00000
37 0.2130 -0.00000
38 0.2784 -0.00000
39 0.3034 -0.00000
40 0.3458 -0.00000
41 0.3771 -0.00000
42 0.4108 -0.00000
43 0.4709 -0.00000
44 0.4870 -0.00000
45 0.5001 -0.00000
46 0.5454 -0.00000
47 0.5848 -0.00000
48 0.5898 -0.00000
49 0.5995 -0.00000
50 0.6352 -0.00000
51 0.6420 -0.00000
52 0.6790 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.438 -0.003 0.015 -0.003 -0.006 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.376 -0.000 0.005 8.163
-0.004 -0.006 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.017 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.168 -4.576 -1.642 -1.533 -1.692 0.644 0.489 0.670
-4.576 2.583 1.155 0.947 1.189 -0.410 -0.247 -0.426
-1.642 1.155 5.117 -0.435 -0.453 -1.627 0.140 0.217
-1.533 0.947 -0.435 2.593 -0.528 0.139 -0.583 0.174
-1.692 1.189 -0.453 -0.528 4.947 0.216 0.174 -1.545
0.644 -0.410 -1.627 0.139 0.216 0.544 -0.038 -0.090
0.489 -0.247 0.140 -0.583 0.174 -0.038 0.155 -0.050
0.670 -0.426 0.217 0.174 -1.545 -0.090 -0.050 0.508
total augmentation occupancy for first ion, spin component: 2
0.564 -0.358 0.015 -0.051 0.017 -0.012 -0.018 -0.010
-0.358 0.293 0.065 0.259 0.059 -0.002 -0.009 -0.003
0.015 0.065 0.153 0.152 0.056 -0.043 -0.002 -0.004
-0.051 0.259 0.152 0.559 0.142 -0.005 -0.050 -0.004
0.017 0.059 0.056 0.142 0.146 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.69341 1777.07360 191.74537 204.26472 -342.47937 -318.46032
Hartree 1715.98772 2179.67028 1045.55233 105.32128 -275.33576 -229.24395
E(xc) -214.40693 -213.34327 -214.32439 0.75914 -0.01143 -0.31141
Local -3351.41286 -4496.57046 -1829.98452 -302.21612 615.09539 541.28551
n-local -86.13742 -84.16014 -95.22274 -1.83759 -3.04938 -1.66588
augment 13.17729 12.10359 16.47802 0.25280 0.61973 0.37214
Kinetic 848.87003 821.26295 881.38698 -6.50127 5.09991 7.92873
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2846081 -3.0193019 -3.4248066 0.0429676 -0.0609075 -0.0951804
in kB -0.4385437 -0.4031214 -0.4572623 0.0057368 -0.0081321 -0.0127080
external PRESSURE = -0.4329758 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.995E+02 -.571E+02 -.810E+02 0.100E+03 0.578E+02 0.791E+02 -.640E+00 -.763E+00 0.189E+01 -.101E-04 -.496E-02 -.173E-02
-.447E+02 0.294E+02 0.781E+02 0.432E+02 -.311E+02 -.771E+02 0.157E+01 0.171E+01 -.103E+01 0.360E-02 -.222E-02 -.494E-02
-.126E+03 -.127E+03 0.156E+02 0.126E+03 0.128E+03 -.155E+02 -.734E+00 -.556E+00 -.105E-01 0.421E-02 0.351E-03 -.365E-02
0.678E+02 0.168E+03 -.799E+02 -.719E+02 -.173E+03 0.829E+02 0.414E+01 0.504E+01 -.302E+01 -.176E-02 -.613E-02 0.251E-03
-.508E+02 -.112E+03 0.118E+02 0.519E+02 0.116E+03 -.123E+02 -.111E+01 -.426E+01 0.476E+00 -.431E-02 -.555E-02 0.293E-02
0.113E+03 -.163E+03 0.217E+01 -.116E+03 0.169E+03 -.277E+01 0.301E+01 -.639E+01 0.629E+00 -.431E-02 0.181E-02 -.119E-02
-.127E+02 0.249E+02 0.706E+02 0.127E+02 -.274E+02 -.756E+02 0.179E-02 0.252E+01 0.497E+01 0.429E-03 -.580E-03 -.653E-03
-.457E+02 -.365E+02 0.458E+02 0.488E+02 0.388E+02 -.501E+02 -.306E+01 -.231E+01 0.426E+01 0.525E-03 0.171E-04 -.342E-03
-.241E+02 -.452E+02 -.481E+02 0.244E+02 0.478E+02 0.532E+02 -.281E+00 -.267E+01 -.504E+01 0.895E-03 0.570E-03 -.228E-03
-.276E+02 0.732E+02 -.194E+02 0.306E+02 -.779E+02 0.204E+02 -.300E+01 0.474E+01 -.926E+00 -.295E-03 -.821E-03 -.380E-04
0.278E+02 0.575E+01 -.707E+02 -.297E+02 -.388E+01 0.756E+02 0.191E+01 -.190E+01 -.492E+01 -.446E-03 -.101E-02 0.224E-03
0.579E+02 0.414E+02 0.286E+02 -.624E+02 -.426E+02 -.318E+02 0.445E+01 0.123E+01 0.327E+01 -.310E-03 -.103E-02 -.680E-04
-.596E+02 0.749E+01 0.428E+00 0.645E+02 -.892E+01 -.355E+00 -.488E+01 0.142E+01 -.810E-01 -.146E-02 -.274E-03 -.943E-04
0.589E+01 -.381E+02 0.530E+02 -.657E+01 0.407E+02 -.577E+02 0.663E+00 -.259E+01 0.463E+01 -.162E-03 -.788E-03 0.910E-03
0.468E+01 -.461E+02 -.457E+02 -.522E+01 0.494E+02 0.498E+02 0.531E+00 -.328E+01 -.416E+01 -.514E-03 -.107E-02 -.781E-03
0.776E+02 -.138E+02 0.777E+01 -.832E+02 0.133E+02 -.842E+01 0.564E+01 0.477E+00 0.656E+00 -.997E-03 0.452E-04 -.167E-03
0.534E+01 -.555E+02 -.553E+02 -.437E+01 0.585E+02 0.599E+02 -.976E+00 -.301E+01 -.460E+01 -.796E-03 0.642E-03 0.208E-03
-.222E+01 -.541E+02 0.518E+02 0.431E+01 0.568E+02 -.562E+02 -.208E+01 -.274E+01 0.444E+01 -.635E-03 0.465E-03 -.585E-03
-.156E+03 0.121E+03 0.543E+02 0.181E+03 -.129E+03 -.742E+02 -.257E+02 0.806E+01 0.199E+02 0.124E-02 -.531E-02 0.314E-03
0.129E+03 0.164E+03 -.141E+02 -.152E+03 -.200E+03 0.174E+02 0.227E+02 0.355E+02 -.336E+01 0.146E-02 0.993E-03 -.222E-03
0.140E+03 0.548E+02 -.233E+02 -.157E+03 -.831E+02 0.236E+02 0.169E+02 0.283E+02 -.410E+00 -.796E-02 -.297E-02 -.352E-02
-----------------------------------------------------------------------------------------------
-.190E+02 -.585E+02 -.176E+02 -.568E-13 0.142E-12 -.711E-13 0.190E+02 0.585E+02 0.176E+02 -.116E-01 -.278E-01 -.134E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75430 10.21682 10.71368 -0.010403 0.009262 0.001301
6.80997 10.95889 9.36172 0.033605 0.017242 0.030948
7.54692 12.06549 9.53683 -0.064678 -0.030950 0.027375
5.02325 7.63133 11.27714 0.019800 0.029677 -0.000295
24.52198 10.16895 9.68929 0.008134 -0.034536 0.039762
3.60606 11.92829 10.49545 -0.007516 0.040766 0.026911
6.80713 10.46609 8.38120 -0.000769 -0.021615 -0.029752
8.13072 12.50841 8.72620 0.032936 0.004829 -0.025382
7.59654 12.57699 10.50306 0.006142 0.005199 -0.005849
5.60722 6.71652 11.45491 -0.006774 0.041802 -0.016304
4.65593 8.01902 12.24167 0.008867 -0.029266 -0.021293
4.15927 7.39422 10.63738 0.007865 0.009852 0.010239
25.59909 9.85698 9.70634 0.007911 -0.003287 -0.007690
24.38980 10.71340 8.72868 -0.006328 0.015794 -0.030012
24.41586 10.86125 10.55495 -0.009837 0.012921 0.005009
2.51859 11.83247 10.36936 0.019742 -0.011010 0.008449
3.80796 12.51741 11.40636 -0.009387 -0.029197 -0.025959
4.02221 12.46053 9.62451 0.005485 0.009055 0.007417
5.87280 8.58008 10.61620 -0.021877 -0.027224 0.024853
23.77974 9.03388 9.79600 0.004545 0.001006 -0.004918
4.14816 10.60911 10.60003 -0.017461 -0.010319 -0.014810
-----------------------------------------------------------------------------------
total drift: -0.018021 -0.010592 -0.003766
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7402523068 eV
energy without entropy= -111.7214527809 energy(sigma->0) = -111.73398580
d Force = 0.3761563E-03[-0.247E-03, 0.999E-03] d Energy = 0.3602964E-03 0.159E-04
d Force = 0.1179519E+01[ 0.118E+01, 0.118E+01] d Ewald = 0.1179521E+01-0.230E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000360 1 .order -0.000376 -0.000999 0.000247
(g-gl).g = 0.157E-02 g.g = 0.169E-02 gl.gl = 0.189E-02
g(Force) = 0.169E-02 g(Stress)= 0.000E+00 ortho =-0.116E-04
gamma = 0.83235
trial = 0.59497
opt step = 0.47704 (harmonic = 0.47704) maximal distance =0.00289282
next E = -111.740293 (d E = -0.00040)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1811952E-05 (-0.1073843E-02)
number of electron 54.0000027 magnetization 1.7421369
augmentation part 2.3908071 magnetization 0.1772458
free energy = -0.111740250768E+03 energy without entropy= -0.111721115812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3869347E-04 (-0.2860906E-04)
number of electron 54.0000027 magnetization 1.7422825
augmentation part 2.3902178 magnetization 0.1697803
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2988
0.2988
free energy = -0.111740289462E+03 energy without entropy= -0.111722181470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1337340E-04 (-0.2320407E-05)
number of electron 54.0000027 magnetization 1.7423582
augmentation part 2.3906354 magnetization 0.1736660
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5774
0.7225 0.4323
free energy = -0.111740302835E+03 energy without entropy= -0.111721594585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1016395E-04 (-0.1143344E-05)
number of electron 54.0000027 magnetization 1.7422347
augmentation part 2.3910892 magnetization 0.1798040
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5547
0.8169 0.4236 0.4236
free energy = -0.111740312999E+03 energy without entropy= -0.111720877409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4487653E-05 (-0.6894494E-06)
number of electron 54.0000027 magnetization 1.7422347
augmentation part 2.3910892 magnetization 0.1798040
free energy = -0.111740308511E+03 energy without entropy= -0.111721662699E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3564 2 -59.1320 3 -59.4057 4 -60.0146 5 -59.2656
6 -60.0917 7 -42.5503 8 -42.5658 9 -42.5568 10 -42.2496
11 -42.3203 12 -42.2273 13 -42.1661 14 -41.4716 15 -41.5040
16 -42.3493 17 -42.3548 18 -42.3402 19 -81.0619 20 -79.6928
21 -81.0933
E-fermi : -4.5618 XC(G=0): -0.2867 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9262 1.00000
2 -25.4656 1.00000
3 -24.4502 1.00000
4 -19.3900 1.00000
5 -17.5299 1.00000
6 -17.1548 1.00000
7 -15.7202 1.00000
8 -14.7444 1.00000
9 -13.3690 1.00000
10 -12.2450 1.00000
11 -11.9460 1.00000
12 -11.4288 1.00000
13 -11.3448 1.00000
14 -11.1623 1.00000
15 -10.9294 1.00000
16 -10.7294 1.00000
17 -10.4049 1.00000
18 -10.3594 1.00000
19 -9.5438 1.00000
20 -9.0551 1.00000
21 -8.1832 1.00000
22 -7.8853 1.00000
23 -7.8122 1.00000
24 -7.3829 1.00000
25 -7.2603 1.00000
26 -6.4520 1.00000
27 -5.3934 1.00000
28 -4.6625 0.87209
29 -2.1212 -0.00000
30 -0.7241 -0.00000
31 -0.5939 -0.00000
32 -0.3386 -0.00000
33 -0.2395 -0.00000
34 -0.1196 -0.00000
35 -0.0860 -0.00000
36 0.1272 -0.00000
37 0.1536 -0.00000
38 0.2048 -0.00000
39 0.2590 -0.00000
40 0.2915 -0.00000
41 0.3283 -0.00000
42 0.3519 -0.00000
43 0.4126 -0.00000
44 0.4528 -0.00000
45 0.4591 -0.00000
46 0.5074 -0.00000
47 0.5438 -0.00000
48 0.5562 -0.00000
49 0.5731 -0.00000
50 0.6008 -0.00000
51 0.6214 -0.00000
52 0.6407 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8343 1.00000
2 -25.3753 1.00000
3 -23.5562 1.00000
4 -19.3487 1.00000
5 -17.5003 1.00000
6 -17.1343 1.00000
7 -15.3939 1.00000
8 -14.6736 1.00000
9 -13.2662 1.00000
10 -12.1955 1.00000
11 -11.8798 1.00000
12 -11.3771 1.00000
13 -11.3099 1.00000
14 -11.1251 1.00000
15 -10.9143 1.00000
16 -10.3532 1.00000
17 -10.2646 1.00000
18 -10.0794 1.00000
19 -9.1127 1.00000
20 -8.8731 1.00000
21 -8.0016 1.00000
22 -7.7954 1.00000
23 -7.7253 1.00000
24 -7.3398 1.00000
25 -7.1639 1.00000
26 -4.9885 1.00507
27 -4.4592 0.12284
28 -3.1510 -0.00000
29 -2.0551 -0.00000
30 -0.6215 -0.00000
31 -0.4810 -0.00000
32 -0.2714 -0.00000
33 -0.1505 -0.00000
34 -0.0671 -0.00000
35 0.0868 -0.00000
36 0.1684 -0.00000
37 0.2130 -0.00000
38 0.2772 -0.00000
39 0.3061 -0.00000
40 0.3498 -0.00000
41 0.3804 -0.00000
42 0.4046 -0.00000
43 0.4679 -0.00000
44 0.4870 -0.00000
45 0.5006 -0.00000
46 0.5484 -0.00000
47 0.5823 -0.00000
48 0.5895 -0.00000
49 0.5983 -0.00000
50 0.6374 -0.00000
51 0.6478 -0.00000
52 0.6814 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.438 -0.003 0.015 -0.003 -0.006 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.376 -0.000 0.005 8.163
-0.004 -0.006 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
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total augmentation occupancy for first ion, spin component: 1
9.165 -4.574 -1.638 -1.534 -1.691 0.643 0.490 0.669
-4.574 2.581 1.152 0.947 1.189 -0.409 -0.247 -0.426
-1.638 1.152 5.114 -0.435 -0.451 -1.625 0.140 0.216
-1.534 0.947 -0.435 2.592 -0.529 0.139 -0.584 0.174
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0.643 -0.409 -1.625 0.139 0.216 0.543 -0.038 -0.089
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total augmentation occupancy for first ion, spin component: 2
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0.015 0.065 0.153 0.151 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.151 0.559 0.141 -0.005 -0.050 -0.004
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.74879 1777.08267 191.91524 204.55436 -342.49977 -318.60425
Hartree 1715.96401 2179.80546 1045.69575 105.40442 -275.37391 -229.26164
E(xc) -214.40852 -213.34503 -214.32566 0.75994 -0.01254 -0.31048
Local -3351.43225 -4496.72480 -1830.30896 -302.56488 615.20838 541.35341
n-local -86.13316 -84.16235 -95.21422 -1.84247 -3.03720 -1.69029
augment 13.17589 12.10226 16.47569 0.25343 0.61338 0.38387
Kinetic 848.87479 821.28021 881.37779 -6.50497 5.04403 8.03106
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2663095 -3.0174372 -3.4402150 0.0598443 -0.0576233 -0.0983152
in kB -0.4361006 -0.4028725 -0.4593195 0.0079901 -0.0076936 -0.0131265
external PRESSURE = -0.4327642 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.995E+02 -.570E+02 -.810E+02 0.100E+03 0.578E+02 0.791E+02 -.643E+00 -.785E+00 0.190E+01 0.291E-04 -.208E-02 -.353E-02
-.447E+02 0.294E+02 0.781E+02 0.432E+02 -.311E+02 -.771E+02 0.157E+01 0.171E+01 -.104E+01 0.564E-02 -.120E-03 -.907E-02
-.126E+03 -.128E+03 0.156E+02 0.126E+03 0.128E+03 -.156E+02 -.725E+00 -.555E+00 -.149E-01 0.674E-02 0.292E-02 -.600E-02
0.679E+02 0.168E+03 -.800E+02 -.720E+02 -.173E+03 0.830E+02 0.414E+01 0.503E+01 -.303E+01 -.205E-02 -.911E-02 0.699E-03
-.509E+02 -.112E+03 0.118E+02 0.520E+02 0.116E+03 -.123E+02 -.112E+01 -.425E+01 0.477E+00 -.845E-02 -.135E-01 0.476E-02
0.113E+03 -.163E+03 0.218E+01 -.116E+03 0.169E+03 -.279E+01 0.301E+01 -.639E+01 0.623E+00 -.763E-02 0.629E-02 -.171E-02
-.126E+02 0.248E+02 0.706E+02 0.126E+02 -.273E+02 -.756E+02 0.377E-02 0.251E+01 0.497E+01 0.939E-03 -.517E-03 -.115E-02
-.457E+02 -.365E+02 0.457E+02 0.487E+02 0.388E+02 -.500E+02 -.306E+01 -.231E+01 0.425E+01 0.774E-03 -.770E-04 -.536E-03
-.242E+02 -.452E+02 -.481E+02 0.245E+02 0.478E+02 0.532E+02 -.284E+00 -.266E+01 -.504E+01 0.116E-02 0.125E-02 -.561E-03
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0.278E+02 0.573E+01 -.707E+02 -.297E+02 -.385E+01 0.756E+02 0.191E+01 -.191E+01 -.492E+01 -.674E-03 -.190E-02 0.107E-02
0.580E+02 0.414E+02 0.285E+02 -.624E+02 -.426E+02 -.318E+02 0.445E+01 0.123E+01 0.327E+01 -.534E-03 -.146E-02 -.333E-03
-.596E+02 0.750E+01 0.428E+00 0.645E+02 -.893E+01 -.352E+00 -.488E+01 0.142E+01 -.808E-01 -.284E-02 -.101E-02 -.170E-04
0.589E+01 -.381E+02 0.530E+02 -.656E+01 0.407E+02 -.576E+02 0.663E+00 -.259E+01 0.463E+01 -.342E-03 -.244E-02 0.234E-02
0.468E+01 -.461E+02 -.457E+02 -.522E+01 0.494E+02 0.498E+02 0.531E+00 -.328E+01 -.415E+01 -.106E-02 -.254E-02 -.121E-02
0.776E+02 -.138E+02 0.777E+01 -.832E+02 0.133E+02 -.842E+01 0.565E+01 0.480E+00 0.657E+00 -.156E-02 0.109E-02 -.191E-03
0.533E+01 -.555E+02 -.553E+02 -.436E+01 0.585E+02 0.599E+02 -.978E+00 -.302E+01 -.461E+01 -.168E-02 0.148E-02 0.271E-03
-.222E+01 -.540E+02 0.518E+02 0.431E+01 0.568E+02 -.562E+02 -.208E+01 -.274E+01 0.444E+01 -.147E-02 0.148E-02 -.382E-03
-.156E+03 0.121E+03 0.545E+02 0.182E+03 -.129E+03 -.744E+02 -.257E+02 0.806E+01 0.200E+02 0.254E-02 0.395E-03 0.499E-02
0.129E+03 0.164E+03 -.141E+02 -.152E+03 -.200E+03 0.175E+02 0.227E+02 0.355E+02 -.336E+01 0.110E-02 -.187E-02 -.217E-03
0.140E+03 0.548E+02 -.233E+02 -.157E+03 -.830E+02 0.237E+02 0.169E+02 0.282E+02 -.416E+00 -.156E-01 0.931E-02 -.803E-02
-----------------------------------------------------------------------------------------------
-.190E+02 -.585E+02 -.176E+02 -.853E-13 -.114E-12 0.355E-13 0.190E+02 0.585E+02 0.176E+02 -.249E-01 -.138E-01 -.190E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75465 10.21652 10.71353 -0.014128 -0.000020 0.006943
6.80981 10.95901 9.36194 0.031817 0.011870 0.017534
7.54643 12.06566 9.53714 -0.049553 -0.021021 0.016878
5.02321 7.63166 11.27713 0.010785 0.021044 -0.000271
24.52203 10.16875 9.68932 0.003623 -0.015060 0.025348
3.60636 11.92824 10.49551 0.000068 0.024438 0.014374
6.80660 10.46685 8.38083 -0.000141 -0.019098 -0.022422
8.13059 12.50876 8.72622 0.023252 -0.000139 -0.014147
7.59659 12.57688 10.50349 0.005573 0.005429 -0.005488
5.60683 6.71675 11.45546 -0.006738 0.040900 -0.016060
4.65581 8.01974 12.24142 0.008998 -0.027073 -0.019499
4.15897 7.39424 10.63756 0.010798 0.010445 0.012509
25.59885 9.85690 9.70642 0.016824 -0.005088 -0.005058
24.38977 10.71362 8.72863 -0.005438 0.014206 -0.024955
24.41592 10.86133 10.55488 -0.007764 0.009664 0.006009
2.51914 11.83195 10.36946 0.013670 -0.009145 0.007538
3.80834 12.51715 11.40601 -0.006853 -0.022390 -0.016548
4.02268 12.45982 9.62417 0.003642 0.009844 0.010192
5.87276 8.57942 10.61553 -0.016924 -0.013303 0.022148
23.77979 9.03421 9.79607 -0.003316 -0.011514 -0.000749
4.14840 10.60863 10.60024 -0.018195 -0.003991 -0.014275
-----------------------------------------------------------------------------------
total drift: -0.018429 -0.013198 -0.002130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7403085113 eV
energy without entropy= -111.7216626989 energy(sigma->0) = -111.73409324
d Force = 0.2625645E-04[ 0.354E-05, 0.490E-04] d Energy = 0.5620458E-04-0.299E-04
d Force =-0.2343280E+00[-0.234E+00,-0.234E+00] d Ewald =-0.2343280E+00 0.178E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1168618E-03 (-0.7948586E-02)
number of electron 54.0000024 magnetization 1.7426182
augmentation part 2.3905658 magnetization 0.1707339
free energy = -0.111740429861E+03 energy without entropy= -0.111722154794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1185435E-03 (-0.2100560E-03)
number of electron 54.0000024 magnetization 1.7421632
augmentation part 2.3924719 magnetization 0.1946209
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2535
0.2535
free energy = -0.111740548404E+03 energy without entropy= -0.111719173108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6714222E-04 (-0.1802996E-04)
number of electron 54.0000024 magnetization 1.7419193
augmentation part 2.3911238 magnetization 0.1809453
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5136
0.6368 0.3904
free energy = -0.111740481262E+03 energy without entropy= -0.111721011203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2270434E-04 (-0.9303532E-05)
number of electron 54.0000024 magnetization 1.7421715
augmentation part 2.3899843 magnetization 0.1654368
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4914
0.6541 0.4100 0.4100
free energy = -0.111740503966E+03 energy without entropy= -0.111722866861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8048944E-05 (-0.4856094E-05)
number of electron 54.0000024 magnetization 1.7421715
augmentation part 2.3899843 magnetization 0.1654368
free energy = -0.111740512015E+03 energy without entropy= -0.111721041325E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3571 2 -59.1318 3 -59.4019 4 -60.0136 5 -59.2661
6 -60.0922 7 -42.5442 8 -42.5560 9 -42.5544 10 -42.2572
11 -42.3256 12 -42.2312 13 -42.1574 14 -41.4641 15 -41.5055
16 -42.3487 17 -42.3596 18 -42.3420 19 -81.0644 20 -79.6931
21 -81.0948
E-fermi : -4.5617 XC(G=0): -0.2876 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9307 1.00000
2 -25.4712 1.00000
3 -24.4404 1.00000
4 -19.3958 1.00000
5 -17.5342 1.00000
6 -17.1586 1.00000
7 -15.7174 1.00000
8 -14.7377 1.00000
9 -13.3720 1.00000
10 -12.2505 1.00000
11 -11.9435 1.00000
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14 -11.1665 1.00000
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16 -10.7218 1.00000
17 -10.4109 1.00000
18 -10.3548 1.00000
19 -9.5415 1.00000
20 -9.0481 1.00000
21 -8.1833 1.00000
22 -7.8848 1.00000
23 -7.8105 1.00000
24 -7.3867 1.00000
25 -7.2617 1.00000
26 -6.4540 1.00000
27 -5.3953 1.00000
28 -4.6610 0.86832
29 -2.1109 -0.00000
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31 -0.5943 -0.00000
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33 -0.2416 -0.00000
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48 0.5554 -0.00000
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50 0.5975 -0.00000
51 0.6199 -0.00000
52 0.6371 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8389 1.00000
2 -25.3809 1.00000
3 -23.5453 1.00000
4 -19.3545 1.00000
5 -17.5046 1.00000
6 -17.1381 1.00000
7 -15.3916 1.00000
8 -14.6667 1.00000
9 -13.2695 1.00000
10 -12.2009 1.00000
11 -11.8771 1.00000
12 -11.3799 1.00000
13 -11.3125 1.00000
14 -11.1295 1.00000
15 -10.9181 1.00000
16 -10.3590 1.00000
17 -10.2599 1.00000
18 -10.0725 1.00000
19 -9.1105 1.00000
20 -8.8654 1.00000
21 -8.0020 1.00000
22 -7.7959 1.00000
23 -7.7228 1.00000
24 -7.3433 1.00000
25 -7.1654 1.00000
26 -4.9898 1.00495
27 -4.4605 0.12673
28 -3.1499 -0.00000
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31 -0.4801 -0.00000
32 -0.2710 -0.00000
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34 -0.0622 -0.00000
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48 0.5885 -0.00000
49 0.5971 -0.00000
50 0.6378 -0.00000
51 0.6428 -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
19.733 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.438 -0.003 0.015 -0.003 -0.006 0.027 -0.005
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0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
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0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.017 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.70505 1777.61528 191.22328 204.30158 -342.18714 -318.12841
Hartree 1716.15536 2179.63735 1045.25305 105.25431 -275.26055 -229.11408
E(xc) -214.41082 -213.34609 -214.32845 0.75993 -0.01075 -0.31087
Local -3351.62495 -4496.96634 -1829.15626 -302.10008 614.76483 540.94222
n-local -86.17804 -84.19000 -95.26009 -1.82858 -3.05920 -1.64333
augment 13.18463 12.10493 16.48273 0.24792 0.62065 0.36439
Kinetic 848.97308 821.27661 881.43311 -6.55608 5.08072 7.84182
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2515448 -2.9241190 -3.4084801 0.0790011 -0.0514267 -0.0482485
in kB -0.4341293 -0.3904131 -0.4550825 0.0105478 -0.0068662 -0.0064419
external PRESSURE = -0.4265416 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.994E+02 -.572E+02 -.810E+02 0.100E+03 0.579E+02 0.790E+02 -.617E+00 -.735E+00 0.190E+01 0.872E-03 0.906E-03 0.591E-02
-.446E+02 0.298E+02 0.781E+02 0.430E+02 -.315E+02 -.771E+02 0.153E+01 0.168E+01 -.103E+01 -.202E-01 -.101E-01 0.154E-01
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0.679E+02 0.168E+03 -.799E+02 -.720E+02 -.174E+03 0.829E+02 0.414E+01 0.505E+01 -.303E+01 0.426E-02 0.192E-01 -.514E-02
-.508E+02 -.112E+03 0.118E+02 0.519E+02 0.116E+03 -.122E+02 -.111E+01 -.425E+01 0.451E+00 0.191E-01 0.343E-01 -.186E-01
0.113E+03 -.163E+03 0.213E+01 -.116E+03 0.169E+03 -.273E+01 0.300E+01 -.640E+01 0.615E+00 0.183E-01 -.174E-01 0.301E-03
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-.457E+02 -.364E+02 0.457E+02 0.487E+02 0.387E+02 -.500E+02 -.305E+01 -.231E+01 0.424E+01 -.232E-02 -.437E-03 0.258E-02
-.242E+02 -.452E+02 -.481E+02 0.245E+02 0.479E+02 0.531E+02 -.287E+00 -.267E+01 -.504E+01 -.197E-02 -.289E-02 0.877E-03
-.277E+02 0.733E+02 -.194E+02 0.307E+02 -.780E+02 0.203E+02 -.301E+01 0.475E+01 -.923E+00 0.391E-03 0.178E-02 0.209E-03
0.278E+02 0.581E+01 -.707E+02 -.297E+02 -.393E+01 0.756E+02 0.192E+01 -.190E+01 -.493E+01 0.121E-02 0.463E-02 -.179E-02
0.580E+02 0.414E+02 0.286E+02 -.624E+02 -.426E+02 -.319E+02 0.445E+01 0.123E+01 0.327E+01 0.117E-02 0.267E-02 -.163E-04
-.595E+02 0.747E+01 0.462E+00 0.644E+02 -.889E+01 -.393E+00 -.487E+01 0.142E+01 -.765E-01 0.584E-02 0.302E-02 -.146E-03
0.589E+01 -.381E+02 0.529E+02 -.656E+01 0.406E+02 -.576E+02 0.661E+00 -.258E+01 0.462E+01 0.819E-03 0.508E-02 -.413E-02
0.470E+01 -.461E+02 -.456E+02 -.524E+01 0.494E+02 0.498E+02 0.533E+00 -.328E+01 -.416E+01 0.275E-02 0.607E-02 0.199E-02
0.776E+02 -.138E+02 0.778E+01 -.832E+02 0.133E+02 -.843E+01 0.564E+01 0.479E+00 0.658E+00 0.295E-02 -.278E-02 0.733E-04
0.533E+01 -.555E+02 -.554E+02 -.436E+01 0.585E+02 0.600E+02 -.978E+00 -.302E+01 -.462E+01 0.422E-02 -.279E-02 0.401E-03
-.224E+01 -.541E+02 0.518E+02 0.432E+01 0.569E+02 -.562E+02 -.208E+01 -.274E+01 0.444E+01 0.355E-02 -.393E-02 0.296E-03
-.156E+03 0.120E+03 0.541E+02 0.182E+03 -.129E+03 -.740E+02 -.258E+02 0.803E+01 0.199E+02 0.647E-02 0.393E-02 -.298E-01
0.129E+03 0.164E+03 -.140E+02 -.152E+03 -.200E+03 0.173E+02 0.227E+02 0.355E+02 -.332E+01 -.174E-02 0.121E-01 0.130E-02
0.140E+03 0.549E+02 -.230E+02 -.157E+03 -.832E+02 0.233E+02 0.169E+02 0.283E+02 -.365E+00 0.467E-01 -.234E-01 0.251E-01
-----------------------------------------------------------------------------------------------
-.191E+02 -.585E+02 -.176E+02 0.284E-13 -.426E-13 -.320E-13 0.190E+02 0.585E+02 0.175E+02 0.822E-01 0.308E-01 0.817E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75345 10.21721 10.71406 -0.004804 0.013756 -0.013926
6.81106 10.95905 9.36191 -0.030644 -0.077457 0.008625
7.54620 12.06468 9.53687 0.017942 0.060070 -0.001293
5.02361 7.63146 11.27715 0.011785 0.023418 -0.008995
24.52202 10.16879 9.68996 0.011806 -0.045058 0.011281
3.60568 11.92903 10.49577 -0.019572 0.026939 0.008594
6.80782 10.46458 8.38107 0.001090 -0.005982 -0.000954
8.13154 12.50794 8.72579 0.010426 -0.011731 0.001899
7.59663 12.57729 10.50235 0.001116 0.004678 0.000481
5.60754 6.71734 11.45374 0.004927 0.019755 -0.011619
4.65634 8.01732 12.24147 -0.000552 -0.019382 0.001951
4.15996 7.39448 10.63749 -0.002106 0.007275 0.003176
25.59987 9.85693 9.70610 -0.012494 0.001923 -0.007769
24.38968 10.71350 8.72806 -0.002799 0.000404 0.000382
24.41557 10.86140 10.55521 -0.011546 0.008944 0.003288
2.51826 11.83289 10.36944 0.019005 -0.007810 0.008512
3.80728 12.51713 11.40637 -0.004905 -0.016707 -0.004708
4.02169 12.46174 9.62523 0.007183 0.010848 0.003670
5.87238 8.58057 10.61768 -0.007262 -0.005918 0.013740
23.77959 9.03312 9.79589 0.020730 0.025977 -0.004223
4.14735 10.60963 10.59935 -0.009327 -0.013943 -0.012112
-----------------------------------------------------------------------------------
total drift: -0.014120 -0.007651 -0.006084
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7405120154 eV
energy without entropy= -111.7210413252 energy(sigma->0) = -111.73402179
d Force = 0.2543638E-03[ 0.544E-04, 0.454E-03] d Energy = 0.2035040E-03 0.509E-04
d Force = 0.2031100E+00[ 0.204E+00, 0.202E+00] d Ewald = 0.2031098E+00 0.249E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000204 1 .order -0.000254 -0.000454 -0.000054
(g-gl).g = 0.807E-03 g.g = 0.809E-03 gl.gl = 0.169E-02
g(Force) = 0.809E-03 g(Stress)= 0.000E+00 ortho =-0.301E-04
gamma = 0.47772
trial = 0.57138
opt step = 0.64917 (harmonic = 0.64917) maximal distance =0.00243762
next E = -111.740567 (d E = -0.00026)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3777251E-04 (-0.1466829E-03)
number of electron 54.0000023 magnetization 1.7419897
augmentation part 2.3909656 magnetization 0.1763736
free energy = -0.111740541739E+03 energy without entropy= -0.111721521511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.2128415E-05 (-0.1031849E-04)
number of electron 54.0000023 magnetization 1.7420018
augmentation part 2.3907950 magnetization 0.1746953
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4615
0.4615
free energy = -0.111740539611E+03 energy without entropy= -0.111721731526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1616308E-04 (-0.1110469E-05)
number of electron 54.0000023 magnetization 1.7419267
augmentation part 2.3908783 magnetization 0.1752602
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
1.8837 0.4872
free energy = -0.111740523447E+03 energy without entropy= -0.111721612714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.8276983E-05 (-0.8366233E-05)
number of electron 54.0000023 magnetization 1.7419267
augmentation part 2.3908783 magnetization 0.1752602
free energy = -0.111740515170E+03 energy without entropy= -0.111721506664E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3586 2 -59.1319 3 -59.4018 4 -60.0132 5 -59.2662
6 -60.0917 7 -42.5436 8 -42.5549 9 -42.5555 10 -42.2576
11 -42.3272 12 -42.2326 13 -42.1558 14 -41.4716 15 -41.4967
16 -42.3474 17 -42.3590 18 -42.3422 19 -81.0664 20 -79.6896
21 -81.0961
E-fermi : -4.5615 XC(G=0): -0.2838 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9323 1.00000
2 -25.4729 1.00000
3 -24.4364 1.00000
4 -19.3965 1.00000
5 -17.5352 1.00000
6 -17.1594 1.00000
7 -15.7161 1.00000
8 -14.7376 1.00000
9 -13.3729 1.00000
10 -12.2519 1.00000
11 -11.9438 1.00000
12 -11.4329 1.00000
13 -11.3476 1.00000
14 -11.1676 1.00000
15 -10.9342 1.00000
16 -10.7193 1.00000
17 -10.4120 1.00000
18 -10.3533 1.00000
19 -9.5386 1.00000
20 -9.0478 1.00000
21 -8.1843 1.00000
22 -7.8858 1.00000
23 -7.8108 1.00000
24 -7.3878 1.00000
25 -7.2627 1.00000
26 -6.4511 1.00000
27 -5.3931 1.00000
28 -4.6615 0.87017
29 -2.1102 -0.00000
30 -0.7238 -0.00000
31 -0.5950 -0.00000
32 -0.3395 -0.00000
33 -0.2407 -0.00000
34 -0.1201 -0.00000
35 -0.0867 -0.00000
36 0.1268 -0.00000
37 0.1543 -0.00000
38 0.2043 -0.00000
39 0.2612 -0.00000
40 0.2934 -0.00000
41 0.3283 -0.00000
42 0.3496 -0.00000
43 0.4188 -0.00000
44 0.4550 -0.00000
45 0.4625 -0.00000
46 0.5113 -0.00000
47 0.5471 -0.00000
48 0.5581 -0.00000
49 0.5735 -0.00000
50 0.6004 -0.00000
51 0.6227 -0.00000
52 0.6410 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8406 1.00000
2 -25.3827 1.00000
3 -23.5421 1.00000
4 -19.3551 1.00000
5 -17.5056 1.00000
6 -17.1389 1.00000
7 -15.3906 1.00000
8 -14.6667 1.00000
9 -13.2705 1.00000
10 -12.2023 1.00000
11 -11.8774 1.00000
12 -11.3808 1.00000
13 -11.3131 1.00000
14 -11.1306 1.00000
15 -10.9191 1.00000
16 -10.3601 1.00000
17 -10.2585 1.00000
18 -10.0709 1.00000
19 -9.1080 1.00000
20 -8.8651 1.00000
21 -8.0034 1.00000
22 -7.7970 1.00000
23 -7.7230 1.00000
24 -7.3443 1.00000
25 -7.1666 1.00000
26 -4.9877 1.00511
27 -4.4595 0.12471
28 -3.1514 -0.00000
29 -2.0441 -0.00000
30 -0.6194 -0.00000
31 -0.4779 -0.00000
32 -0.2649 -0.00000
33 -0.1444 -0.00000
34 -0.0597 -0.00000
35 0.0908 -0.00000
36 0.1709 -0.00000
37 0.2183 -0.00000
38 0.2783 -0.00000
39 0.3082 -0.00000
40 0.3485 -0.00000
41 0.3851 -0.00000
42 0.4206 -0.00000
43 0.4723 -0.00000
44 0.4866 -0.00000
45 0.5029 -0.00000
46 0.5494 -0.00000
47 0.5867 -0.00000
48 0.5947 -0.00000
49 0.6035 -0.00000
50 0.6415 -0.00000
51 0.6440 -0.00000
52 0.6806 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.438 -0.003 0.015 -0.003 -0.006 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.376 -0.000 0.005 8.163
-0.004 -0.006 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.017 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.162 -4.573 -1.649 -1.528 -1.693 0.646 0.487 0.670
-4.573 2.582 1.159 0.944 1.190 -0.411 -0.246 -0.426
-1.649 1.159 5.117 -0.435 -0.455 -1.627 0.140 0.218
-1.528 0.944 -0.435 2.588 -0.523 0.140 -0.582 0.172
-1.693 1.190 -0.455 -0.523 4.944 0.217 0.173 -1.544
0.646 -0.411 -1.627 0.140 0.217 0.544 -0.038 -0.090
0.487 -0.246 0.140 -0.582 0.173 -0.038 0.155 -0.049
0.670 -0.426 0.218 0.172 -1.544 -0.090 -0.049 0.508
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.014 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.292 0.066 0.258 0.059 -0.002 -0.009 -0.003
0.014 0.066 0.153 0.152 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.152 0.559 0.141 -0.005 -0.050 -0.004
0.017 0.059 0.055 0.141 0.145 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.69888 1777.68774 191.12919 204.26709 -342.14451 -318.06354
Hartree 1716.09272 2179.71300 1045.28643 105.22694 -275.18636 -229.16984
E(xc) -214.41168 -213.34624 -214.32976 0.75977 -0.00929 -0.31340
Local -3351.53837 -4497.11360 -1829.15586 -302.04428 614.55008 541.08112
n-local -86.15792 -84.17973 -95.24682 -1.83141 -3.08224 -1.59857
augment 13.17735 12.10221 16.47960 0.24905 0.63280 0.34384
Kinetic 848.92530 821.26622 881.44227 -6.54608 5.19952 7.67589
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2695727 -2.9262545 -3.4507968 0.0810829 -0.0400081 -0.0444987
in kB -0.4365363 -0.3906982 -0.4607324 0.0108258 -0.0053417 -0.0059412
external PRESSURE = -0.4293223 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.994E+02 -.572E+02 -.809E+02 0.100E+03 0.580E+02 0.790E+02 -.623E+00 -.743E+00 0.187E+01 0.207E-03 -.145E-02 0.101E-02
-.446E+02 0.298E+02 0.781E+02 0.430E+02 -.316E+02 -.771E+02 0.153E+01 0.167E+01 -.104E+01 -.350E-02 -.313E-02 0.294E-02
-.126E+03 -.128E+03 0.156E+02 0.126E+03 0.128E+03 -.156E+02 -.692E+00 -.523E+00 -.270E-01 -.130E-02 -.883E-03 0.198E-02
0.679E+02 0.168E+03 -.798E+02 -.720E+02 -.174E+03 0.829E+02 0.414E+01 0.505E+01 -.303E+01 0.994E-03 0.354E-02 -.125E-02
-.508E+02 -.112E+03 0.118E+02 0.519E+02 0.116E+03 -.122E+02 -.111E+01 -.425E+01 0.438E+00 0.263E-02 0.300E-02 -.134E-01
0.113E+03 -.163E+03 0.212E+01 -.116E+03 0.169E+03 -.273E+01 0.300E+01 -.640E+01 0.613E+00 0.370E-02 -.425E-02 0.582E-04
-.127E+02 0.249E+02 0.705E+02 0.127E+02 -.274E+02 -.755E+02 0.441E-02 0.252E+01 0.495E+01 -.504E-03 0.254E-04 0.824E-03
-.457E+02 -.364E+02 0.457E+02 0.487E+02 0.387E+02 -.499E+02 -.305E+01 -.230E+01 0.424E+01 -.456E-03 -.201E-03 0.552E-03
-.242E+02 -.452E+02 -.481E+02 0.245E+02 0.479E+02 0.531E+02 -.287E+00 -.267E+01 -.504E+01 -.335E-03 -.698E-03 0.261E-03
-.277E+02 0.733E+02 -.194E+02 0.307E+02 -.780E+02 0.203E+02 -.301E+01 0.475E+01 -.922E+00 0.940E-05 0.387E-03 0.219E-04
0.278E+02 0.582E+01 -.707E+02 -.297E+02 -.394E+01 0.757E+02 0.192E+01 -.190E+01 -.494E+01 0.299E-03 0.913E-03 -.549E-03
0.580E+02 0.414E+02 0.286E+02 -.624E+02 -.426E+02 -.319E+02 0.445E+01 0.123E+01 0.328E+01 0.380E-03 0.449E-03 0.439E-04
-.595E+02 0.747E+01 0.462E+00 0.644E+02 -.889E+01 -.399E+00 -.487E+01 0.142E+01 -.768E-01 0.861E-03 0.401E-03 0.274E-03
0.590E+01 -.380E+02 0.529E+02 -.656E+01 0.406E+02 -.575E+02 0.661E+00 -.258E+01 0.462E+01 -.719E-03 0.839E-03 -.134E-02
0.470E+01 -.461E+02 -.456E+02 -.525E+01 0.494E+02 0.498E+02 0.533E+00 -.328E+01 -.416E+01 0.127E-02 0.843E-03 -.425E-03
0.776E+02 -.138E+02 0.778E+01 -.832E+02 0.133E+02 -.843E+01 0.564E+01 0.479E+00 0.658E+00 0.639E-03 -.734E-03 0.475E-04
0.534E+01 -.555E+02 -.554E+02 -.437E+01 0.585E+02 0.600E+02 -.977E+00 -.302E+01 -.462E+01 0.870E-03 -.581E-03 0.105E-03
-.224E+01 -.541E+02 0.518E+02 0.433E+01 0.569E+02 -.562E+02 -.208E+01 -.275E+01 0.444E+01 0.756E-03 -.930E-03 0.161E-04
-.156E+03 0.120E+03 0.540E+02 0.182E+03 -.128E+03 -.739E+02 -.258E+02 0.802E+01 0.199E+02 0.164E-02 -.177E-02 -.687E-02
0.129E+03 0.164E+03 -.140E+02 -.152E+03 -.200E+03 0.173E+02 0.227E+02 0.355E+02 -.331E+01 0.390E-04 0.241E-02 -.106E-02
0.140E+03 0.549E+02 -.229E+02 -.157E+03 -.832E+02 0.233E+02 0.169E+02 0.283E+02 -.359E+00 0.850E-02 -.697E-02 0.508E-02
-----------------------------------------------------------------------------------------------
-.190E+02 -.585E+02 -.175E+02 0.000E+00 0.000E+00 -.533E-13 0.190E+02 0.585E+02 0.175E+02 0.160E-01 -.879E-02 -.117E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75329 10.21730 10.71414 -0.000362 0.020252 -0.010924
6.81123 10.95906 9.36190 -0.043026 -0.092797 0.005791
7.54617 12.06454 9.53684 0.028135 0.073353 -0.003439
5.02367 7.63144 11.27715 0.011753 0.024626 -0.009818
24.52202 10.16880 9.69005 0.011112 -0.042667 0.022309
3.60559 11.92914 10.49581 -0.022103 0.026564 0.007050
6.80798 10.46427 8.38110 0.001607 -0.003316 0.002075
8.13167 12.50783 8.72573 0.008353 -0.013393 0.004917
7.59664 12.57735 10.50220 0.000506 0.004422 0.001044
5.60764 6.71742 11.45351 0.007022 0.016408 -0.010924
4.65641 8.01699 12.24148 -0.001648 -0.017915 0.005181
4.16010 7.39451 10.63748 -0.004021 0.006916 0.001741
25.60001 9.85694 9.70605 -0.015827 0.001383 -0.012918
24.38966 10.71348 8.72798 -0.000038 -0.004794 0.000907
24.41553 10.86141 10.55526 -0.012639 0.012291 0.001235
2.51814 11.83302 10.36943 0.020095 -0.007611 0.008552
3.80713 12.51713 11.40642 -0.004176 -0.015884 -0.002716
4.02155 12.46201 9.62538 0.007891 0.010848 0.002769
5.87233 8.58073 10.61797 -0.006291 -0.008708 0.009176
23.77956 9.03298 9.79587 0.022093 0.026806 -0.009010
4.14720 10.60977 10.59923 -0.008437 -0.016783 -0.012998
-----------------------------------------------------------------------------------
total drift: -0.016605 -0.008441 -0.006148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7405151704 eV
energy without entropy= -111.7215066645 energy(sigma->0) = -111.73417900
d Force = 0.3458175E-05[-0.494E-06, 0.741E-05] d Energy = 0.3155087E-05 0.303E-06
d Force = 0.2779459E-01[ 0.278E-01, 0.278E-01] d Ewald = 0.2779459E-01 0.732E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1313452E-03 (-0.2705314E-02)
number of electron 54.0000022 magnetization 1.7426294
augmentation part 2.3898924 magnetization 0.1619220
free energy = -0.111740654793E+03 energy without entropy= -0.111723587771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7066051E-04 (-0.1445428E-03)
number of electron 54.0000022 magnetization 1.7420079
augmentation part 2.3935604 magnetization 0.2013975
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2942
0.2942
free energy = -0.111740584132E+03 energy without entropy= -0.111718134399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6890255E-06 (-0.4191223E-04)
number of electron 54.0000022 magnetization 1.7416955
augmentation part 2.3919033 magnetization 0.1869157
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4293
0.4293 0.4293
free energy = -0.111740584821E+03 energy without entropy= -0.111720312259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6736872E-04 (-0.1069733E-04)
number of electron 54.0000022 magnetization 1.7418007
augmentation part 2.3904350 magnetization 0.1689556
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3487
0.3888 0.3888 0.2683
free energy = -0.111740652190E+03 energy without entropy= -0.111722560701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7491917E-04 (-0.1912162E-05)
number of electron 54.0000022 magnetization 1.7417931
augmentation part 2.3909922 magnetization 0.1753494
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3693
0.4689 0.3785 0.3785 0.2511
free energy = -0.111740727109E+03 energy without entropy= -0.111721836311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.7560064E-05 (-0.1155441E-06)
number of electron 54.0000022 magnetization 1.7417931
augmentation part 2.3909922 magnetization 0.1753494
free energy = -0.111740719549E+03 energy without entropy= -0.111721845788E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3587 2 -59.1321 3 -59.4015 4 -60.0122 5 -59.2673
6 -60.0917 7 -42.5436 8 -42.5557 9 -42.5586 10 -42.2602
11 -42.3296 12 -42.2333 13 -42.1552 14 -41.4650 15 -41.4935
16 -42.3508 17 -42.3647 18 -42.3430 19 -81.0677 20 -79.6908
21 -81.0961
E-fermi : -4.5615 XC(G=0): -0.2837 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9341 1.00000
2 -25.4754 1.00000
3 -24.4380 1.00000
4 -19.3918 1.00000
5 -17.5377 1.00000
6 -17.1615 1.00000
7 -15.7133 1.00000
8 -14.7393 1.00000
9 -13.3745 1.00000
10 -12.2546 1.00000
11 -11.9427 1.00000
12 -11.4339 1.00000
13 -11.3487 1.00000
14 -11.1698 1.00000
15 -10.9363 1.00000
16 -10.7190 1.00000
17 -10.4107 1.00000
18 -10.3500 1.00000
19 -9.5396 1.00000
20 -9.0498 1.00000
21 -8.1849 1.00000
22 -7.8848 1.00000
23 -7.8111 1.00000
24 -7.3854 1.00000
25 -7.2633 1.00000
26 -6.4526 1.00000
27 -5.3928 1.00000
28 -4.6618 0.87086
29 -2.1130 -0.00000
30 -0.7236 -0.00000
31 -0.5946 -0.00000
32 -0.3389 -0.00000
33 -0.2389 -0.00000
34 -0.1198 -0.00000
35 -0.0862 -0.00000
36 0.1227 -0.00000
37 0.1512 -0.00000
38 0.2023 -0.00000
39 0.2602 -0.00000
40 0.2939 -0.00000
41 0.3219 -0.00000
42 0.3515 -0.00000
43 0.4110 -0.00000
44 0.4570 -0.00000
45 0.4587 -0.00000
46 0.5074 -0.00000
47 0.5433 -0.00000
48 0.5549 -0.00000
49 0.5701 -0.00000
50 0.5977 -0.00000
51 0.6170 -0.00000
52 0.6368 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8424 1.00000
2 -25.3851 1.00000
3 -23.5431 1.00000
4 -19.3504 1.00000
5 -17.5081 1.00000
6 -17.1410 1.00000
7 -15.3876 1.00000
8 -14.6683 1.00000
9 -13.2722 1.00000
10 -12.2051 1.00000
11 -11.8762 1.00000
12 -11.3813 1.00000
13 -11.3148 1.00000
14 -11.1329 1.00000
15 -10.9212 1.00000
16 -10.3589 1.00000
17 -10.2551 1.00000
18 -10.0700 1.00000
19 -9.1089 1.00000
20 -8.8671 1.00000
21 -8.0032 1.00000
22 -7.7961 1.00000
23 -7.7232 1.00000
24 -7.3421 1.00000
25 -7.1672 1.00000
26 -4.9878 1.00511
27 -4.4593 0.12403
28 -3.1512 -0.00000
29 -2.0471 -0.00000
30 -0.6202 -0.00000
31 -0.4790 -0.00000
32 -0.2667 -0.00000
33 -0.1475 -0.00000
34 -0.0614 -0.00000
35 0.0934 -0.00000
36 0.1757 -0.00000
37 0.2199 -0.00000
38 0.2824 -0.00000
39 0.3102 -0.00000
40 0.3562 -0.00000
41 0.3881 -0.00000
42 0.4200 -0.00000
43 0.4725 -0.00000
44 0.4895 -0.00000
45 0.5086 -0.00000
46 0.5548 -0.00000
47 0.5875 -0.00000
48 0.5989 -0.00000
49 0.6058 -0.00000
50 0.6437 -0.00000
51 0.6522 -0.00000
52 0.6850 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.540 38.438 -0.003 0.015 -0.003 -0.006 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.006 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.017 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.162 -4.573 -1.651 -1.527 -1.691 0.647 0.487 0.669
-4.573 2.582 1.160 0.944 1.189 -0.411 -0.246 -0.426
-1.651 1.160 5.116 -0.436 -0.456 -1.626 0.141 0.218
-1.527 0.944 -0.436 2.588 -0.523 0.140 -0.582 0.172
-1.691 1.189 -0.456 -0.523 4.945 0.218 0.172 -1.544
0.647 -0.411 -1.626 0.140 0.218 0.543 -0.038 -0.090
0.487 -0.246 0.141 -0.582 0.172 -0.038 0.155 -0.049
0.669 -0.426 0.218 0.172 -1.544 -0.090 -0.049 0.508
total augmentation occupancy for first ion, spin component: 2
0.563 -0.357 0.014 -0.051 0.017 -0.012 -0.018 -0.010
-0.357 0.292 0.066 0.258 0.059 -0.002 -0.009 -0.003
0.014 0.066 0.154 0.153 0.056 -0.043 -0.002 -0.004
-0.051 0.258 0.153 0.558 0.141 -0.005 -0.050 -0.004
0.017 0.059 0.056 0.141 0.145 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.77420 1777.76632 190.86824 204.14878 -342.00927 -317.96248
Hartree 1716.11776 2179.72591 1045.16232 105.12202 -275.23631 -228.97624
E(xc) -214.41281 -213.34656 -214.33196 0.76008 -0.00839 -0.31450
Local -3351.63475 -4497.17606 -1828.80800 -301.83632 614.58093 540.66285
n-local -86.15728 -84.18090 -95.25058 -1.83880 -3.06173 -1.62221
augment 13.17766 12.10083 16.48253 0.25037 0.62498 0.35230
Kinetic 848.91936 821.22412 881.49109 -6.54071 5.10674 7.76982
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2717105 -2.9421978 -3.4422173 0.0654184 -0.0030488 -0.0904495
in kB -0.4368217 -0.3928269 -0.4595869 0.0087343 -0.0004071 -0.0120763
external PRESSURE = -0.4297452 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.993E+02 -.573E+02 -.809E+02 0.999E+02 0.580E+02 0.790E+02 -.626E+00 -.746E+00 0.186E+01 -.109E-02 -.243E-03 -.121E-02
-.447E+02 0.298E+02 0.781E+02 0.431E+02 -.316E+02 -.771E+02 0.153E+01 0.169E+01 -.104E+01 -.899E-03 0.882E-02 -.117E-02
-.126E+03 -.128E+03 0.157E+02 0.126E+03 0.128E+03 -.157E+02 -.693E+00 -.540E+00 -.324E-01 -.458E-02 -.185E-02 0.120E-03
0.680E+02 0.169E+03 -.798E+02 -.721E+02 -.174E+03 0.828E+02 0.414E+01 0.505E+01 -.302E+01 -.305E-02 0.175E-02 -.131E-02
-.508E+02 -.112E+03 0.116E+02 0.519E+02 0.116E+03 -.121E+02 -.111E+01 -.425E+01 0.412E+00 -.279E-02 -.216E-03 0.865E-02
0.113E+03 -.163E+03 0.208E+01 -.116E+03 0.169E+03 -.269E+01 0.301E+01 -.640E+01 0.604E+00 0.452E-02 -.392E-02 -.331E-02
-.127E+02 0.249E+02 0.705E+02 0.127E+02 -.275E+02 -.755E+02 0.260E-02 0.252E+01 0.495E+01 -.802E-03 0.141E-02 -.301E-03
-.457E+02 -.364E+02 0.457E+02 0.488E+02 0.387E+02 -.499E+02 -.306E+01 -.230E+01 0.424E+01 -.727E-03 0.381E-03 0.474E-03
-.242E+02 -.452E+02 -.481E+02 0.245E+02 0.479E+02 0.531E+02 -.288E+00 -.268E+01 -.504E+01 -.324E-04 -.303E-03 0.210E-03
-.277E+02 0.733E+02 -.193E+02 0.308E+02 -.781E+02 0.202E+02 -.302E+01 0.476E+01 -.918E+00 0.667E-04 -.111E-02 0.610E-03
0.278E+02 0.589E+01 -.707E+02 -.298E+02 -.401E+01 0.757E+02 0.192E+01 -.189E+01 -.494E+01 -.671E-03 0.136E-02 0.147E-03
0.580E+02 0.414E+02 0.286E+02 -.624E+02 -.427E+02 -.319E+02 0.445E+01 0.123E+01 0.328E+01 -.821E-03 -.310E-04 -.388E-03
-.595E+02 0.745E+01 0.500E+00 0.644E+02 -.886E+01 -.435E+00 -.487E+01 0.141E+01 -.707E-01 -.125E-02 0.112E-03 -.143E-03
0.589E+01 -.380E+02 0.529E+02 -.655E+01 0.406E+02 -.575E+02 0.659E+00 -.257E+01 0.461E+01 0.649E-03 -.568E-03 0.191E-02
0.472E+01 -.461E+02 -.456E+02 -.527E+01 0.494E+02 0.498E+02 0.536E+00 -.328E+01 -.415E+01 -.753E-03 -.553E-03 -.300E-03
0.776E+02 -.138E+02 0.779E+01 -.832E+02 0.133E+02 -.844E+01 0.565E+01 0.481E+00 0.659E+00 -.485E-03 -.104E-02 -.445E-03
0.533E+01 -.555E+02 -.554E+02 -.436E+01 0.585E+02 0.601E+02 -.979E+00 -.302E+01 -.462E+01 0.123E-02 0.301E-03 0.729E-03
-.226E+01 -.541E+02 0.517E+02 0.435E+01 0.569E+02 -.562E+02 -.208E+01 -.275E+01 0.444E+01 0.115E-02 -.116E-02 -.949E-03
-.156E+03 0.120E+03 0.538E+02 0.182E+03 -.128E+03 -.736E+02 -.258E+02 0.797E+01 0.199E+02 0.655E-02 -.121E-01 -.324E-01
0.129E+03 0.164E+03 -.139E+02 -.152E+03 -.200E+03 0.172E+02 0.227E+02 0.355E+02 -.329E+01 -.347E-02 0.585E-02 0.514E-02
0.140E+03 0.549E+02 -.227E+02 -.157E+03 -.832E+02 0.230E+02 0.169E+02 0.283E+02 -.327E+00 0.115E-01 -.990E-02 0.113E-01
-----------------------------------------------------------------------------------------------
-.190E+02 -.585E+02 -.174E+02 0.284E-13 0.995E-13 -.355E-14 0.189E+02 0.585E+02 0.174E+02 0.421E-02 -.130E-01 -.126E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75261 10.21788 10.71433 0.004605 0.019163 -0.010896
6.81151 10.95819 9.36194 -0.026124 -0.061175 0.010268
7.54631 12.06470 9.53666 0.010380 0.034053 -0.017326
5.02401 7.63156 11.27707 0.006115 0.018565 -0.010569
24.52212 10.16841 9.69062 0.010048 -0.028539 -0.020677
3.60501 11.92983 10.49602 -0.017811 0.015220 -0.003272
6.80868 10.46298 8.38126 0.002395 -0.001701 0.005180
8.13227 12.50724 8.72554 0.008234 -0.012394 0.003926
7.59667 12.57762 10.50157 -0.001042 0.009536 0.010204
5.60810 6.71791 11.45245 0.012786 0.004889 -0.008584
4.65669 8.01547 12.24156 -0.006255 -0.011953 0.016539
4.16061 7.39471 10.63746 -0.009397 0.006075 -0.002459
25.60042 9.85697 9.70575 -0.021404 0.001971 -0.006058
24.38961 10.71337 8.72767 0.001955 -0.013448 0.024798
24.41521 10.86157 10.55545 -0.009949 0.006792 0.004701
2.51784 11.83346 10.36951 0.012707 -0.006305 0.007609
3.80650 12.51697 11.40659 -0.001761 -0.008679 0.009822
4.02108 12.46318 9.62600 0.007972 0.011104 0.001201
5.87206 8.58129 10.61925 0.001590 0.004864 0.001349
23.77967 9.03264 9.79569 0.023517 0.024967 -0.001800
4.14654 10.61016 10.59861 -0.008561 -0.013006 -0.013957
-----------------------------------------------------------------------------------
total drift: -0.015810 -0.009967 -0.007440
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7407195490 eV
energy without entropy= -111.7218457877 energy(sigma->0) = -111.73442830
d Force = 0.1969210E-03[ 0.139E-03, 0.254E-03] d Energy = 0.2043785E-03-0.746E-05
d Force = 0.1070312E+00[ 0.108E+00, 0.107E+00] d Ewald = 0.1070311E+00 0.131E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000204 1 .order -0.000197 -0.000254 -0.000139
(g-gl).g = 0.129E-02 g.g = 0.129E-02 gl.gl = 0.809E-03
g(Force) = 0.129E-02 g(Stress)= 0.000E+00 ortho =-0.636E-05
gamma = 1.59075
trial = 0.19938
opt step = 0.44069 (harmonic = 0.44069) maximal distance =0.00282739
next E = -111.740796 (d E = -0.00028)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.2455886E-06 (-0.3972504E-02)
number of electron 54.0000020 magnetization 1.7417527
augmentation part 2.3912159 magnetization 0.1755869
free energy = -0.111740726863E+03 energy without entropy= -0.111721866870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8154684E-04 (-0.8417734E-04)
number of electron 54.0000020 magnetization 1.7414822
augmentation part 2.3914067 magnetization 0.1792513
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6951
0.6951
free energy = -0.111740808410E+03 energy without entropy= -0.111721471078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3061004E-04 (-0.6365481E-05)
number of electron 54.0000020 magnetization 1.7415761
augmentation part 2.3905561 magnetization 0.1701799
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6873
1.0959 0.2787
free energy = -0.111740777800E+03 energy without entropy= -0.111722692761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1832589E-04 (-0.3452938E-05)
number of electron 54.0000020 magnetization 1.7417587
augmentation part 2.3908519 magnetization 0.1718216
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8824
1.4816 0.7188 0.4467
free energy = -0.111740796126E+03 energy without entropy= -0.111722363671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2243605E-04 (-0.4894778E-05)
number of electron 54.0000020 magnetization 1.7415601
augmentation part 2.3920496 magnetization 0.1860888
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7852
1.5025 0.8878 0.3752 0.3752
free energy = -0.111740818562E+03 energy without entropy= -0.111720654295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2950326E-04 (-0.1962134E-05)
number of electron 54.0000020 magnetization 1.7415582
augmentation part 2.3912235 magnetization 0.1761886
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6979
1.6205 0.8753 0.3814 0.3814 0.2310
free energy = -0.111740789059E+03 energy without entropy= -0.111721828897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1612153E-04 (-0.2957496E-06)
number of electron 54.0000020 magnetization 1.7415259
augmentation part 2.3912178 magnetization 0.1759858
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7825
1.6807 0.9479 0.8849 0.3866 0.3866 0.4081
free energy = -0.111740805180E+03 energy without entropy= -0.111721864397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1908028E-04 (-0.7016349E-06)
number of electron 54.0000020 magnetization 1.7415431
augmentation part 2.3911429 magnetization 0.1752975
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1853
2.0642 2.0642 1.8008 0.9192 0.3917 0.3917 0.6652
free energy = -0.111740786100E+03 energy without entropy= -0.111721940210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2753014E-04 (-0.4563862E-05)
number of electron 54.0000020 magnetization 1.7414752
augmentation part 2.3911787 magnetization 0.1754878
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2001
2.1007 2.1007 2.1612 0.9017 0.9017 0.3921 0.3921 0.6506
free energy = -0.111740813630E+03 energy without entropy= -0.111721926648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1066899E-04 (-0.6152780E-06)
number of electron 54.0000020 magnetization 1.7414593
augmentation part 2.3910956 magnetization 0.1747074
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
2.0596 2.0596 2.3359 1.0567 1.0567 0.3924 0.3924 0.7579 0.6358
free energy = -0.111740824299E+03 energy without entropy= -0.111722043671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4186519E-05 (-0.8502555E-07)
number of electron 54.0000020 magnetization 1.7414593
augmentation part 2.3910956 magnetization 0.1747074
free energy = -0.111740828486E+03 energy without entropy= -0.111722000781E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3599 2 -59.1348 3 -59.4035 4 -60.0087 5 -59.2692
6 -60.0908 7 -42.5429 8 -42.5563 9 -42.5640 10 -42.2611
11 -42.3318 12 -42.2338 13 -42.1534 14 -41.4577 15 -41.4904
16 -42.3528 17 -42.3698 18 -42.3444 19 -81.0695 20 -79.6913
21 -81.0968
E-fermi : -4.5623 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 -25.9365 1.00000
2 -25.4785 1.00000
3 -24.4386 1.00000
4 -19.3879 1.00000
5 -17.5404 1.00000
6 -17.1634 1.00000
7 -15.7099 1.00000
8 -14.7414 1.00000
9 -13.3764 1.00000
10 -12.2578 1.00000
11 -11.9420 1.00000
12 -11.4353 1.00000
13 -11.3498 1.00000
14 -11.1722 1.00000
15 -10.9384 1.00000
16 -10.7179 1.00000
17 -10.4102 1.00000
18 -10.3462 1.00000
19 -9.5400 1.00000
20 -9.0526 1.00000
21 -8.1859 1.00000
22 -7.8839 1.00000
23 -7.8117 1.00000
24 -7.3834 1.00000
25 -7.2642 1.00000
26 -6.4525 1.00000
27 -5.3920 1.00000
28 -4.6626 0.87080
29 -2.1170 -0.00000
30 -0.7244 -0.00000
31 -0.5933 -0.00000
32 -0.3398 -0.00000
33 -0.2399 -0.00000
34 -0.1211 -0.00000
35 -0.0833 -0.00000
36 0.1264 -0.00000
37 0.1531 -0.00000
38 0.2027 -0.00000
39 0.2606 -0.00000
40 0.2926 -0.00000
41 0.3236 -0.00000
42 0.3525 -0.00000
43 0.4088 -0.00000
44 0.4560 -0.00000
45 0.4570 -0.00000
46 0.5068 -0.00000
47 0.5414 -0.00000
48 0.5532 -0.00000
49 0.5714 -0.00000
50 0.5963 -0.00000
51 0.6185 -0.00000
52 0.6357 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8449 1.00000
2 -25.3881 1.00000
3 -23.5440 1.00000
4 -19.3466 1.00000
5 -17.5108 1.00000
6 -17.1429 1.00000
7 -15.3844 1.00000
8 -14.6705 1.00000
9 -13.2742 1.00000
10 -12.2082 1.00000
11 -11.8755 1.00000
12 -11.3822 1.00000
13 -11.3164 1.00000
14 -11.1353 1.00000
15 -10.9232 1.00000
16 -10.3584 1.00000
17 -10.2511 1.00000
18 -10.0688 1.00000
19 -9.1094 1.00000
20 -8.8698 1.00000
21 -8.0037 1.00000
22 -7.7954 1.00000
23 -7.7237 1.00000
24 -7.3403 1.00000
25 -7.1682 1.00000
26 -4.9874 1.00522
27 -4.4601 0.12398
28 -3.1523 -0.00000
29 -2.0513 -0.00000
30 -0.6213 -0.00000
31 -0.4759 -0.00000
32 -0.2673 -0.00000
33 -0.1441 -0.00000
34 -0.0586 -0.00000
35 0.0962 -0.00000
36 0.1747 -0.00000
37 0.2213 -0.00000
38 0.2876 -0.00000
39 0.3134 -0.00000
40 0.3595 -0.00000
41 0.3880 -0.00000
42 0.4179 -0.00000
43 0.4746 -0.00000
44 0.4929 -0.00000
45 0.5146 -0.00000
46 0.5570 -0.00000
47 0.5909 -0.00000
48 0.6020 -0.00000
49 0.6137 -0.00000
50 0.6486 -0.00000
51 0.6600 -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
19.734 27.540 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.540 38.438 -0.003 0.015 -0.003 -0.006 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.006 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.017 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.023 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.162 -4.573 -1.653 -1.526 -1.690 0.648 0.487 0.668
-4.573 2.582 1.162 0.943 1.187 -0.412 -0.246 -0.426
-1.653 1.162 5.115 -0.437 -0.457 -1.626 0.142 0.218
-1.526 0.943 -0.437 2.588 -0.522 0.141 -0.582 0.171
-1.690 1.187 -0.457 -0.522 4.945 0.218 0.172 -1.544
0.648 -0.412 -1.626 0.141 0.218 0.543 -0.038 -0.090
0.487 -0.246 0.142 -0.582 0.172 -0.038 0.155 -0.049
0.668 -0.426 0.218 0.171 -1.544 -0.090 -0.049 0.508
total augmentation occupancy for first ion, spin component: 2
0.563 -0.357 0.014 -0.051 0.017 -0.012 -0.018 -0.010
-0.357 0.292 0.066 0.258 0.059 -0.002 -0.009 -0.003
0.014 0.066 0.154 0.153 0.056 -0.043 -0.002 -0.004
-0.051 0.258 0.153 0.558 0.141 -0.005 -0.050 -0.004
0.017 0.059 0.056 0.141 0.145 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.86434 1777.86043 190.55306 204.00542 -341.84479 -317.83887
Hartree 1716.16893 2179.73013 1044.96900 104.99770 -275.15053 -228.89219
E(xc) -214.41379 -213.34662 -214.33390 0.76046 -0.00741 -0.31568
Local -3351.76446 -4497.26587 -1828.31109 -301.56936 614.29173 540.56406
n-local -86.16171 -84.19341 -95.25834 -1.84202 -3.07584 -1.58781
augment 13.17870 12.10194 16.48521 0.24981 0.63029 0.33825
Kinetic 848.91546 821.20396 881.53234 -6.55638 5.14520 7.64726
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2683695 -2.9652731 -3.4195718 0.0456258 -0.0113558 -0.0849785
in kB -0.4363756 -0.3959078 -0.4565634 0.0060917 -0.0015162 -0.0113459
external PRESSURE = -0.4296156 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.992E+02 -.574E+02 -.809E+02 0.998E+02 0.582E+02 0.790E+02 -.621E+00 -.747E+00 0.186E+01 0.731E-05 -.120E-02 -.863E-03
-.449E+02 0.298E+02 0.781E+02 0.433E+02 -.315E+02 -.770E+02 0.153E+01 0.171E+01 -.104E+01 0.135E-02 -.426E-03 -.180E-02
-.125E+03 -.128E+03 0.158E+02 0.126E+03 0.128E+03 -.158E+02 -.695E+00 -.560E+00 -.384E-01 0.165E-02 0.124E-02 -.678E-03
0.680E+02 0.169E+03 -.797E+02 -.722E+02 -.174E+03 0.827E+02 0.414E+01 0.505E+01 -.302E+01 0.134E-03 -.148E-02 -.210E-03
-.508E+02 -.112E+03 0.115E+02 0.520E+02 0.116E+03 -.119E+02 -.111E+01 -.424E+01 0.384E+00 -.202E-02 -.427E-02 0.178E-02
0.113E+03 -.163E+03 0.203E+01 -.116E+03 0.169E+03 -.264E+01 0.301E+01 -.641E+01 0.592E+00 -.197E-02 0.176E-02 0.979E-04
-.127E+02 0.250E+02 0.705E+02 0.127E+02 -.275E+02 -.754E+02 0.114E-04 0.252E+01 0.495E+01 0.174E-03 -.288E-03 -.410E-03
-.457E+02 -.363E+02 0.457E+02 0.488E+02 0.386E+02 -.500E+02 -.306E+01 -.230E+01 0.424E+01 0.220E-03 0.123E-03 -.737E-04
-.242E+02 -.453E+02 -.481E+02 0.244E+02 0.480E+02 0.532E+02 -.288E+00 -.268E+01 -.505E+01 0.304E-03 0.327E-03 -.719E-04
-.278E+02 0.734E+02 -.193E+02 0.308E+02 -.781E+02 0.202E+02 -.302E+01 0.476E+01 -.913E+00 0.300E-04 -.143E-03 -.808E-04
0.278E+02 0.597E+01 -.708E+02 -.298E+02 -.409E+01 0.758E+02 0.192E+01 -.189E+01 -.495E+01 -.665E-04 -.271E-03 0.562E-04
0.580E+02 0.414E+02 0.286E+02 -.625E+02 -.427E+02 -.319E+02 0.445E+01 0.123E+01 0.328E+01 -.631E-05 -.241E-03 -.941E-04
-.595E+02 0.742E+01 0.538E+00 0.643E+02 -.883E+01 -.479E+00 -.487E+01 0.141E+01 -.657E-01 -.726E-03 -.310E-03 0.129E-03
0.590E+01 -.380E+02 0.529E+02 -.655E+01 0.405E+02 -.574E+02 0.658E+00 -.256E+01 0.459E+01 -.147E-03 -.527E-03 0.445E-03
0.475E+01 -.461E+02 -.456E+02 -.530E+01 0.494E+02 0.497E+02 0.538E+00 -.329E+01 -.415E+01 -.178E-03 -.706E-03 -.274E-03
0.776E+02 -.138E+02 0.780E+01 -.832E+02 0.133E+02 -.845E+01 0.565E+01 0.484E+00 0.661E+00 -.249E-03 0.210E-03 0.513E-04
0.533E+01 -.555E+02 -.555E+02 -.435E+01 0.585E+02 0.601E+02 -.981E+00 -.302E+01 -.463E+01 -.385E-03 0.322E-03 -.446E-05
-.229E+01 -.542E+02 0.517E+02 0.438E+01 0.569E+02 -.561E+02 -.208E+01 -.275E+01 0.444E+01 -.290E-03 0.303E-03 -.589E-04
-.156E+03 0.120E+03 0.535E+02 0.182E+03 -.128E+03 -.733E+02 -.258E+02 0.792E+01 0.198E+02 0.149E-03 -.372E-02 -.516E-04
0.129E+03 0.164E+03 -.138E+02 -.152E+03 -.200E+03 0.171E+02 0.227E+02 0.355E+02 -.325E+01 0.529E-03 0.135E-03 0.325E-03
0.140E+03 0.550E+02 -.224E+02 -.157E+03 -.832E+02 0.227E+02 0.169E+02 0.282E+02 -.279E+00 -.429E-02 0.124E-03 -.184E-02
-----------------------------------------------------------------------------------------------
-.189E+02 -.584E+02 -.174E+02 -.284E-13 -.995E-13 0.000E+00 0.189E+02 0.584E+02 0.174E+02 -.578E-02 -.903E-02 -.362E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75180 10.21857 10.71456 0.008431 0.017698 -0.013422
6.81184 10.95714 9.36199 -0.004534 -0.016348 0.016599
7.54648 12.06489 9.53644 -0.013845 -0.016800 -0.035489
5.02442 7.63171 11.27696 -0.002220 0.010583 -0.010081
24.52224 10.16794 9.69132 0.008233 -0.009226 -0.042528
3.60430 11.93067 10.49627 -0.011773 0.000435 -0.017080
6.80952 10.46142 8.38144 0.003049 0.000443 0.009181
8.13300 12.50653 8.72531 0.007949 -0.011357 0.002713
7.59671 12.57795 10.50082 -0.002890 0.015527 0.021261
5.60867 6.71849 11.45117 0.020485 -0.010331 -0.005530
4.65703 8.01364 12.24166 -0.011995 -0.004569 0.030914
4.16123 7.39495 10.63743 -0.016645 0.004965 -0.008131
25.60092 9.85700 9.70538 -0.028282 0.002336 -0.006459
24.38954 10.71323 8.72729 0.007315 -0.027831 0.049124
24.41483 10.86176 10.55568 -0.009248 0.002218 0.001908
2.51749 11.83400 10.36959 0.003148 -0.005029 0.006238
3.80574 12.51677 11.40680 0.001466 0.000351 0.025886
4.02051 12.46460 9.62675 0.008421 0.011003 -0.000776
5.87173 8.58196 10.62080 0.013074 0.021179 -0.010981
23.77979 9.03222 9.79547 0.025351 0.025570 -0.000213
4.14574 10.61064 10.59786 -0.005491 -0.010816 -0.013135
-----------------------------------------------------------------------------------
total drift: -0.016003 -0.009906 -0.008964
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7408284858 eV
energy without entropy= -111.7220007807 energy(sigma->0) = -111.73455258
d Force = 0.8589482E-04[ 0.313E-05, 0.169E-03] d Energy = 0.1089369E-03-0.230E-04
d Force = 0.1309001E+00[ 0.132E+00, 0.130E+00] d Ewald = 0.1308999E+00 0.232E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1476189E-03 (-0.1211025E-02)
number of electron 54.0000020 magnetization 1.7412150
augmentation part 2.3914365 magnetization 0.1778536
free energy = -0.111740971918E+03 energy without entropy= -0.111721798736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2418054E-05 (-0.2824153E-04)
number of electron 54.0000020 magnetization 1.7413678
augmentation part 2.3906321 magnetization 0.1693755
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3001
0.3001
free energy = -0.111740969500E+03 energy without entropy= -0.111722969138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1077480E-04 (-0.2689685E-05)
number of electron 54.0000020 magnetization 1.7414723
augmentation part 2.3910345 magnetization 0.1731776
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6261
0.8016 0.4505
free energy = -0.111740980275E+03 energy without entropy= -0.111722369262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9268316E-05 (-0.1074796E-05)
number of electron 54.0000020 magnetization 1.7414723
augmentation part 2.3910345 magnetization 0.1731776
free energy = -0.111740989543E+03 energy without entropy= -0.111721450590E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3583 2 -59.1341 3 -59.4044 4 -60.0083 5 -59.2700
6 -60.0911 7 -42.5423 8 -42.5591 9 -42.5577 10 -42.2589
11 -42.3291 12 -42.2329 13 -42.1579 14 -41.4611 15 -41.4860
16 -42.3572 17 -42.3688 18 -42.3453 19 -81.0690 20 -79.6959
21 -81.0950
E-fermi : -4.5630 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 -25.9353 1.00000
2 -25.4774 1.00000
3 -24.4467 1.00000
4 -19.3861 1.00000
5 -17.5401 1.00000
6 -17.1629 1.00000
7 -15.7108 1.00000
8 -14.7413 1.00000
9 -13.3753 1.00000
10 -12.2575 1.00000
11 -11.9413 1.00000
12 -11.4340 1.00000
13 -11.3497 1.00000
14 -11.1712 1.00000
15 -10.9378 1.00000
16 -10.7228 1.00000
17 -10.4077 1.00000
18 -10.3480 1.00000
19 -9.5439 1.00000
20 -9.0531 1.00000
21 -8.1853 1.00000
22 -7.8823 1.00000
23 -7.8125 1.00000
24 -7.3824 1.00000
25 -7.2638 1.00000
26 -6.4549 1.00000
27 -5.3937 1.00000
28 -4.6621 0.86742
29 -2.1184 -0.00000
30 -0.7239 -0.00000
31 -0.5914 -0.00000
32 -0.3387 -0.00000
33 -0.2348 -0.00000
34 -0.1143 -0.00000
35 -0.0826 -0.00000
36 0.1175 -0.00000
37 0.1484 -0.00000
38 0.2007 -0.00000
39 0.2548 -0.00000
40 0.2897 -0.00000
41 0.3171 -0.00000
42 0.3524 -0.00000
43 0.4140 -0.00000
44 0.4542 -0.00000
45 0.4604 -0.00000
46 0.5022 -0.00000
47 0.5374 -0.00000
48 0.5489 -0.00000
49 0.5698 -0.00000
50 0.5907 -0.00000
51 0.6087 -0.00000
52 0.6337 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8437 1.00000
2 -25.3869 1.00000
3 -23.5517 1.00000
4 -19.3448 1.00000
5 -17.5105 1.00000
6 -17.1424 1.00000
7 -15.3849 1.00000
8 -14.6704 1.00000
9 -13.2730 1.00000
10 -12.2079 1.00000
11 -11.8747 1.00000
12 -11.3812 1.00000
13 -11.3161 1.00000
14 -11.1342 1.00000
15 -10.9227 1.00000
16 -10.3558 1.00000
17 -10.2526 1.00000
18 -10.0729 1.00000
19 -9.1128 1.00000
20 -8.8706 1.00000
21 -8.0026 1.00000
22 -7.7941 1.00000
23 -7.7245 1.00000
24 -7.3394 1.00000
25 -7.1677 1.00000
26 -4.9888 1.00516
27 -4.4621 0.12742
28 -3.1510 -0.00000
29 -2.0528 -0.00000
30 -0.6244 -0.00000
31 -0.4788 -0.00000
32 -0.2723 -0.00000
33 -0.1513 -0.00000
34 -0.0645 -0.00000
35 0.0934 -0.00000
36 0.1847 -0.00000
37 0.2213 -0.00000
38 0.2910 -0.00000
39 0.3166 -0.00000
40 0.3735 -0.00000
41 0.3884 -0.00000
42 0.4175 -0.00000
43 0.4709 -0.00000
44 0.4943 -0.00000
45 0.5174 -0.00000
46 0.5647 -0.00000
47 0.6008 -0.00000
48 0.6052 -0.00000
49 0.6183 -0.00000
50 0.6571 -0.00000
51 0.6695 -0.00000
52 0.6973 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.438 -0.003 0.015 -0.003 -0.006 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.006 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.017 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.162 -4.573 -1.655 -1.527 -1.687 0.648 0.487 0.667
-4.573 2.582 1.163 0.944 1.186 -0.412 -0.246 -0.425
-1.655 1.163 5.114 -0.438 -0.456 -1.626 0.142 0.218
-1.527 0.944 -0.438 2.590 -0.522 0.141 -0.582 0.171
-1.687 1.186 -0.456 -0.522 4.946 0.218 0.172 -1.544
0.648 -0.412 -1.626 0.141 0.218 0.543 -0.038 -0.090
0.487 -0.246 0.142 -0.582 0.172 -0.038 0.155 -0.049
0.667 -0.425 0.218 0.171 -1.544 -0.090 -0.049 0.508
total augmentation occupancy for first ion, spin component: 2
0.564 -0.358 0.015 -0.051 0.017 -0.012 -0.018 -0.010
-0.358 0.292 0.066 0.259 0.059 -0.002 -0.009 -0.003
0.015 0.066 0.154 0.154 0.056 -0.043 -0.002 -0.004
-0.051 0.259 0.154 0.559 0.141 -0.005 -0.050 -0.004
0.017 0.059 0.056 0.141 0.145 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.11306 1777.85097 190.36346 204.03659 -342.01581 -317.90633
Hartree 1716.40934 2179.58041 1044.77412 104.94365 -275.19028 -228.85071
E(xc) -214.41349 -213.34622 -214.33367 0.76096 -0.00705 -0.31550
Local -3352.25292 -4497.09213 -1827.87163 -301.49875 614.49371 540.56344
n-local -86.19417 -84.21840 -95.27955 -1.83598 -3.07331 -1.60106
augment 13.18925 12.10886 16.49126 0.24562 0.62851 0.34112
Kinetic 848.97281 821.23492 881.53796 -6.59803 5.12094 7.68059
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2319700 -2.9374416 -3.3738910 0.0540595 -0.0432939 -0.0884394
in kB -0.4315158 -0.3921919 -0.4504643 0.0072177 -0.0057804 -0.0118080
external PRESSURE = -0.4247240 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.991E+02 -.575E+02 -.809E+02 0.997E+02 0.582E+02 0.790E+02 -.611E+00 -.728E+00 0.191E+01 0.404E-02 0.452E-02 0.106E-01
-.449E+02 0.298E+02 0.780E+02 0.434E+02 -.315E+02 -.770E+02 0.153E+01 0.172E+01 -.104E+01 -.121E-01 -.482E-02 0.204E-01
-.125E+03 -.128E+03 0.158E+02 0.126E+03 0.128E+03 -.158E+02 -.690E+00 -.562E+00 -.234E-01 -.138E-01 -.140E-01 0.121E-01
0.680E+02 0.169E+03 -.797E+02 -.722E+02 -.174E+03 0.827E+02 0.414E+01 0.505E+01 -.301E+01 0.841E-02 0.195E-01 -.274E-02
-.509E+02 -.112E+03 0.115E+02 0.520E+02 0.116E+03 -.119E+02 -.112E+01 -.424E+01 0.397E+00 0.245E-01 0.501E-01 -.759E-03
0.112E+03 -.163E+03 0.200E+01 -.115E+03 0.169E+03 -.261E+01 0.302E+01 -.640E+01 0.595E+00 0.212E-01 -.152E-01 0.428E-02
-.127E+02 0.250E+02 0.705E+02 0.127E+02 -.275E+02 -.754E+02 -.197E-02 0.252E+01 0.495E+01 -.151E-02 0.123E-02 0.484E-02
-.457E+02 -.363E+02 0.457E+02 0.488E+02 0.386E+02 -.499E+02 -.307E+01 -.230E+01 0.424E+01 -.182E-02 -.133E-02 0.173E-02
-.241E+02 -.453E+02 -.481E+02 0.244E+02 0.479E+02 0.531E+02 -.288E+00 -.268E+01 -.504E+01 -.274E-02 -.421E-02 0.899E-03
-.278E+02 0.734E+02 -.192E+02 0.308E+02 -.781E+02 0.201E+02 -.302E+01 0.476E+01 -.910E+00 0.128E-03 0.332E-02 -.227E-03
0.278E+02 0.602E+01 -.708E+02 -.298E+02 -.415E+01 0.758E+02 0.192E+01 -.188E+01 -.495E+01 0.259E-02 0.406E-02 -.247E-02
0.580E+02 0.414E+02 0.286E+02 -.624E+02 -.427E+02 -.319E+02 0.445E+01 0.123E+01 0.328E+01 0.257E-02 0.282E-02 0.592E-03
-.595E+02 0.741E+01 0.543E+00 0.644E+02 -.883E+01 -.482E+00 -.487E+01 0.141E+01 -.651E-01 0.964E-02 0.324E-02 -.295E-03
0.590E+01 -.380E+02 0.529E+02 -.656E+01 0.406E+02 -.574E+02 0.660E+00 -.256E+01 0.460E+01 0.178E-02 0.754E-02 -.611E-02
0.477E+01 -.461E+02 -.456E+02 -.531E+01 0.494E+02 0.497E+02 0.540E+00 -.328E+01 -.414E+01 0.192E-02 0.771E-02 0.415E-02
0.776E+02 -.138E+02 0.779E+01 -.833E+02 0.133E+02 -.844E+01 0.566E+01 0.486E+00 0.660E+00 0.332E-02 -.174E-02 0.485E-03
0.532E+01 -.554E+02 -.555E+02 -.434E+01 0.584E+02 0.602E+02 -.981E+00 -.302E+01 -.463E+01 0.404E-02 -.331E-02 -.420E-03
-.231E+01 -.542E+02 0.517E+02 0.440E+01 0.570E+02 -.561E+02 -.208E+01 -.276E+01 0.443E+01 0.315E-02 -.337E-02 0.165E-02
-.156E+03 0.120E+03 0.533E+02 0.182E+03 -.128E+03 -.731E+02 -.259E+02 0.790E+01 0.198E+02 0.263E-02 0.280E-01 0.408E-02
0.129E+03 0.164E+03 -.138E+02 -.152E+03 -.200E+03 0.171E+02 0.227E+02 0.355E+02 -.326E+01 -.108E-01 -.913E-02 0.102E-02
0.140E+03 0.550E+02 -.223E+02 -.157E+03 -.832E+02 0.225E+02 0.169E+02 0.282E+02 -.256E+00 0.492E-01 -.371E-02 0.251E-01
-----------------------------------------------------------------------------------------------
-.191E+02 -.586E+02 -.176E+02 0.000E+00 -.711E-13 0.142E-13 0.190E+02 0.585E+02 0.175E+02 0.962E-01 0.711E-01 0.789E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75153 10.21911 10.71451 -0.000161 0.008951 -0.017334
6.81195 10.95646 9.36221 0.007918 0.002214 0.011531
7.54639 12.06478 9.53591 -0.018691 -0.020722 -0.010863
5.02458 7.63191 11.27679 -0.003322 0.002420 -0.001376
24.52240 10.16762 9.69113 0.006139 0.001991 -0.021171
3.60383 11.93107 10.49619 0.001256 -0.001112 -0.007424
6.80994 10.46070 8.38164 0.001654 -0.002287 0.010483
8.13344 12.50607 8.72523 0.008976 -0.010102 -0.003583
7.59669 12.57829 10.50072 -0.004774 0.007895 0.004535
5.60917 6.71864 11.45052 0.017443 -0.007617 -0.006664
4.65704 8.01273 12.24208 -0.010153 -0.004152 0.025771
4.16132 7.39513 10.63732 -0.015715 0.006106 -0.008888
25.60081 9.85705 9.70513 -0.020073 0.002173 -0.004034
24.38960 10.71284 8.72771 0.004822 -0.020046 0.036575
24.41454 10.86187 10.55581 -0.005525 -0.007055 -0.009140
2.51736 11.83419 10.36970 -0.006495 -0.004335 0.003761
3.80540 12.51668 11.40721 -0.000523 -0.001895 0.020971
4.02035 12.46539 9.62708 0.007167 0.010783 -0.001835
5.87174 8.58252 10.62138 0.014658 0.024785 -0.010995
23.78015 9.03234 9.79536 0.018166 0.018391 0.000923
4.14530 10.61073 10.59735 -0.002768 -0.006386 -0.011244
-----------------------------------------------------------------------------------
total drift: -0.013984 -0.010886 -0.008819
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7409895433 eV
energy without entropy= -111.7214505897 energy(sigma->0) = -111.73447656
d Force = 0.1604493E-03[ 0.128E-03, 0.192E-03] d Energy = 0.1610575E-03-0.608E-06
d Force =-0.4965407E-01[-0.495E-01,-0.499E-01] d Ewald =-0.4965406E-01-0.876E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000161 1 .order -0.000160 -0.000192 -0.000128
(g-gl).g = 0.581E-03 g.g = 0.771E-03 gl.gl = 0.129E-02
g(Force) = 0.771E-03 g(Stress)= 0.000E+00 ortho = 0.130E-04
gamma = 0.45136
trial = 0.24764
opt step = 0.74421 (harmonic = 0.74421) maximal distance =0.00237255
next E = -111.741118 (d E = -0.00029)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4125567E-04 (-0.4860364E-02)
number of electron 54.0000019 magnetization 1.7410946
augmentation part 2.3915742 magnetization 0.1777549
free energy = -0.111741021531E+03 energy without entropy= -0.111721923722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4257329E-04 (-0.1061413E-03)
number of electron 54.0000019 magnetization 1.7413787
augmentation part 2.3904742 magnetization 0.1660895
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3326
0.3326
free energy = -0.111741064104E+03 energy without entropy= -0.111723546612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8965053E-05 (-0.8083871E-05)
number of electron 54.0000019 magnetization 1.7413787
augmentation part 2.3904742 magnetization 0.1660895
free energy = -0.111741073069E+03 energy without entropy= -0.111722324431E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3583 2 -59.1339 3 -59.4055 4 -60.0072 5 -59.2711
6 -60.0921 7 -42.5419 8 -42.5657 9 -42.5446 10 -42.2547
11 -42.3239 12 -42.2314 13 -42.1652 14 -41.4681 15 -41.4745
16 -42.3668 17 -42.3672 18 -42.3476 19 -81.0698 20 -79.6971
21 -81.0928
E-fermi : -4.5625 XC(G=0): -0.2804 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9342 1.00000
2 -25.4764 1.00000
3 -24.4575 1.00000
4 -19.3829 1.00000
5 -17.5402 1.00000
6 -17.1625 1.00000
7 -15.7107 1.00000
8 -14.7420 1.00000
9 -13.3737 1.00000
10 -12.2578 1.00000
11 -11.9405 1.00000
12 -11.4321 1.00000
13 -11.3502 1.00000
14 -11.1696 1.00000
15 -10.9373 1.00000
16 -10.7303 1.00000
17 -10.4033 1.00000
18 -10.3492 1.00000
19 -9.5469 1.00000
20 -9.0550 1.00000
21 -8.1849 1.00000
22 -7.8801 1.00000
23 -7.8151 1.00000
24 -7.3810 1.00000
25 -7.2640 1.00000
26 -6.4557 1.00000
27 -5.3916 1.00000
28 -4.6629 0.87124
29 -2.1220 -0.00000
30 -0.7239 -0.00000
31 -0.5931 -0.00000
32 -0.3401 -0.00000
33 -0.2359 -0.00000
34 -0.1167 -0.00000
35 -0.0831 -0.00000
36 0.1183 -0.00000
37 0.1490 -0.00000
38 0.2015 -0.00000
39 0.2540 -0.00000
40 0.2891 -0.00000
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44 0.4529 -0.00000
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46 0.4991 -0.00000
47 0.5366 -0.00000
48 0.5494 -0.00000
49 0.5682 -0.00000
50 0.5903 -0.00000
51 0.6061 -0.00000
52 0.6344 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8426 1.00000
2 -25.3857 1.00000
3 -23.5624 1.00000
4 -19.3416 1.00000
5 -17.5106 1.00000
6 -17.1420 1.00000
7 -15.3842 1.00000
8 -14.6710 1.00000
9 -13.2715 1.00000
10 -12.2083 1.00000
11 -11.8739 1.00000
12 -11.3799 1.00000
13 -11.3161 1.00000
14 -11.1325 1.00000
15 -10.9222 1.00000
16 -10.3512 1.00000
17 -10.2541 1.00000
18 -10.0788 1.00000
19 -9.1157 1.00000
20 -8.8732 1.00000
21 -8.0012 1.00000
22 -7.7924 1.00000
23 -7.7270 1.00000
24 -7.3382 1.00000
25 -7.1679 1.00000
26 -4.9878 1.00520
27 -4.4601 0.12356
28 -3.1506 -0.00000
29 -2.0565 -0.00000
30 -0.6248 -0.00000
31 -0.4762 -0.00000
32 -0.2714 -0.00000
33 -0.1485 -0.00000
34 -0.0613 -0.00000
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37 0.2232 -0.00000
38 0.2941 -0.00000
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41 0.3906 -0.00000
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47 0.5998 -0.00000
48 0.6062 -0.00000
49 0.6188 -0.00000
50 0.6571 -0.00000
51 0.6723 -0.00000
52 0.6968 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.540 38.438 -0.003 0.015 -0.003 -0.006 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.376 -0.000 0.005 8.163
-0.004 -0.006 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.167 -4.576 -1.657 -1.530 -1.681 0.649 0.488 0.665
-4.576 2.584 1.165 0.946 1.182 -0.413 -0.246 -0.424
-1.657 1.165 5.113 -0.440 -0.455 -1.625 0.143 0.218
-1.530 0.946 -0.440 2.594 -0.523 0.142 -0.583 0.172
-1.681 1.182 -0.455 -0.523 4.949 0.217 0.172 -1.545
0.649 -0.413 -1.625 0.142 0.217 0.543 -0.039 -0.090
0.488 -0.246 0.143 -0.583 0.172 -0.039 0.155 -0.049
0.665 -0.424 0.218 0.172 -1.545 -0.090 -0.049 0.508
total augmentation occupancy for first ion, spin component: 2
0.563 -0.358 0.014 -0.052 0.016 -0.012 -0.018 -0.010
-0.358 0.293 0.067 0.260 0.059 -0.002 -0.009 -0.003
0.014 0.067 0.155 0.155 0.056 -0.043 -0.002 -0.004
-0.052 0.260 0.155 0.560 0.141 -0.005 -0.050 -0.004
0.016 0.059 0.056 0.141 0.145 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
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-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.61124 1777.83084 189.98380 204.09868 -342.35816 -318.04038
Hartree 1716.53378 2179.68045 1044.80745 104.80820 -275.28951 -228.77998
E(xc) -214.41556 -213.34825 -214.33868 0.76151 -0.00727 -0.31632
Local -3352.79025 -4497.17782 -1827.68762 -301.42157 614.86816 540.55498
n-local -86.15725 -84.19966 -95.24450 -1.84934 -3.05792 -1.61157
augment 13.17930 12.10359 16.49014 0.24927 0.62644 0.34536
Kinetic 848.87638 821.18570 881.60954 -6.58111 5.11805 7.75505
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2182154 -2.9809863 -3.4357320 0.0656292 -0.1002070 -0.0928594
in kB -0.4296793 -0.3980057 -0.4587210 0.0087625 -0.0133791 -0.0123981
external PRESSURE = -0.4288020 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.989E+02 -.576E+02 -.809E+02 0.996E+02 0.584E+02 0.790E+02 -.647E+00 -.741E+00 0.188E+01 -.450E-02 0.251E-02 -.122E-02
-.451E+02 0.298E+02 0.779E+02 0.436E+02 -.315E+02 -.769E+02 0.154E+01 0.175E+01 -.106E+01 -.311E-02 0.181E-01 -.534E-02
-.125E+03 -.128E+03 0.159E+02 0.126E+03 0.128E+03 -.159E+02 -.685E+00 -.566E+00 0.466E-02 -.767E-02 0.109E-02 0.101E-01
0.681E+02 0.169E+03 -.796E+02 -.722E+02 -.174E+03 0.826E+02 0.414E+01 0.505E+01 -.300E+01 -.586E-02 0.455E-03 0.271E-02
-.510E+02 -.112E+03 0.114E+02 0.522E+02 0.117E+03 -.118E+02 -.113E+01 -.422E+01 0.420E+00 -.512E-02 0.633E-02 0.147E-01
0.112E+03 -.163E+03 0.197E+01 -.115E+03 0.169E+03 -.256E+01 0.303E+01 -.640E+01 0.601E+00 0.141E-01 -.535E-02 -.203E-02
-.128E+02 0.250E+02 0.705E+02 0.128E+02 -.275E+02 -.754E+02 -.525E-02 0.252E+01 0.495E+01 -.146E-02 0.334E-02 -.127E-02
-.458E+02 -.363E+02 0.457E+02 0.489E+02 0.386E+02 -.499E+02 -.308E+01 -.230E+01 0.424E+01 -.520E-03 0.186E-02 0.570E-03
-.241E+02 -.452E+02 -.480E+02 0.244E+02 0.479E+02 0.530E+02 -.288E+00 -.267E+01 -.502E+01 0.263E-03 -.146E-02 -.116E-02
-.278E+02 0.734E+02 -.192E+02 0.309E+02 -.781E+02 0.200E+02 -.302E+01 0.475E+01 -.905E+00 -.189E-02 -.243E-03 0.136E-02
0.278E+02 0.612E+01 -.708E+02 -.298E+02 -.426E+01 0.757E+02 0.192E+01 -.186E+01 -.495E+01 -.122E-03 0.101E-02 -.216E-02
0.580E+02 0.414E+02 0.286E+02 -.624E+02 -.427E+02 -.319E+02 0.445E+01 0.123E+01 0.327E+01 0.216E-04 -.431E-03 0.102E-02
-.596E+02 0.739E+01 0.551E+00 0.645E+02 -.881E+01 -.487E+00 -.488E+01 0.141E+01 -.639E-01 0.997E-03 -.367E-03 0.739E-03
0.592E+01 -.381E+02 0.529E+02 -.658E+01 0.406E+02 -.575E+02 0.664E+00 -.257E+01 0.461E+01 -.861E-03 0.193E-02 -.150E-02
0.481E+01 -.461E+02 -.455E+02 -.534E+01 0.494E+02 0.496E+02 0.543E+00 -.327E+01 -.413E+01 -.509E-03 -.102E-02 -.102E-02
0.776E+02 -.138E+02 0.777E+01 -.833E+02 0.133E+02 -.843E+01 0.567E+01 0.491E+00 0.659E+00 -.165E-02 -.154E-02 -.710E-03
0.531E+01 -.553E+02 -.555E+02 -.434E+01 0.583E+02 0.602E+02 -.982E+00 -.301E+01 -.463E+01 0.225E-02 0.133E-04 -.316E-04
-.236E+01 -.542E+02 0.516E+02 0.445E+01 0.570E+02 -.560E+02 -.209E+01 -.276E+01 0.443E+01 0.247E-02 -.216E-02 -.148E-02
-.156E+03 0.120E+03 0.530E+02 0.182E+03 -.128E+03 -.727E+02 -.259E+02 0.787E+01 0.198E+02 -.508E-02 -.414E-01 -.408E-01
0.129E+03 0.164E+03 -.139E+02 -.152E+03 -.200E+03 0.172E+02 0.228E+02 0.356E+02 -.327E+01 -.325E-01 -.134E-01 0.356E-02
0.140E+03 0.550E+02 -.220E+02 -.157E+03 -.832E+02 0.222E+02 0.169E+02 0.282E+02 -.237E+00 0.297E-01 -.586E-02 0.317E-01
-----------------------------------------------------------------------------------------------
-.189E+02 -.585E+02 -.176E+02 -.853E-13 0.213E-12 -.462E-13 0.189E+02 0.585E+02 0.176E+02 -.210E-01 -.365E-01 0.761E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75097 10.22018 10.71440 -0.002893 0.008071 0.001972
6.81215 10.95509 9.36265 0.027389 0.034517 -0.006518
7.54622 12.06456 9.53485 -0.032058 -0.033800 0.037392
5.02491 7.63231 11.27646 -0.003036 -0.010228 0.013263
24.52271 10.16696 9.69076 -0.002921 0.046683 0.017006
3.60289 11.93186 10.49602 0.028215 -0.007877 0.009659
6.81079 10.45926 8.38203 0.001111 -0.004415 0.013775
8.13431 12.50514 8.72508 0.011809 -0.007727 -0.015949
7.59665 12.57896 10.50053 -0.009085 -0.007682 -0.027526
5.61018 6.71894 11.44919 0.012009 -0.002227 -0.009085
4.65706 8.01091 12.24291 -0.005870 -0.002054 0.016190
4.16150 7.39547 10.63710 -0.013443 0.008305 -0.010058
25.60060 9.85713 9.70463 -0.000601 -0.004150 0.000854
24.38971 10.71205 8.72853 0.002336 -0.005359 0.007503
24.41396 10.86210 10.55607 0.004200 -0.024271 -0.027192
2.51710 11.83457 10.36993 -0.025692 -0.002768 -0.001248
3.80473 12.51651 11.40802 -0.003023 -0.006427 0.012089
4.02002 12.46697 9.62776 0.004681 0.010386 -0.003806
5.87175 8.58365 10.62256 0.012430 0.025512 -0.014261
23.78087 9.03256 9.79515 0.000521 -0.020803 0.003820
4.14442 10.61092 10.59634 -0.006078 0.006314 -0.017880
-----------------------------------------------------------------------------------
total drift: -0.015887 -0.013068 -0.010716
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7410730690 eV
energy without entropy= -111.7223244315 energy(sigma->0) = -111.73482352
d Force = 0.1241653E-03[-0.919E-05, 0.258E-03] d Energy = 0.8352570E-04 0.406E-04
d Force =-0.9838572E-01[-0.976E-01,-0.992E-01] d Ewald =-0.9838565E-01-0.767E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1344207E-03 (-0.1611405E-02)
number of electron 54.0000019 magnetization 1.7408582
augmentation part 2.3919689 magnetization 0.1828019
free energy = -0.111741198525E+03 energy without entropy= -0.111721423371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6412238E-04 (-0.5846808E-04)
number of electron 54.0000019 magnetization 1.7412287
augmentation part 2.3896678 magnetization 0.1588258
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2730
0.2730
free energy = -0.111741134402E+03 energy without entropy= -0.111724727482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.3136312E-05 (-0.1475750E-04)
number of electron 54.0000019 magnetization 1.7415887
augmentation part 2.3906350 magnetization 0.1674061
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5377
0.5377 0.5377
free energy = -0.111741131266E+03 energy without entropy= -0.111723283510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5227056E-04 (-0.8720068E-05)
number of electron 54.0000019 magnetization 1.7413196
augmentation part 2.3924441 magnetization 0.1887986
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6119
1.0670 0.3844 0.3844
free energy = -0.111741183537E+03 energy without entropy= -0.111720733262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1402118E-05 (-0.4742129E-05)
number of electron 54.0000019 magnetization 1.7413196
augmentation part 2.3924441 magnetization 0.1887986
free energy = -0.111741182134E+03 energy without entropy= -0.111722548487E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3582 2 -59.1340 3 -59.4070 4 -60.0102 5 -59.2657
6 -60.0918 7 -42.5416 8 -42.5573 9 -42.5468 10 -42.2538
11 -42.3230 12 -42.2303 13 -42.1643 14 -41.4727 15 -41.4787
16 -42.3613 17 -42.3653 18 -42.3472 19 -81.0709 20 -79.6923
21 -81.0940
E-fermi : -4.5623 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 -25.9341 1.00000
2 -25.4761 1.00000
3 -24.4520 1.00000
4 -19.3873 1.00000
5 -17.5394 1.00000
6 -17.1618 1.00000
7 -15.7117 1.00000
8 -14.7401 1.00000
9 -13.3736 1.00000
10 -12.2579 1.00000
11 -11.9399 1.00000
12 -11.4317 1.00000
13 -11.3491 1.00000
14 -11.1688 1.00000
15 -10.9361 1.00000
16 -10.7290 1.00000
17 -10.4062 1.00000
18 -10.3508 1.00000
19 -9.5433 1.00000
20 -9.0524 1.00000
21 -8.1857 1.00000
22 -7.8806 1.00000
23 -7.8155 1.00000
24 -7.3838 1.00000
25 -7.2649 1.00000
26 -6.4517 1.00000
27 -5.3896 1.00000
28 -4.6628 0.87129
29 -2.1191 -0.00000
30 -0.7194 -0.00000
31 -0.5897 -0.00000
32 -0.3372 -0.00000
33 -0.2304 -0.00000
34 -0.1147 -0.00000
35 -0.0781 -0.00000
36 0.1321 -0.00000
37 0.1588 -0.00000
38 0.2107 -0.00000
39 0.2639 -0.00000
40 0.2980 -0.00000
41 0.3300 -0.00000
42 0.3670 -0.00000
43 0.4246 -0.00000
44 0.4636 -0.00000
45 0.4694 -0.00000
46 0.5129 -0.00000
47 0.5564 -0.00000
48 0.5572 -0.00000
49 0.5806 -0.00000
50 0.5995 -0.00000
51 0.6208 -0.00000
52 0.6446 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8426 1.00000
2 -25.3856 1.00000
3 -23.5585 1.00000
4 -19.3459 1.00000
5 -17.5099 1.00000
6 -17.1413 1.00000
7 -15.3855 1.00000
8 -14.6692 1.00000
9 -13.2715 1.00000
10 -12.2084 1.00000
11 -11.8733 1.00000
12 -11.3796 1.00000
13 -11.3148 1.00000
14 -11.1317 1.00000
15 -10.9209 1.00000
16 -10.3541 1.00000
17 -10.2555 1.00000
18 -10.0793 1.00000
19 -9.1123 1.00000
20 -8.8706 1.00000
21 -8.0030 1.00000
22 -7.7931 1.00000
23 -7.7273 1.00000
24 -7.3408 1.00000
25 -7.1689 1.00000
26 -4.9855 1.00540
27 -4.4599 0.12331
28 -3.1517 -0.00000
29 -2.0536 -0.00000
30 -0.6279 -0.00000
31 -0.4765 -0.00000
32 -0.2746 -0.00000
33 -0.1498 -0.00000
34 -0.0649 -0.00000
35 0.0928 -0.00000
36 0.1773 -0.00000
37 0.2148 -0.00000
38 0.2896 -0.00000
39 0.3128 -0.00000
40 0.3603 -0.00000
41 0.3812 -0.00000
42 0.4076 -0.00000
43 0.4670 -0.00000
44 0.4860 -0.00000
45 0.5058 -0.00000
46 0.5499 -0.00000
47 0.5903 -0.00000
48 0.5943 -0.00000
49 0.6129 -0.00000
50 0.6500 -0.00000
51 0.6632 -0.00000
52 0.6924 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.540 38.438 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.166 -4.574 -1.661 -1.529 -1.677 0.651 0.488 0.664
-4.574 2.582 1.166 0.943 1.179 -0.414 -0.246 -0.423
-1.661 1.166 5.115 -0.443 -0.455 -1.626 0.144 0.218
-1.529 0.943 -0.443 2.589 -0.524 0.143 -0.583 0.171
-1.677 1.179 -0.455 -0.524 4.948 0.217 0.172 -1.545
0.651 -0.414 -1.626 0.143 0.217 0.544 -0.039 -0.090
0.488 -0.246 0.144 -0.583 0.172 -0.039 0.155 -0.049
0.664 -0.423 0.218 0.171 -1.545 -0.090 -0.049 0.508
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.357 0.291 0.066 0.256 0.058 -0.001 -0.009 -0.003
0.015 0.066 0.155 0.153 0.056 -0.043 -0.002 -0.004
-0.049 0.256 0.153 0.555 0.139 -0.005 -0.050 -0.004
0.017 0.058 0.056 0.139 0.145 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.69313 1778.01087 189.76651 204.01111 -342.23540 -317.96384
Hartree 1716.66749 2179.69006 1044.72728 104.75349 -275.22628 -228.76617
E(xc) -214.41534 -213.34741 -214.33893 0.76124 -0.00688 -0.31638
Local -3353.01903 -4497.32771 -1827.42316 -301.27302 614.65333 540.53509
n-local -86.15095 -84.19478 -95.24239 -1.84456 -3.06317 -1.59970
augment 13.17693 12.10101 16.48900 0.24861 0.62862 0.33979
Kinetic 848.87644 821.18016 881.62411 -6.58388 5.12829 7.70924
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2271818 -2.9436521 -3.4534335 0.0729784 -0.1214886 -0.0619653
in kB -0.4308765 -0.3930211 -0.4610844 0.0097437 -0.0162205 -0.0082733
external PRESSURE = -0.4283273 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.988E+02 -.577E+02 -.810E+02 0.995E+02 0.585E+02 0.791E+02 -.652E+00 -.733E+00 0.188E+01 -.654E-03 -.199E-02 -.273E-02
-.452E+02 0.300E+02 0.779E+02 0.436E+02 -.317E+02 -.769E+02 0.152E+01 0.175E+01 -.106E+01 0.167E-05 -.355E-03 -.507E-02
-.125E+03 -.128E+03 0.160E+02 0.126E+03 0.128E+03 -.160E+02 -.666E+00 -.553E+00 0.228E-02 0.289E-02 0.279E-02 -.164E-02
0.680E+02 0.169E+03 -.795E+02 -.722E+02 -.174E+03 0.825E+02 0.414E+01 0.506E+01 -.299E+01 -.241E-02 -.314E-02 0.737E-03
-.510E+02 -.112E+03 0.114E+02 0.521E+02 0.117E+03 -.117E+02 -.113E+01 -.423E+01 0.423E+00 -.406E-02 -.866E-02 -.507E-02
0.112E+03 -.163E+03 0.193E+01 -.115E+03 0.169E+03 -.251E+01 0.302E+01 -.640E+01 0.598E+00 -.148E-02 0.575E-03 -.213E-02
-.128E+02 0.250E+02 0.705E+02 0.128E+02 -.276E+02 -.754E+02 -.541E-02 0.252E+01 0.495E+01 -.101E-03 0.416E-03 -.803E-03
-.458E+02 -.363E+02 0.457E+02 0.489E+02 0.385E+02 -.499E+02 -.308E+01 -.229E+01 0.423E+01 0.308E-03 0.747E-03 -.198E-03
-.242E+02 -.453E+02 -.480E+02 0.244E+02 0.479E+02 0.529E+02 -.290E+00 -.268E+01 -.502E+01 0.101E-02 0.542E-03 0.138E-04
-.278E+02 0.734E+02 -.191E+02 0.309E+02 -.781E+02 0.200E+02 -.303E+01 0.475E+01 -.900E+00 -.442E-03 -.983E-03 0.522E-03
0.278E+02 0.618E+01 -.708E+02 -.297E+02 -.432E+01 0.757E+02 0.192E+01 -.186E+01 -.495E+01 -.467E-03 -.105E-03 -.504E-04
0.579E+02 0.414E+02 0.286E+02 -.624E+02 -.426E+02 -.319E+02 0.445E+01 0.123E+01 0.327E+01 -.494E-03 -.890E-03 0.362E-04
-.596E+02 0.740E+01 0.562E+00 0.645E+02 -.882E+01 -.499E+00 -.488E+01 0.141E+01 -.629E-01 -.212E-02 -.609E-03 -.489E-04
0.593E+01 -.381E+02 0.530E+02 -.660E+01 0.407E+02 -.576E+02 0.665E+00 -.258E+01 0.462E+01 -.824E-03 -.119E-02 0.385E-03
0.483E+01 -.461E+02 -.455E+02 -.537E+01 0.494E+02 0.497E+02 0.546E+00 -.328E+01 -.413E+01 0.490E-04 -.171E-02 -.177E-02
0.776E+02 -.138E+02 0.776E+01 -.833E+02 0.133E+02 -.842E+01 0.566E+01 0.491E+00 0.658E+00 -.990E-03 -.205E-03 -.286E-03
0.533E+01 -.553E+02 -.556E+02 -.435E+01 0.583E+02 0.602E+02 -.979E+00 -.300E+01 -.463E+01 -.248E-03 0.850E-03 0.147E-03
-.236E+01 -.543E+02 0.516E+02 0.445E+01 0.570E+02 -.560E+02 -.209E+01 -.276E+01 0.443E+01 0.976E-04 -.120E-03 -.105E-02
-.156E+03 0.120E+03 0.528E+02 0.182E+03 -.128E+03 -.725E+02 -.259E+02 0.786E+01 0.197E+02 0.362E-04 -.159E-01 -.981E-02
0.129E+03 0.164E+03 -.139E+02 -.152E+03 -.200E+03 0.172E+02 0.227E+02 0.356E+02 -.327E+01 0.585E-03 0.572E-02 -.228E-02
0.140E+03 0.550E+02 -.218E+02 -.157E+03 -.833E+02 0.220E+02 0.169E+02 0.283E+02 -.198E+00 0.673E-03 -.620E-02 0.583E-02
-----------------------------------------------------------------------------------------------
-.189E+02 -.585E+02 -.175E+02 0.284E-13 0.568E-13 -.107E-13 0.189E+02 0.586E+02 0.176E+02 -.864E-02 -.305E-01 -.253E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75065 10.22084 10.71437 -0.006985 0.010587 0.004038
6.81259 10.95478 9.36280 0.005150 0.011776 -0.011667
7.54575 12.06403 9.53475 0.004548 0.005813 0.028650
5.02505 7.63239 11.27644 -0.003532 -0.008346 0.013424
24.52284 10.16717 9.69076 -0.006311 0.031446 0.036033
3.60273 11.93218 10.49604 0.018404 -0.006521 0.011129
6.81126 10.45844 8.38241 0.001822 -0.003971 0.014927
8.13491 12.50455 8.72481 -0.000615 -0.016297 -0.001988
7.59652 12.57923 10.50010 -0.012547 -0.011818 -0.030887
5.61086 6.71907 11.44839 0.008490 0.001332 -0.010293
4.65701 8.00993 12.24354 -0.001105 -0.002884 0.006705
4.16143 7.39575 10.63686 -0.006036 0.010530 -0.005988
25.60048 9.85713 9.70438 0.007125 -0.004112 0.000379
24.38980 10.71156 8.72906 -0.000091 0.007122 -0.013716
24.41371 10.86193 10.55589 0.004620 -0.018309 -0.022280
2.51666 11.83474 10.37004 -0.017713 0.000166 -0.002055
3.80434 12.51634 11.40860 -0.002520 -0.009458 0.007881
4.01990 12.46793 9.62807 0.003389 0.007914 -0.001284
5.87190 8.58456 10.62301 0.005523 0.010822 -0.008794
23.78126 9.03244 9.79509 -0.002862 -0.021863 0.002633
4.14388 10.61109 10.59559 0.001246 0.006069 -0.016849
-----------------------------------------------------------------------------------
total drift: -0.016139 -0.009774 -0.006130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7411821344 eV
energy without entropy= -111.7225484870 energy(sigma->0) = -111.73497092
d Force = 0.1400415E-03[ 0.920E-04, 0.188E-03] d Energy = 0.1090654E-03 0.310E-04
d Force =-0.4463398E-01[-0.444E-01,-0.449E-01] d Ewald =-0.4463395E-01-0.322E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000109 1 .order -0.000140 -0.000188 -0.000092
(g-gl).g = 0.815E-03 g.g = 0.777E-03 gl.gl = 0.771E-03
g(Force) = 0.777E-03 g(Stress)= 0.000E+00 ortho =-0.185E-04
gamma = 1.05644
trial = 0.24822
opt step = 0.48588 (harmonic = 0.48588) maximal distance =0.00187985
next E = -111.741257 (d E = -0.00018)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6577755E-04 (-0.1500404E-02)
number of electron 54.0000019 magnetization 1.7414165
augmentation part 2.3911978 magnetization 0.1744090
free energy = -0.111741249314E+03 energy without entropy= -0.111722533564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1641746E-04 (-0.3538162E-04)
number of electron 54.0000019 magnetization 1.7414257
augmentation part 2.3912087 magnetization 0.1749690
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7515
0.7515
free energy = -0.111741265732E+03 energy without entropy= -0.111722451327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1004981E-05 (-0.3223308E-05)
number of electron 54.0000019 magnetization 1.7414257
augmentation part 2.3912087 magnetization 0.1749690
free energy = -0.111741264727E+03 energy without entropy= -0.111722315771E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3568 2 -59.1335 3 -59.4064 4 -60.0099 5 -59.2660
6 -60.0915 7 -42.5409 8 -42.5500 9 -42.5450 10 -42.2528
11 -42.3207 12 -42.2284 13 -42.1661 14 -41.4830 15 -41.4789
16 -42.3584 17 -42.3640 18 -42.3463 19 -81.0700 20 -79.6930
21 -81.0934
E-fermi : -4.5621 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 -25.9327 1.00000
2 -25.4745 1.00000
3 -24.4524 1.00000
4 -19.3903 1.00000
5 -17.5378 1.00000
6 -17.1602 1.00000
7 -15.7154 1.00000
8 -14.7375 1.00000
9 -13.3724 1.00000
10 -12.2569 1.00000
11 -11.9385 1.00000
12 -11.4303 1.00000
13 -11.3475 1.00000
14 -11.1669 1.00000
15 -10.9342 1.00000
16 -10.7316 1.00000
17 -10.4079 1.00000
18 -10.3547 1.00000
19 -9.5436 1.00000
20 -9.0492 1.00000
21 -8.1853 1.00000
22 -7.8797 1.00000
23 -7.8154 1.00000
24 -7.3854 1.00000
25 -7.2647 1.00000
26 -6.4534 1.00000
27 -5.3910 1.00000
28 -4.6620 0.87001
29 -2.1157 -0.00000
30 -0.7184 -0.00000
31 -0.5887 -0.00000
32 -0.3367 -0.00000
33 -0.2284 -0.00000
34 -0.1119 -0.00000
35 -0.0775 -0.00000
36 0.1352 -0.00000
37 0.1607 -0.00000
38 0.2123 -0.00000
39 0.2657 -0.00000
40 0.3001 -0.00000
41 0.3339 -0.00000
42 0.3672 -0.00000
43 0.4326 -0.00000
44 0.4658 -0.00000
45 0.4799 -0.00000
46 0.5175 -0.00000
47 0.5587 -0.00000
48 0.5646 -0.00000
49 0.5835 -0.00000
50 0.6015 -0.00000
51 0.6297 -0.00000
52 0.6491 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8411 1.00000
2 -25.3840 1.00000
3 -23.5583 1.00000
4 -19.3489 1.00000
5 -17.5083 1.00000
6 -17.1397 1.00000
7 -15.3891 1.00000
8 -14.6667 1.00000
9 -13.2702 1.00000
10 -12.2074 1.00000
11 -11.8718 1.00000
12 -11.3783 1.00000
13 -11.3130 1.00000
14 -11.1297 1.00000
15 -10.9190 1.00000
16 -10.3557 1.00000
17 -10.2594 1.00000
18 -10.0820 1.00000
19 -9.1124 1.00000
20 -8.8674 1.00000
21 -8.0029 1.00000
22 -7.7926 1.00000
23 -7.7268 1.00000
24 -7.3422 1.00000
25 -7.1687 1.00000
26 -4.9864 1.00529
27 -4.4602 0.12470
28 -3.1505 -0.00000
29 -2.0503 -0.00000
30 -0.6288 -0.00000
31 -0.4787 -0.00000
32 -0.2775 -0.00000
33 -0.1526 -0.00000
34 -0.0672 -0.00000
35 0.0889 -0.00000
36 0.1752 -0.00000
37 0.2103 -0.00000
38 0.2867 -0.00000
39 0.3120 -0.00000
40 0.3614 -0.00000
41 0.3776 -0.00000
42 0.4058 -0.00000
43 0.4621 -0.00000
44 0.4826 -0.00000
45 0.5039 -0.00000
46 0.5488 -0.00000
47 0.5922 -0.00000
48 0.5961 -0.00000
49 0.6119 -0.00000
50 0.6494 -0.00000
51 0.6584 -0.00000
52 0.6936 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.438 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.170 -4.577 -1.666 -1.530 -1.674 0.653 0.488 0.663
-4.577 2.584 1.170 0.945 1.177 -0.415 -0.247 -0.422
-1.666 1.170 5.117 -0.442 -0.455 -1.627 0.144 0.218
-1.530 0.945 -0.442 2.593 -0.523 0.143 -0.583 0.171
-1.674 1.177 -0.455 -0.523 4.948 0.217 0.172 -1.545
0.653 -0.415 -1.627 0.143 0.217 0.544 -0.039 -0.090
0.488 -0.247 0.144 -0.583 0.172 -0.039 0.155 -0.049
0.663 -0.422 0.218 0.171 -1.545 -0.090 -0.049 0.508
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.292 0.067 0.258 0.059 -0.002 -0.009 -0.003
0.015 0.067 0.155 0.155 0.056 -0.043 -0.002 -0.004
-0.050 0.258 0.155 0.558 0.140 -0.005 -0.050 -0.004
0.017 0.059 0.056 0.140 0.145 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.77114 1778.18281 189.55879 203.92706 -342.11772 -317.89041
Hartree 1716.84564 2179.64889 1044.58596 104.69779 -275.14882 -228.77641
E(xc) -214.41598 -213.34732 -214.33967 0.76104 -0.00551 -0.31735
Local -3353.30097 -4497.42480 -1827.05978 -301.10997 614.41720 540.58104
n-local -86.15542 -84.20067 -95.24549 -1.83509 -3.07742 -1.57824
augment 13.17895 12.10255 16.48983 0.24577 0.63455 0.32818
Kinetic 848.90282 821.19695 881.62565 -6.60643 5.17213 7.61553
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2296753 -2.8974409 -3.4405505 0.0801713 -0.1256022 -0.0376712
in kB -0.4312094 -0.3868512 -0.4593643 0.0107041 -0.0167698 -0.0050297
external PRESSURE = -0.4258083 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.987E+02 -.579E+02 -.810E+02 0.993E+02 0.586E+02 0.791E+02 -.653E+00 -.713E+00 0.190E+01 -.321E-03 -.508E-04 0.300E-02
-.452E+02 0.301E+02 0.779E+02 0.437E+02 -.318E+02 -.769E+02 0.151E+01 0.175E+01 -.106E+01 -.883E-02 -.387E-02 0.238E-02
-.125E+03 -.128E+03 0.160E+02 0.126E+03 0.129E+03 -.160E+02 -.646E+00 -.539E+00 -.198E-02 0.590E-03 0.303E-02 0.218E-02
0.680E+02 0.169E+03 -.795E+02 -.721E+02 -.174E+03 0.825E+02 0.413E+01 0.506E+01 -.299E+01 0.423E-03 0.535E-02 -.602E-03
-.510E+02 -.112E+03 0.113E+02 0.521E+02 0.117E+03 -.117E+02 -.113E+01 -.424E+01 0.421E+00 0.505E-02 0.888E-02 -.103E-01
0.112E+03 -.163E+03 0.188E+01 -.115E+03 0.169E+03 -.247E+01 0.302E+01 -.640E+01 0.597E+00 0.695E-02 -.539E-02 -.853E-03
-.128E+02 0.251E+02 0.705E+02 0.128E+02 -.276E+02 -.754E+02 -.532E-02 0.252E+01 0.495E+01 -.119E-02 0.673E-03 0.481E-03
-.458E+02 -.362E+02 0.456E+02 0.489E+02 0.385E+02 -.498E+02 -.307E+01 -.229E+01 0.422E+01 -.745E-03 0.417E-03 0.103E-02
-.242E+02 -.453E+02 -.479E+02 0.244E+02 0.480E+02 0.529E+02 -.293E+00 -.268E+01 -.502E+01 0.116E-03 -.803E-03 0.557E-03
-.279E+02 0.733E+02 -.190E+02 0.309E+02 -.781E+02 0.199E+02 -.303E+01 0.475E+01 -.896E+00 -.112E-02 0.118E-02 0.382E-03
0.278E+02 0.623E+01 -.707E+02 -.297E+02 -.438E+01 0.757E+02 0.192E+01 -.185E+01 -.495E+01 0.876E-03 0.122E-02 -.215E-02
0.579E+02 0.414E+02 0.286E+02 -.624E+02 -.426E+02 -.319E+02 0.445E+01 0.123E+01 0.327E+01 0.146E-02 0.478E-03 0.108E-02
-.596E+02 0.741E+01 0.570E+00 0.645E+02 -.883E+01 -.510E+00 -.489E+01 0.142E+01 -.623E-01 0.289E-02 0.512E-03 0.942E-04
0.594E+01 -.381E+02 0.530E+02 -.661E+01 0.407E+02 -.577E+02 0.667E+00 -.258E+01 0.463E+01 -.691E-03 0.262E-02 -.373E-02
0.485E+01 -.461E+02 -.456E+02 -.539E+01 0.494E+02 0.497E+02 0.548E+00 -.328E+01 -.414E+01 0.115E-02 0.239E-02 0.972E-03
0.776E+02 -.138E+02 0.774E+01 -.833E+02 0.133E+02 -.840E+01 0.566E+01 0.492E+00 0.656E+00 0.111E-02 -.983E-03 -.726E-04
0.534E+01 -.553E+02 -.556E+02 -.436E+01 0.583E+02 0.602E+02 -.978E+00 -.300E+01 -.463E+01 0.155E-02 -.831E-03 -.320E-03
-.237E+01 -.543E+02 0.515E+02 0.445E+01 0.571E+02 -.560E+02 -.209E+01 -.276E+01 0.442E+01 0.132E-02 -.193E-02 -.781E-04
-.156E+03 0.120E+03 0.526E+02 0.182E+03 -.128E+03 -.722E+02 -.259E+02 0.787E+01 0.197E+02 -.640E-02 -.195E-01 -.587E-02
0.129E+03 0.164E+03 -.139E+02 -.152E+03 -.200E+03 0.171E+02 0.227E+02 0.356E+02 -.327E+01 -.117E-01 0.225E-02 -.168E-02
0.140E+03 0.551E+02 -.216E+02 -.157E+03 -.834E+02 0.218E+02 0.169E+02 0.283E+02 -.168E+00 0.254E-01 -.852E-02 0.237E-01
-----------------------------------------------------------------------------------------------
-.189E+02 -.586E+02 -.176E+02 -.114E-12 0.426E-13 -.426E-13 0.189E+02 0.586E+02 0.176E+02 0.179E-01 -.129E-01 0.103E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75034 10.22147 10.71434 -0.011330 0.009424 0.002794
6.81301 10.95448 9.36295 -0.015847 -0.012171 -0.015773
7.54529 12.06353 9.53464 0.041111 0.045098 0.019393
5.02518 7.63248 11.27642 -0.003685 -0.007007 0.012809
24.52296 10.16738 9.69077 -0.006372 0.013181 0.055770
3.60257 11.93249 10.49606 0.007931 -0.004104 0.012890
6.81170 10.45766 8.38276 0.002369 -0.003754 0.016325
8.13548 12.50399 8.72455 -0.012380 -0.024160 0.011049
7.59640 12.57948 10.49969 -0.015537 -0.014337 -0.032266
5.61151 6.71920 11.44762 0.005601 0.003944 -0.011164
4.65695 8.00899 12.24415 0.002625 -0.002690 -0.000534
4.16137 7.39602 10.63663 0.000042 0.012398 -0.002649
25.60036 9.85713 9.70414 0.010782 -0.003050 -0.001330
24.38988 10.71110 8.72957 -0.002375 0.016223 -0.031725
24.41347 10.86177 10.55571 0.004052 -0.011571 -0.019103
2.51624 11.83490 10.37014 -0.009961 0.003311 -0.002580
3.80396 12.51617 11.40915 -0.002366 -0.011514 0.004200
4.01979 12.46885 9.62837 0.002041 0.006300 0.000666
5.87205 8.58542 10.62344 -0.001366 -0.000813 -0.002798
23.78163 9.03231 9.79502 -0.003369 -0.020641 -0.000555
4.14337 10.61126 10.59488 0.008036 0.005932 -0.015418
-----------------------------------------------------------------------------------
total drift: -0.014737 -0.011061 -0.006145
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7412647265 eV
energy without entropy= -111.7223157713 energy(sigma->0) = -111.73494841
d Force = 0.4667522E-04[ 0.526E-05, 0.881E-04] d Energy = 0.8259215E-04-0.359E-04
d Force =-0.4222650E-01[-0.420E-01,-0.425E-01] d Ewald =-0.4222645E-01-0.436E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1129843E-03 (-0.1714995E-02)
number of electron 54.0000019 magnetization 1.7418810
augmentation part 2.3905019 magnetization 0.1681597
free energy = -0.111741378716E+03 energy without entropy= -0.111723493818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.4184118E-04 (-0.7052188E-04)
number of electron 54.0000019 magnetization 1.7416262
augmentation part 2.3920646 magnetization 0.1848155
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3368
0.3368
free energy = -0.111741336875E+03 energy without entropy= -0.111721036687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2847109E-05 (-0.1088292E-04)
number of electron 54.0000019 magnetization 1.7415485
augmentation part 2.3914924 magnetization 0.1806711
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4273
0.4273 0.4273
free energy = -0.111741339722E+03 energy without entropy= -0.111721824190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.9774105E-05 (-0.2064110E-05)
number of electron 54.0000019 magnetization 1.7415485
augmentation part 2.3914924 magnetization 0.1806711
free energy = -0.111741329948E+03 energy without entropy= -0.111722437284E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3552 2 -59.1322 3 -59.4055 4 -60.0104 5 -59.2651
6 -60.0912 7 -42.5452 8 -42.5507 9 -42.5551 10 -42.2535
11 -42.3212 12 -42.2266 13 -42.1649 14 -41.4847 15 -41.4872
16 -42.3527 17 -42.3646 18 -42.3432 19 -81.0678 20 -79.6926
21 -81.0945
E-fermi : -4.5617 XC(G=0): -0.2777 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9317 1.00000
2 -25.4732 1.00000
3 -24.4486 1.00000
4 -19.3874 1.00000
5 -17.5365 1.00000
6 -17.1588 1.00000
7 -15.7182 1.00000
8 -14.7406 1.00000
9 -13.3723 1.00000
10 -12.2557 1.00000
11 -11.9388 1.00000
12 -11.4291 1.00000
13 -11.3458 1.00000
14 -11.1653 1.00000
15 -10.9328 1.00000
16 -10.7311 1.00000
17 -10.4072 1.00000
18 -10.3570 1.00000
19 -9.5424 1.00000
20 -9.0506 1.00000
21 -8.1865 1.00000
22 -7.8792 1.00000
23 -7.8145 1.00000
24 -7.3833 1.00000
25 -7.2646 1.00000
26 -6.4546 1.00000
27 -5.3923 1.00000
28 -4.6618 0.87059
29 -2.1175 -0.00000
30 -0.7168 -0.00000
31 -0.5883 -0.00000
32 -0.3353 -0.00000
33 -0.2270 -0.00000
34 -0.1109 -0.00000
35 -0.0771 -0.00000
36 0.1376 -0.00000
37 0.1629 -0.00000
38 0.2139 -0.00000
39 0.2678 -0.00000
40 0.3030 -0.00000
41 0.3368 -0.00000
42 0.3679 -0.00000
43 0.4351 -0.00000
44 0.4677 -0.00000
45 0.4861 -0.00000
46 0.5209 -0.00000
47 0.5604 -0.00000
48 0.5695 -0.00000
49 0.5861 -0.00000
50 0.6025 -0.00000
51 0.6360 -0.00000
52 0.6515 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8400 1.00000
2 -25.3828 1.00000
3 -23.5537 1.00000
4 -19.3460 1.00000
5 -17.5070 1.00000
6 -17.1383 1.00000
7 -15.3920 1.00000
8 -14.6698 1.00000
9 -13.2699 1.00000
10 -12.2062 1.00000
11 -11.8721 1.00000
12 -11.3769 1.00000
13 -11.3116 1.00000
14 -11.1281 1.00000
15 -10.9176 1.00000
16 -10.3554 1.00000
17 -10.2619 1.00000
18 -10.0819 1.00000
19 -9.1110 1.00000
20 -8.8685 1.00000
21 -8.0041 1.00000
22 -7.7919 1.00000
23 -7.7258 1.00000
24 -7.3402 1.00000
25 -7.1687 1.00000
26 -4.9872 1.00517
27 -4.4596 0.12423
28 -3.1499 -0.00000
29 -2.0522 -0.00000
30 -0.6286 -0.00000
31 -0.4801 -0.00000
32 -0.2787 -0.00000
33 -0.1534 -0.00000
34 -0.0679 -0.00000
35 0.0861 -0.00000
36 0.1717 -0.00000
37 0.2060 -0.00000
38 0.2839 -0.00000
39 0.3068 -0.00000
40 0.3591 -0.00000
41 0.3742 -0.00000
42 0.4043 -0.00000
43 0.4587 -0.00000
44 0.4788 -0.00000
45 0.5005 -0.00000
46 0.5450 -0.00000
47 0.5871 -0.00000
48 0.5961 -0.00000
49 0.6044 -0.00000
50 0.6453 -0.00000
51 0.6513 -0.00000
52 0.6902 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.438 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.175 -4.580 -1.667 -1.531 -1.673 0.653 0.489 0.662
-4.580 2.585 1.170 0.945 1.177 -0.415 -0.247 -0.422
-1.667 1.170 5.117 -0.443 -0.456 -1.627 0.144 0.218
-1.531 0.945 -0.443 2.593 -0.523 0.143 -0.584 0.171
-1.673 1.177 -0.456 -0.523 4.952 0.218 0.171 -1.546
0.653 -0.415 -1.627 0.143 0.218 0.544 -0.039 -0.090
0.489 -0.247 0.144 -0.584 0.171 -0.039 0.156 -0.049
0.662 -0.422 0.218 0.171 -1.546 -0.090 -0.049 0.509
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.292 0.067 0.257 0.058 -0.002 -0.009 -0.003
0.015 0.067 0.155 0.155 0.056 -0.043 -0.002 -0.004
-0.050 0.257 0.155 0.557 0.139 -0.005 -0.050 -0.004
0.017 0.058 0.056 0.139 0.145 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.70852 1778.17598 189.51181 203.58920 -341.66920 -317.80218
Hartree 1716.88153 2179.66416 1044.46460 104.61812 -274.94793 -228.81751
E(xc) -214.41555 -213.34573 -214.33931 0.75997 -0.00328 -0.31927
Local -3353.30865 -4497.45615 -1826.85420 -300.73693 613.72625 540.71522
n-local -86.13580 -84.19774 -95.23914 -1.82807 -3.10731 -1.52730
augment 13.17600 12.10333 16.48730 0.24504 0.64501 0.30557
Kinetic 848.88230 821.20173 881.60727 -6.59647 5.25283 7.42286
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2675070 -2.9102650 -3.4175353 0.0508635 -0.1036313 -0.0226152
in kB -0.4362605 -0.3885634 -0.4562915 0.0067910 -0.0138363 -0.0030195
external PRESSURE = -0.4270384 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.986E+02 -.579E+02 -.811E+02 0.993E+02 0.586E+02 0.792E+02 -.651E+00 -.706E+00 0.191E+01 -.146E-02 -.510E-03 0.432E-02
-.453E+02 0.300E+02 0.779E+02 0.438E+02 -.318E+02 -.769E+02 0.151E+01 0.176E+01 -.105E+01 -.236E-02 0.720E-02 0.251E-02
-.125E+03 -.128E+03 0.161E+02 0.126E+03 0.128E+03 -.161E+02 -.649E+00 -.557E+00 -.197E-01 -.492E-02 -.366E-02 -.158E-02
0.679E+02 0.169E+03 -.794E+02 -.721E+02 -.174E+03 0.824E+02 0.413E+01 0.506E+01 -.299E+01 -.148E-02 0.387E-02 -.796E-03
-.508E+02 -.112E+03 0.113E+02 0.520E+02 0.116E+03 -.116E+02 -.112E+01 -.426E+01 0.384E+00 0.186E-02 0.639E-03 -.278E-01
0.112E+03 -.163E+03 0.181E+01 -.115E+03 0.169E+03 -.240E+01 0.301E+01 -.640E+01 0.587E+00 0.323E-02 -.335E-02 -.315E-02
-.128E+02 0.251E+02 0.705E+02 0.128E+02 -.276E+02 -.754E+02 -.630E-02 0.253E+01 0.495E+01 -.828E-03 0.120E-02 -.831E-03
-.459E+02 -.362E+02 0.456E+02 0.489E+02 0.384E+02 -.499E+02 -.308E+01 -.228E+01 0.423E+01 -.661E-03 0.842E-03 -.202E-05
-.241E+02 -.454E+02 -.480E+02 0.244E+02 0.480E+02 0.530E+02 -.291E+00 -.269E+01 -.503E+01 0.180E-03 -.874E-04 0.187E-02
-.279E+02 0.733E+02 -.190E+02 0.309E+02 -.781E+02 0.199E+02 -.303E+01 0.475E+01 -.890E+00 -.143E-02 0.522E-03 0.677E-03
0.278E+02 0.627E+01 -.707E+02 -.297E+02 -.443E+01 0.757E+02 0.192E+01 -.184E+01 -.495E+01 0.338E-03 0.114E-02 -.196E-02
0.579E+02 0.414E+02 0.286E+02 -.624E+02 -.426E+02 -.319E+02 0.445E+01 0.123E+01 0.327E+01 0.110E-02 -.458E-04 0.122E-02
-.596E+02 0.742E+01 0.607E+00 0.645E+02 -.884E+01 -.555E+00 -.488E+01 0.142E+01 -.579E-01 0.117E-02 0.443E-03 -.248E-03
0.594E+01 -.381E+02 0.530E+02 -.661E+01 0.407E+02 -.577E+02 0.666E+00 -.257E+01 0.463E+01 -.137E-02 0.852E-03 -.281E-02
0.487E+01 -.462E+02 -.456E+02 -.542E+01 0.495E+02 0.498E+02 0.552E+00 -.329E+01 -.416E+01 0.153E-02 0.234E-02 0.450E-03
0.776E+02 -.138E+02 0.774E+01 -.832E+02 0.133E+02 -.840E+01 0.565E+01 0.492E+00 0.656E+00 0.127E-02 -.965E-03 -.206E-03
0.535E+01 -.552E+02 -.556E+02 -.438E+01 0.582E+02 0.602E+02 -.976E+00 -.300E+01 -.464E+01 0.127E-02 -.275E-03 -.303E-03
-.236E+01 -.543E+02 0.515E+02 0.445E+01 0.571E+02 -.559E+02 -.208E+01 -.277E+01 0.442E+01 0.672E-03 -.203E-02 -.676E-04
-.156E+03 0.120E+03 0.524E+02 0.182E+03 -.128E+03 -.720E+02 -.259E+02 0.787E+01 0.197E+02 -.984E-02 -.300E-01 -.536E-02
0.129E+03 0.164E+03 -.138E+02 -.152E+03 -.200E+03 0.170E+02 0.227E+02 0.356E+02 -.323E+01 -.144E-01 0.163E-01 -.120E-02
0.141E+03 0.552E+02 -.214E+02 -.158E+03 -.835E+02 0.215E+02 0.170E+02 0.283E+02 -.125E+00 0.160E-01 -.124E-01 0.355E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.586E+02 -.176E+02 0.000E+00 0.284E-13 0.355E-14 0.188E+02 0.586E+02 0.176E+02 -.101E-01 -.181E-01 0.210E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74988 10.22220 10.71435 -0.003251 0.009494 0.005115
6.81317 10.95403 9.36286 -0.005681 0.015461 0.003330
7.54545 12.06371 9.53482 0.025463 0.004812 -0.014839
5.02525 7.63245 11.27658 -0.001719 -0.000454 0.001724
24.52298 10.16776 9.69157 -0.004622 -0.014999 0.031266
3.60255 11.93272 10.49627 -0.011480 -0.000307 0.002405
6.81215 10.45688 8.38333 0.003829 -0.008240 0.004596
8.13585 12.50312 8.72446 -0.009880 -0.020328 0.010709
7.59606 12.57952 10.49884 -0.014550 -0.000173 -0.006524
5.61220 6.71937 11.44673 0.002929 0.004025 -0.010715
4.65694 8.00807 12.24471 0.005091 -0.002082 -0.003744
4.16131 7.39645 10.63638 0.006553 0.013018 0.002647
25.60041 9.85708 9.70390 0.007787 -0.001374 -0.005210
24.38993 10.71090 8.72959 -0.000237 0.011415 -0.024765
24.41330 10.86145 10.55527 -0.002057 0.010402 0.005265
2.51570 11.83510 10.37020 0.005126 0.006342 -0.001540
3.80358 12.51586 11.40973 -0.000728 -0.011517 0.005407
4.01971 12.46981 9.62866 -0.000983 0.003017 0.007081
5.87217 8.58622 10.62380 -0.010319 -0.010694 0.005674
23.78193 9.03190 9.79496 0.001991 -0.012940 -0.002901
4.14300 10.61150 10.59398 0.006738 0.005123 -0.014980
-----------------------------------------------------------------------------------
total drift: -0.011142 -0.009146 -0.003450
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7413299477 eV
energy without entropy= -111.7224372842 energy(sigma->0) = -111.73503239
d Force = 0.1518831E-03[ 0.881E-04, 0.216E-03] d Energy = 0.6522114E-04 0.867E-04
d Force = 0.1164392E+00[ 0.117E+00, 0.116E+00] d Ewald = 0.1164393E+00-0.813E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000065 1 .order -0.000152 -0.000216 -0.000088
(g-gl).g = 0.586E-03 g.g = 0.713E-03 gl.gl = 0.777E-03
g(Force) = 0.713E-03 g(Stress)= 0.000E+00 ortho = 0.221E-04
gamma = 0.75424
trial = 0.29575
opt step = 0.49990 (harmonic = 0.49990) maximal distance =0.00161073
next E = -111.741447 (d E = -0.00018)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8028224E-05 (-0.8166255E-03)
number of electron 54.0000018 magnetization 1.7413943
augmentation part 2.3912530 magnetization 0.1784312
free energy = -0.111741347750E+03 energy without entropy= -0.111722038129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3076027E-05 (-0.4027816E-04)
number of electron 54.0000018 magnetization 1.7415441
augmentation part 2.3903163 magnetization 0.1692875
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3382
0.3382
free energy = -0.111741344674E+03 energy without entropy= -0.111723350841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3621153E-04 (-0.4633585E-05)
number of electron 54.0000018 magnetization 1.7418910
augmentation part 2.3906259 magnetization 0.1718684
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
1.7959 0.4775
free energy = -0.111741308462E+03 energy without entropy= -0.111722871241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1234685E-04 (-0.2589966E-04)
number of electron 54.0000018 magnetization 1.7413595
augmentation part 2.3921727 magnetization 0.1898951
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2038
2.6632 0.4740 0.4740
free energy = -0.111741296116E+03 energy without entropy= -0.111720648631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8278450E-04 (-0.1704906E-04)
number of electron 54.0000018 magnetization 1.7416935
augmentation part 2.3896730 magnetization 0.1603524
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
1.7213 1.7213 0.3863 0.3863
free energy = -0.111741213331E+03 energy without entropy= -0.111724270901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6086824E-04 (-0.2621930E-04)
number of electron 54.0000018 magnetization 1.7417097
augmentation part 2.3908405 magnetization 0.1740871
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
1.7584 1.7584 0.7349 0.3884 0.3884
free energy = -0.111741274199E+03 energy without entropy= -0.111722546760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.8045536E-04 (-0.1327242E-04)
number of electron 54.0000018 magnetization 1.7416819
augmentation part 2.3910782 magnetization 0.1769766
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0743
1.7897 1.7897 1.3484 0.7495 0.3844 0.3844
free energy = -0.111741354655E+03 energy without entropy= -0.111722277292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2661438E-04 (-0.5275264E-05)
number of electron 54.0000018 magnetization 1.7417184
augmentation part 2.3909293 magnetization 0.1751020
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
2.3593 2.3593 1.9580 0.3841 0.3841 0.9251 0.6583
free energy = -0.111741381269E+03 energy without entropy= -0.111722548095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6611381E-04 (-0.2248047E-04)
number of electron 54.0000018 magnetization 1.7417327
augmentation part 2.3909387 magnetization 0.1750116
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
2.3466 2.3466 2.1743 0.3839 0.3839 0.8626 0.8626 0.6519
free energy = -0.111741315155E+03 energy without entropy= -0.111722471496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9735774E-04 (-0.1364664E-05)
number of electron 54.0000018 magnetization 1.7417436
augmentation part 2.3909471 magnetization 0.1755057
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
2.3786 2.3786 2.2802 1.0496 1.0496 0.3839 0.3839 0.6768 0.5287
free energy = -0.111741412513E+03 energy without entropy= -0.111722524961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 11) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3044395E-05 (-0.5686275E-06)
number of electron 54.0000018 magnetization 1.7417436
augmentation part 2.3909471 magnetization 0.1755057
free energy = -0.111741415557E+03 energy without entropy= -0.111722536118E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3535 2 -59.1312 3 -59.4038 4 -60.0126 5 -59.2638
6 -60.0912 7 -42.5458 8 -42.5497 9 -42.5602 10 -42.2547
11 -42.3226 12 -42.2273 13 -42.1637 14 -41.4877 15 -41.4904
16 -42.3480 17 -42.3629 18 -42.3410 19 -81.0673 20 -79.6919
21 -81.0943
E-fermi : -4.5614 XC(G=0): -0.2801 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9309 1.00000
2 -25.4722 1.00000
3 -24.4455 1.00000
4 -19.3854 1.00000
5 -17.5357 1.00000
6 -17.1581 1.00000
7 -15.7195 1.00000
8 -14.7413 1.00000
9 -13.3718 1.00000
10 -12.2549 1.00000
11 -11.9383 1.00000
12 -11.4283 1.00000
13 -11.3446 1.00000
14 -11.1646 1.00000
15 -10.9322 1.00000
16 -10.7302 1.00000
17 -10.4063 1.00000
18 -10.3581 1.00000
19 -9.5409 1.00000
20 -9.0507 1.00000
21 -8.1873 1.00000
22 -7.8791 1.00000
23 -7.8133 1.00000
24 -7.3816 1.00000
25 -7.2645 1.00000
26 -6.4546 1.00000
27 -5.3925 1.00000
28 -4.6616 0.87074
29 -2.1179 -0.00000
30 -0.7177 -0.00000
31 -0.5900 -0.00000
32 -0.3347 -0.00000
33 -0.2314 -0.00000
34 -0.1147 -0.00000
35 -0.0796 -0.00000
36 0.1452 -0.00000
37 0.1682 -0.00000
38 0.2157 -0.00000
39 0.2734 -0.00000
40 0.3069 -0.00000
41 0.3535 -0.00000
42 0.3690 -0.00000
43 0.4281 -0.00000
44 0.4737 -0.00000
45 0.4819 -0.00000
46 0.5267 -0.00000
47 0.5674 -0.00000
48 0.5792 -0.00000
49 0.5956 -0.00000
50 0.6115 -0.00000
51 0.6426 -0.00000
52 0.6568 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8392 1.00000
2 -25.3818 1.00000
3 -23.5505 1.00000
4 -19.3440 1.00000
5 -17.5062 1.00000
6 -17.1376 1.00000
7 -15.3933 1.00000
8 -14.6705 1.00000
9 -13.2694 1.00000
10 -12.2054 1.00000
11 -11.8717 1.00000
12 -11.3759 1.00000
13 -11.3105 1.00000
14 -11.1274 1.00000
15 -10.9169 1.00000
16 -10.3546 1.00000
17 -10.2631 1.00000
18 -10.0815 1.00000
19 -9.1096 1.00000
20 -8.8684 1.00000
21 -8.0052 1.00000
22 -7.7914 1.00000
23 -7.7245 1.00000
24 -7.3386 1.00000
25 -7.1686 1.00000
26 -4.9873 1.00514
27 -4.4592 0.12412
28 -3.1498 -0.00000
29 -2.0527 -0.00000
30 -0.6240 -0.00000
31 -0.4823 -0.00000
32 -0.2769 -0.00000
33 -0.1539 -0.00000
34 -0.0710 -0.00000
35 0.0839 -0.00000
36 0.1587 -0.00000
37 0.2036 -0.00000
38 0.2751 -0.00000
39 0.2987 -0.00000
40 0.3463 -0.00000
41 0.3736 -0.00000
42 0.3964 -0.00000
43 0.4587 -0.00000
44 0.4717 -0.00000
45 0.4912 -0.00000
46 0.5386 -0.00000
47 0.5763 -0.00000
48 0.5804 -0.00000
49 0.5930 -0.00000
50 0.6304 -0.00000
51 0.6385 -0.00000
52 0.6782 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.175 -4.580 -1.669 -1.532 -1.673 0.654 0.489 0.663
-4.580 2.586 1.171 0.946 1.177 -0.415 -0.247 -0.422
-1.669 1.171 5.116 -0.443 -0.456 -1.627 0.144 0.218
-1.532 0.946 -0.443 2.594 -0.521 0.143 -0.584 0.170
-1.673 1.177 -0.456 -0.521 4.954 0.218 0.171 -1.547
0.654 -0.415 -1.627 0.143 0.218 0.544 -0.039 -0.090
0.489 -0.247 0.144 -0.584 0.171 -0.039 0.156 -0.049
0.663 -0.422 0.218 0.170 -1.547 -0.090 -0.049 0.509
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.014 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.292 0.067 0.258 0.058 -0.002 -0.009 -0.003
0.014 0.067 0.155 0.155 0.056 -0.043 -0.002 -0.004
-0.050 0.258 0.155 0.559 0.139 -0.005 -0.050 -0.004
0.017 0.058 0.056 0.139 0.145 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.66511 1778.17067 189.47979 203.35588 -341.35924 -317.74145
Hartree 1716.91491 2179.64679 1044.39363 104.57594 -274.92663 -228.72363
E(xc) -214.41565 -213.34461 -214.33898 0.75932 -0.00198 -0.32054
Local -3353.33209 -4497.42089 -1826.73416 -300.51179 613.51151 540.48329
n-local -86.12675 -84.19478 -95.24316 -1.82821 -3.09596 -1.54347
augment 13.17561 12.10221 16.48799 0.24558 0.64030 0.30982
Kinetic 848.87743 821.18512 881.61218 -6.57947 5.18881 7.47667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2972816 -2.9113384 -3.3985476 0.0172497 -0.0432057 -0.0593302
in kB -0.4402358 -0.3887067 -0.4537563 0.0023031 -0.0057686 -0.0079215
external PRESSURE = -0.4275663 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.986E+02 -.580E+02 -.811E+02 0.992E+02 0.587E+02 0.792E+02 -.646E+00 -.709E+00 0.191E+01 0.964E-03 -.665E-03 0.913E-03
-.453E+02 0.300E+02 0.779E+02 0.438E+02 -.317E+02 -.769E+02 0.151E+01 0.177E+01 -.105E+01 -.342E-03 -.155E-02 0.170E-02
-.125E+03 -.128E+03 0.161E+02 0.126E+03 0.128E+03 -.161E+02 -.651E+00 -.569E+00 -.311E-01 -.211E-03 -.106E-02 0.106E-02
0.679E+02 0.169E+03 -.794E+02 -.720E+02 -.174E+03 0.824E+02 0.413E+01 0.507E+01 -.299E+01 0.114E-02 0.987E-03 -.228E-03
-.508E+02 -.112E+03 0.112E+02 0.519E+02 0.116E+03 -.115E+02 -.112E+01 -.426E+01 0.354E+00 0.123E-02 0.386E-02 0.512E-03
0.112E+03 -.163E+03 0.176E+01 -.115E+03 0.169E+03 -.235E+01 0.300E+01 -.640E+01 0.580E+00 0.122E-02 -.828E-03 0.891E-03
-.128E+02 0.251E+02 0.705E+02 0.129E+02 -.277E+02 -.754E+02 -.721E-02 0.253E+01 0.495E+01 0.247E-04 -.152E-03 0.409E-03
-.459E+02 -.362E+02 0.457E+02 0.489E+02 0.384E+02 -.499E+02 -.308E+01 -.228E+01 0.423E+01 -.166E-04 -.159E-03 0.203E-03
-.241E+02 -.454E+02 -.480E+02 0.244E+02 0.481E+02 0.530E+02 -.290E+00 -.269E+01 -.504E+01 -.911E-04 -.307E-03 0.796E-04
-.279E+02 0.733E+02 -.189E+02 0.310E+02 -.781E+02 0.198E+02 -.304E+01 0.475E+01 -.886E+00 0.722E-04 0.203E-03 -.362E-04
0.278E+02 0.629E+01 -.707E+02 -.297E+02 -.446E+01 0.757E+02 0.192E+01 -.184E+01 -.495E+01 0.212E-03 0.195E-03 -.772E-04
0.579E+02 0.414E+02 0.286E+02 -.623E+02 -.426E+02 -.319E+02 0.444E+01 0.122E+01 0.327E+01 0.247E-03 0.836E-04 0.510E-04
-.596E+02 0.742E+01 0.637E+00 0.645E+02 -.884E+01 -.585E+00 -.488E+01 0.142E+01 -.532E-01 0.584E-03 0.349E-03 0.113E-03
0.594E+01 -.380E+02 0.530E+02 -.660E+01 0.406E+02 -.577E+02 0.665E+00 -.257E+01 0.462E+01 0.653E-04 0.585E-03 -.230E-03
0.488E+01 -.462E+02 -.456E+02 -.544E+01 0.495E+02 0.498E+02 0.554E+00 -.330E+01 -.416E+01 0.729E-04 0.653E-03 0.427E-03
0.776E+02 -.138E+02 0.773E+01 -.832E+02 0.133E+02 -.839E+01 0.564E+01 0.491E+00 0.655E+00 0.146E-03 -.108E-03 0.163E-03
0.536E+01 -.552E+02 -.556E+02 -.439E+01 0.582E+02 0.603E+02 -.974E+00 -.300E+01 -.464E+01 0.239E-03 -.186E-03 0.105E-03
-.236E+01 -.543E+02 0.515E+02 0.444E+01 0.571E+02 -.559E+02 -.208E+01 -.277E+01 0.442E+01 0.229E-03 -.138E-03 0.151E-03
-.156E+03 0.120E+03 0.522E+02 0.182E+03 -.128E+03 -.719E+02 -.259E+02 0.786E+01 0.197E+02 0.110E-02 0.254E-02 0.128E-02
0.129E+03 0.164E+03 -.137E+02 -.152E+03 -.200E+03 0.169E+02 0.227E+02 0.356E+02 -.320E+01 -.131E-03 -.534E-03 0.444E-03
0.141E+03 0.553E+02 -.212E+02 -.158E+03 -.836E+02 0.213E+02 0.170E+02 0.283E+02 -.831E-01 0.283E-02 -.674E-03 0.825E-03
-----------------------------------------------------------------------------------------------
-.188E+02 -.586E+02 -.176E+02 0.568E-13 0.853E-13 0.355E-14 0.188E+02 0.586E+02 0.176E+02 0.960E-02 0.309E-02 0.875E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74957 10.22270 10.71436 0.000801 0.008240 0.002212
6.81329 10.95372 9.36280 0.002949 0.039197 0.018057
7.54556 12.06383 9.53494 0.012603 -0.025754 -0.039233
5.02529 7.63244 11.27670 -0.000409 0.005093 -0.005779
24.52300 10.16802 9.69212 -0.003017 -0.038866 -0.012872
3.60252 11.93288 10.49641 -0.025058 0.002405 -0.006169
6.81246 10.45634 8.38372 0.004735 -0.011491 -0.003596
8.13610 12.50252 8.72440 -0.007869 -0.017417 0.010049
7.59583 12.57954 10.49826 -0.013706 0.010578 0.013401
5.61267 6.71950 11.44612 0.001129 0.004194 -0.010043
4.65693 8.00743 12.24510 0.007036 -0.001699 -0.006025
4.16126 7.39675 10.63621 0.011448 0.013747 0.006978
25.60044 9.85705 9.70373 0.005737 0.000661 -0.000942
24.38996 10.71076 8.72960 -0.000480 0.010518 -0.015084
24.41318 10.86123 10.55496 -0.004253 0.025081 0.028741
2.51532 11.83524 10.37024 0.016717 0.008504 -0.000515
3.80331 12.51564 11.41012 0.000545 -0.011346 0.006572
4.01966 12.47046 9.62886 -0.003176 0.000190 0.012489
5.87225 8.58677 10.62406 -0.017687 -0.020846 0.012790
23.78214 9.03162 9.79491 0.004152 -0.003674 0.001688
4.14274 10.61166 10.59337 0.007803 0.002686 -0.012720
-----------------------------------------------------------------------------------
total drift: -0.011456 -0.010178 -0.008960
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7414155574 eV
energy without entropy= -111.7225361180 energy(sigma->0) = -111.73512241
d Force = 0.1554188E-04[-0.297E-04, 0.608E-04] d Energy = 0.8560973E-04-0.701E-04
d Force = 0.8074417E-01[ 0.809E-01, 0.806E-01] d Ewald = 0.8074420E-01-0.282E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1391658E-04 (-0.8833284E-04)
number of electron 54.0000018 magnetization 1.7416992
augmentation part 2.3910022 magnetization 0.1758596
free energy = -0.111741426430E+03 energy without entropy= -0.111722501234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1566576E-05 (-0.2634390E-05)
number of electron 54.0000018 magnetization 1.7416992
augmentation part 2.3910022 magnetization 0.1758596
free energy = -0.111741427996E+03 energy without entropy= -0.111722796008E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3544 2 -59.1316 3 -59.4040 4 -60.0131 5 -59.2631
6 -60.0913 7 -42.5449 8 -42.5496 9 -42.5581 10 -42.2548
11 -42.3228 12 -42.2281 13 -42.1634 14 -41.4878 15 -41.4873
16 -42.3490 17 -42.3624 18 -42.3416 19 -81.0689 20 -79.6899
21 -81.0940
E-fermi : -4.5613 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 -25.9315 1.00000
2 -25.4729 1.00000
3 -24.4448 1.00000
4 -19.3860 1.00000
5 -17.5362 1.00000
6 -17.1586 1.00000
7 -15.7180 1.00000
8 -14.7407 1.00000
9 -13.3721 1.00000
10 -12.2555 1.00000
11 -11.9384 1.00000
12 -11.4288 1.00000
13 -11.3451 1.00000
14 -11.1652 1.00000
15 -10.9327 1.00000
16 -10.7293 1.00000
17 -10.4065 1.00000
18 -10.3569 1.00000
19 -9.5398 1.00000
20 -9.0505 1.00000
21 -8.1874 1.00000
22 -7.8796 1.00000
23 -7.8136 1.00000
24 -7.3823 1.00000
25 -7.2647 1.00000
26 -6.4525 1.00000
27 -5.3909 1.00000
28 -4.6619 0.87164
29 -2.1176 -0.00000
30 -0.7198 -0.00000
31 -0.5913 -0.00000
32 -0.3358 -0.00000
33 -0.2355 -0.00000
34 -0.1179 -0.00000
35 -0.0806 -0.00000
36 0.1457 -0.00000
37 0.1692 -0.00000
38 0.2150 -0.00000
39 0.2735 -0.00000
40 0.3061 -0.00000
41 0.3567 -0.00000
42 0.3659 -0.00000
43 0.4225 -0.00000
44 0.4712 -0.00000
45 0.4737 -0.00000
46 0.5278 -0.00000
47 0.5687 -0.00000
48 0.5790 -0.00000
49 0.5914 -0.00000
50 0.6141 -0.00000
51 0.6426 -0.00000
52 0.6562 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8399 1.00000
2 -25.3826 1.00000
3 -23.5505 1.00000
4 -19.3447 1.00000
5 -17.5067 1.00000
6 -17.1381 1.00000
7 -15.3921 1.00000
8 -14.6700 1.00000
9 -13.2697 1.00000
10 -12.2060 1.00000
11 -11.8717 1.00000
12 -11.3764 1.00000
13 -11.3110 1.00000
14 -11.1281 1.00000
15 -10.9175 1.00000
16 -10.3548 1.00000
17 -10.2618 1.00000
18 -10.0810 1.00000
19 -9.1088 1.00000
20 -8.8683 1.00000
21 -8.0054 1.00000
22 -7.7919 1.00000
23 -7.7249 1.00000
24 -7.3392 1.00000
25 -7.1690 1.00000
26 -4.9859 1.00527
27 -4.4588 0.12309
28 -3.1506 -0.00000
29 -2.0523 -0.00000
30 -0.6212 -0.00000
31 -0.4815 -0.00000
32 -0.2743 -0.00000
33 -0.1510 -0.00000
34 -0.0692 -0.00000
35 0.0858 -0.00000
36 0.1569 -0.00000
37 0.2058 -0.00000
38 0.2727 -0.00000
39 0.2985 -0.00000
40 0.3413 -0.00000
41 0.3768 -0.00000
42 0.3970 -0.00000
43 0.4629 -0.00000
44 0.4725 -0.00000
45 0.4892 -0.00000
46 0.5363 -0.00000
47 0.5724 -0.00000
48 0.5786 -0.00000
49 0.5901 -0.00000
50 0.6282 -0.00000
51 0.6362 -0.00000
52 0.6748 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.173 -4.579 -1.666 -1.532 -1.675 0.653 0.489 0.663
-4.579 2.585 1.169 0.946 1.178 -0.415 -0.247 -0.423
-1.666 1.169 5.115 -0.443 -0.456 -1.626 0.144 0.218
-1.532 0.946 -0.443 2.594 -0.522 0.143 -0.584 0.171
-1.675 1.178 -0.456 -0.522 4.953 0.218 0.171 -1.547
0.653 -0.415 -1.626 0.143 0.218 0.544 -0.039 -0.090
0.489 -0.247 0.144 -0.584 0.171 -0.039 0.156 -0.049
0.663 -0.423 0.218 0.171 -1.547 -0.090 -0.049 0.509
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.292 0.067 0.258 0.058 -0.002 -0.009 -0.003
0.015 0.067 0.155 0.155 0.056 -0.043 -0.002 -0.004
-0.050 0.258 0.155 0.559 0.139 -0.005 -0.050 -0.004
0.017 0.058 0.056 0.139 0.145 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.67938 1778.17247 189.49027 203.43249 -341.46104 -317.76137
Hartree 1716.86832 2179.68173 1044.46304 104.59078 -274.96945 -228.72151
E(xc) -214.41577 -213.34496 -214.33939 0.75947 -0.00250 -0.32039
Local -3353.28300 -4497.45614 -1826.85191 -300.60248 613.65391 540.46837
n-local -86.12014 -84.18716 -95.23438 -1.83166 -3.09111 -1.55136
augment 13.17300 12.09995 16.48697 0.24685 0.63895 0.31338
Kinetic 848.85848 821.17266 881.62078 -6.57233 5.18393 7.50946
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2955867 -2.9173192 -3.4204940 0.0231259 -0.0473062 -0.0634293
in kB -0.4400095 -0.3895052 -0.4566865 0.0030876 -0.0063161 -0.0084687
external PRESSURE = -0.4287337 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.986E+02 -.579E+02 -.811E+02 0.993E+02 0.587E+02 0.792E+02 -.652E+00 -.717E+00 0.190E+01 -.403E-03 -.151E-02 -.338E-02
-.453E+02 0.300E+02 0.779E+02 0.438E+02 -.317E+02 -.769E+02 0.151E+01 0.177E+01 -.105E+01 0.338E-02 -.114E-02 -.514E-02
-.125E+03 -.128E+03 0.161E+02 0.126E+03 0.128E+03 -.161E+02 -.651E+00 -.565E+00 -.270E-01 0.480E-02 0.427E-02 -.105E-02
0.679E+02 0.169E+03 -.794E+02 -.720E+02 -.174E+03 0.824E+02 0.413E+01 0.507E+01 -.299E+01 -.168E-02 -.569E-02 0.123E-02
-.508E+02 -.112E+03 0.112E+02 0.519E+02 0.116E+03 -.115E+02 -.112E+01 -.426E+01 0.361E+00 -.658E-02 -.113E-01 0.641E-02
0.112E+03 -.163E+03 0.178E+01 -.115E+03 0.169E+03 -.236E+01 0.300E+01 -.640E+01 0.582E+00 -.409E-02 0.312E-02 0.623E-04
-.128E+02 0.251E+02 0.705E+02 0.128E+02 -.277E+02 -.754E+02 -.696E-02 0.253E+01 0.495E+01 0.558E-03 -.583E-03 -.833E-03
-.459E+02 -.362E+02 0.457E+02 0.489E+02 0.384E+02 -.499E+02 -.308E+01 -.228E+01 0.423E+01 0.606E-03 0.117E-03 -.152E-03
-.241E+02 -.454E+02 -.480E+02 0.244E+02 0.481E+02 0.530E+02 -.290E+00 -.269E+01 -.504E+01 0.707E-03 0.748E-03 -.809E-03
-.279E+02 0.733E+02 -.190E+02 0.309E+02 -.781E+02 0.198E+02 -.303E+01 0.475E+01 -.887E+00 0.258E-03 -.969E-03 -.524E-05
0.278E+02 0.629E+01 -.707E+02 -.297E+02 -.445E+01 0.757E+02 0.192E+01 -.184E+01 -.495E+01 -.620E-03 -.110E-02 0.957E-03
0.579E+02 0.414E+02 0.286E+02 -.623E+02 -.426E+02 -.319E+02 0.444E+01 0.122E+01 0.327E+01 -.819E-03 -.760E-03 -.375E-03
-.596E+02 0.742E+01 0.628E+00 0.645E+02 -.884E+01 -.575E+00 -.488E+01 0.142E+01 -.543E-01 -.256E-02 -.819E-03 0.275E-03
0.594E+01 -.381E+02 0.530E+02 -.660E+01 0.406E+02 -.577E+02 0.665E+00 -.257E+01 0.463E+01 -.345E-03 -.173E-02 0.190E-02
0.488E+01 -.462E+02 -.456E+02 -.544E+01 0.495E+02 0.498E+02 0.554E+00 -.330E+01 -.416E+01 -.716E-03 -.243E-02 -.135E-02
0.776E+02 -.138E+02 0.774E+01 -.832E+02 0.133E+02 -.839E+01 0.565E+01 0.491E+00 0.655E+00 -.129E-02 0.422E-03 -.270E-04
0.536E+01 -.552E+02 -.556E+02 -.439E+01 0.582E+02 0.603E+02 -.974E+00 -.300E+01 -.464E+01 -.998E-03 0.857E-03 0.358E-03
-.236E+01 -.543E+02 0.515E+02 0.444E+01 0.571E+02 -.559E+02 -.208E+01 -.277E+01 0.442E+01 -.538E-03 0.112E-02 -.554E-03
-.156E+03 0.120E+03 0.523E+02 0.182E+03 -.128E+03 -.719E+02 -.259E+02 0.786E+01 0.197E+02 0.293E-02 -.758E-03 -.226E-02
0.129E+03 0.164E+03 -.137E+02 -.152E+03 -.200E+03 0.170E+02 0.227E+02 0.356E+02 -.321E+01 0.563E-02 -.290E-02 -.301E-03
0.141E+03 0.553E+02 -.213E+02 -.158E+03 -.836E+02 0.213E+02 0.170E+02 0.283E+02 -.934E-01 -.119E-01 0.148E-02 -.129E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.586E+02 -.175E+02 0.853E-13 0.568E-13 -.711E-14 0.188E+02 0.586E+02 0.176E+02 -.137E-01 -.196E-01 -.180E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74967 10.22254 10.71435 0.000316 0.009993 0.006755
6.81325 10.95382 9.36282 -0.000206 0.031615 0.012791
7.54553 12.06379 9.53490 0.016264 -0.016672 -0.031849
5.02528 7.63244 11.27666 -0.000691 0.003919 -0.003554
24.52300 10.16793 9.69194 -0.004251 -0.030039 -0.006101
3.60253 11.93283 10.49637 -0.020554 0.001150 -0.003865
6.81236 10.45652 8.38359 0.004654 -0.010216 -0.000969
8.13602 12.50272 8.72442 -0.008378 -0.018336 0.010029
7.59591 12.57953 10.49845 -0.013939 0.007250 0.007353
5.61252 6.71946 11.44632 0.001810 0.004331 -0.010437
4.65693 8.00764 12.24497 0.006677 -0.001946 -0.005595
4.16128 7.39665 10.63626 0.010301 0.013707 0.005771
25.60043 9.85706 9.70378 0.007337 -0.000350 -0.000601
24.38995 10.71080 8.72960 -0.000516 0.011584 -0.017859
24.41322 10.86130 10.55506 -0.002649 0.020445 0.023277
2.51545 11.83519 10.37023 0.013545 0.007850 -0.000911
3.80340 12.51571 11.40999 0.000357 -0.011528 0.006229
4.01967 12.47025 9.62879 -0.002513 0.000919 0.011107
5.87222 8.58659 10.62397 -0.016488 -0.018649 0.010789
23.78207 9.03171 9.79493 0.002055 -0.008524 0.002055
4.14283 10.61161 10.59357 0.006869 0.003498 -0.014415
-----------------------------------------------------------------------------------
total drift: -0.014093 -0.010359 -0.005945
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7414279962 eV
energy without entropy= -111.7227960077 energy(sigma->0) = -111.73521733
d Force = 0.5787770E-05[ 0.182E-05, 0.976E-05] d Energy = 0.1243876E-04-0.665E-05
d Force =-0.2654215E-01[-0.265E-01,-0.266E-01] d Ewald =-0.2654215E-01 0.866E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8745202E-04 (-0.1097730E-02)
number of electron 54.0000018 magnetization 1.7420242
augmentation part 2.3907558 magnetization 0.1715854
free energy = -0.111741513882E+03 energy without entropy= -0.111723151388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1098558E-04 (-0.3298971E-04)
number of electron 54.0000018 magnetization 1.7418381
augmentation part 2.3917903 magnetization 0.1838261
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2567
0.2567
free energy = -0.111741524867E+03 energy without entropy= -0.111721517403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.8834164E-05 (-0.3893077E-05)
number of electron 54.0000018 magnetization 1.7418381
augmentation part 2.3917903 magnetization 0.1838261
free energy = -0.111741516033E+03 energy without entropy= -0.111722302192E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3536 2 -59.1315 3 -59.4039 4 -60.0118 5 -59.2641
6 -60.0914 7 -42.5425 8 -42.5578 9 -42.5563 10 -42.2542
11 -42.3227 12 -42.2277 13 -42.1634 14 -41.4800 15 -41.4904
16 -42.3518 17 -42.3629 18 -42.3400 19 -81.0641 20 -79.6943
21 -81.0942
E-fermi : -4.5624 XC(G=0): -0.2826 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9304 1.00000
2 -25.4718 1.00000
3 -24.4475 1.00000
4 -19.3877 1.00000
5 -17.5358 1.00000
6 -17.1575 1.00000
7 -15.7174 1.00000
8 -14.7409 1.00000
9 -13.3711 1.00000
10 -12.2543 1.00000
11 -11.9403 1.00000
12 -11.4283 1.00000
13 -11.3460 1.00000
14 -11.1644 1.00000
15 -10.9332 1.00000
16 -10.7299 1.00000
17 -10.4056 1.00000
18 -10.3557 1.00000
19 -9.5427 1.00000
20 -9.0511 1.00000
21 -8.1861 1.00000
22 -7.8773 1.00000
23 -7.8135 1.00000
24 -7.3817 1.00000
25 -7.2634 1.00000
26 -6.4550 1.00000
27 -5.3935 1.00000
28 -4.6620 0.86906
29 -2.1167 -0.00000
30 -0.7187 -0.00000
31 -0.5895 -0.00000
32 -0.3344 -0.00000
33 -0.2306 -0.00000
34 -0.1124 -0.00000
35 -0.0795 -0.00000
36 0.1422 -0.00000
37 0.1663 -0.00000
38 0.2129 -0.00000
39 0.2710 -0.00000
40 0.3046 -0.00000
41 0.3522 -0.00000
42 0.3684 -0.00000
43 0.4299 -0.00000
44 0.4720 -0.00000
45 0.4850 -0.00000
46 0.5249 -0.00000
47 0.5664 -0.00000
48 0.5766 -0.00000
49 0.5939 -0.00000
50 0.6104 -0.00000
51 0.6389 -0.00000
52 0.6546 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8387 1.00000
2 -25.3815 1.00000
3 -23.5527 1.00000
4 -19.3463 1.00000
5 -17.5063 1.00000
6 -17.1371 1.00000
7 -15.3912 1.00000
8 -14.6701 1.00000
9 -13.2687 1.00000
10 -12.2048 1.00000
11 -11.8738 1.00000
12 -11.3762 1.00000
13 -11.3117 1.00000
14 -11.1272 1.00000
15 -10.9180 1.00000
16 -10.3539 1.00000
17 -10.2605 1.00000
18 -10.0807 1.00000
19 -9.1114 1.00000
20 -8.8686 1.00000
21 -8.0035 1.00000
22 -7.7899 1.00000
23 -7.7250 1.00000
24 -7.3386 1.00000
25 -7.1675 1.00000
26 -4.9882 1.00515
27 -4.4608 0.12579
28 -3.1506 -0.00000
29 -2.0514 -0.00000
30 -0.6237 -0.00000
31 -0.4840 -0.00000
32 -0.2783 -0.00000
33 -0.1566 -0.00000
34 -0.0733 -0.00000
35 0.0815 -0.00000
36 0.1569 -0.00000
37 0.2019 -0.00000
38 0.2726 -0.00000
39 0.2964 -0.00000
40 0.3439 -0.00000
41 0.3735 -0.00000
42 0.3934 -0.00000
43 0.4573 -0.00000
44 0.4702 -0.00000
45 0.4874 -0.00000
46 0.5340 -0.00000
47 0.5728 -0.00000
48 0.5764 -0.00000
49 0.5896 -0.00000
50 0.6290 -0.00000
51 0.6352 -0.00000
52 0.6770 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.171 -4.577 -1.663 -1.532 -1.675 0.652 0.490 0.663
-4.577 2.583 1.168 0.945 1.178 -0.414 -0.247 -0.423
-1.663 1.168 5.110 -0.444 -0.456 -1.625 0.144 0.218
-1.532 0.945 -0.444 2.592 -0.521 0.144 -0.584 0.170
-1.675 1.178 -0.456 -0.521 4.955 0.218 0.171 -1.547
0.652 -0.414 -1.625 0.144 0.218 0.543 -0.039 -0.090
0.490 -0.247 0.144 -0.584 0.171 -0.039 0.156 -0.048
0.663 -0.423 0.218 0.170 -1.547 -0.090 -0.048 0.509
total augmentation occupancy for first ion, spin component: 2
0.565 -0.357 0.015 -0.049 0.018 -0.012 -0.018 -0.010
-0.357 0.291 0.066 0.256 0.058 -0.002 -0.009 -0.003
0.015 0.066 0.156 0.155 0.056 -0.043 -0.002 -0.004
-0.049 0.256 0.155 0.557 0.139 -0.005 -0.050 -0.004
0.018 0.058 0.056 0.139 0.145 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.91485 1778.10372 189.32091 203.40074 -341.31751 -317.73263
Hartree 1717.05298 2179.55799 1044.27319 104.56359 -274.89865 -228.68849
E(xc) -214.41648 -213.34499 -214.33990 0.75920 -0.00137 -0.32058
Local -3353.70281 -4497.26517 -1826.43607 -300.50963 613.44600 540.44314
n-local -86.14151 -84.21951 -95.25526 -1.82593 -3.09875 -1.53875
augment 13.17895 12.10547 16.48938 0.24316 0.63974 0.30854
Kinetic 848.90509 821.21505 881.61361 -6.59256 5.17154 7.46755
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2647762 -2.9032946 -3.3899964 0.0385688 -0.0589962 -0.0612028
in kB -0.4358959 -0.3876327 -0.4526146 0.0051495 -0.0078769 -0.0081715
external PRESSURE = -0.4253811 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.986E+02 -.579E+02 -.812E+02 0.993E+02 0.587E+02 0.793E+02 -.628E+00 -.720E+00 0.193E+01 0.147E-02 0.117E-03 0.763E-02
-.453E+02 0.300E+02 0.779E+02 0.438E+02 -.318E+02 -.768E+02 0.151E+01 0.175E+01 -.105E+01 -.112E-01 -.806E-02 0.115E-01
-.125E+03 -.128E+03 0.161E+02 0.126E+03 0.128E+03 -.161E+02 -.661E+00 -.568E+00 -.180E-01 -.980E-02 -.321E-02 0.122E-01
0.679E+02 0.169E+03 -.794E+02 -.721E+02 -.174E+03 0.824E+02 0.413E+01 0.507E+01 -.299E+01 0.618E-02 0.142E-01 -.238E-02
-.508E+02 -.112E+03 0.111E+02 0.519E+02 0.117E+03 -.115E+02 -.112E+01 -.426E+01 0.345E+00 0.151E-01 0.328E-01 -.105E-01
0.112E+03 -.163E+03 0.170E+01 -.115E+03 0.169E+03 -.229E+01 0.301E+01 -.640E+01 0.578E+00 0.151E-01 -.101E-01 0.183E-02
-.129E+02 0.252E+02 0.704E+02 0.129E+02 -.277E+02 -.754E+02 -.842E-02 0.253E+01 0.495E+01 -.136E-02 0.450E-03 0.232E-02
-.459E+02 -.362E+02 0.457E+02 0.490E+02 0.384E+02 -.499E+02 -.308E+01 -.228E+01 0.424E+01 -.567E-03 0.105E-02 0.635E-05
-.241E+02 -.454E+02 -.480E+02 0.244E+02 0.481E+02 0.530E+02 -.285E+00 -.269E+01 -.503E+01 -.159E-02 -.194E-02 0.170E-02
-.279E+02 0.733E+02 -.189E+02 0.310E+02 -.781E+02 0.198E+02 -.304E+01 0.475E+01 -.883E+00 0.156E-03 0.164E-02 0.237E-03
0.278E+02 0.631E+01 -.707E+02 -.297E+02 -.448E+01 0.757E+02 0.192E+01 -.184E+01 -.495E+01 0.127E-02 0.321E-02 -.128E-02
0.579E+02 0.413E+02 0.287E+02 -.623E+02 -.426E+02 -.319E+02 0.445E+01 0.122E+01 0.327E+01 0.110E-02 0.147E-02 0.534E-04
-.596E+02 0.741E+01 0.654E+00 0.645E+02 -.882E+01 -.603E+00 -.488E+01 0.142E+01 -.510E-01 0.439E-02 0.287E-02 -.514E-03
0.593E+01 -.380E+02 0.530E+02 -.659E+01 0.406E+02 -.576E+02 0.663E+00 -.256E+01 0.462E+01 0.118E-02 0.341E-02 -.178E-02
0.489E+01 -.462E+02 -.456E+02 -.545E+01 0.495E+02 0.498E+02 0.554E+00 -.330E+01 -.416E+01 0.163E-02 0.438E-02 0.110E-02
0.776E+02 -.138E+02 0.773E+01 -.832E+02 0.133E+02 -.839E+01 0.565E+01 0.491E+00 0.656E+00 0.211E-02 -.154E-02 0.195E-03
0.536E+01 -.552E+02 -.556E+02 -.439E+01 0.582E+02 0.603E+02 -.975E+00 -.299E+01 -.464E+01 0.302E-02 -.186E-02 -.431E-03
-.238E+01 -.544E+02 0.515E+02 0.445E+01 0.571E+02 -.559E+02 -.208E+01 -.277E+01 0.442E+01 0.211E-02 -.256E-02 0.103E-02
-.156E+03 0.120E+03 0.522E+02 0.182E+03 -.127E+03 -.718E+02 -.259E+02 0.784E+01 0.197E+02 0.887E-02 0.242E-01 -.649E-02
0.129E+03 0.164E+03 -.137E+02 -.152E+03 -.200E+03 0.169E+02 0.227E+02 0.356E+02 -.319E+01 -.137E-01 0.140E-01 0.133E-03
0.141E+03 0.553E+02 -.211E+02 -.158E+03 -.836E+02 0.211E+02 0.170E+02 0.283E+02 -.522E-01 0.241E-01 -.799E-02 0.391E-01
-----------------------------------------------------------------------------------------------
-.189E+02 -.586E+02 -.177E+02 -.568E-13 0.568E-13 0.213E-13 0.188E+02 0.586E+02 0.176E+02 0.496E-01 0.666E-01 0.557E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74936 10.22321 10.71447 0.002011 -0.006683 -0.002749
6.81336 10.95400 9.36296 -0.002239 0.020833 0.007242
7.54589 12.06365 9.53453 0.004766 -0.018337 -0.010787
5.02532 7.63249 11.27672 0.001153 0.001776 -0.004475
24.52295 10.16773 9.69241 -0.002389 -0.029974 -0.024437
3.60219 11.93301 10.49645 -0.013663 0.006052 -0.004308
6.81275 10.45581 8.38398 0.003613 -0.008275 0.003610
8.13614 12.50183 8.72452 0.004880 -0.008813 -0.006231
7.59546 12.57967 10.49797 -0.011339 0.009050 0.006166
5.61303 6.71965 11.44554 -0.001523 0.002999 -0.008827
4.65703 8.00696 12.24528 0.006219 -0.001445 -0.004133
4.16140 7.39717 10.63618 0.007467 0.011113 0.005826
25.60058 9.85702 9.70360 0.003006 0.001817 -0.000022
24.38997 10.71084 8.72933 0.000363 0.002712 -0.001041
24.41306 10.86140 10.55512 -0.004345 0.019633 0.025275
2.51528 11.83545 10.37025 0.008153 0.007328 -0.001529
3.80313 12.51531 11.41049 -0.000977 -0.011719 0.004712
4.01958 12.47093 9.62917 -0.005091 0.000828 0.013230
5.87205 8.58686 10.62440 -0.010989 -0.001821 0.010405
23.78232 9.03129 9.79491 0.007101 0.000489 0.002736
4.14268 10.61183 10.59272 0.003822 0.002438 -0.010665
-----------------------------------------------------------------------------------
total drift: -0.008111 -0.010771 -0.009483
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7415160330 eV
energy without entropy= -111.7223021918 energy(sigma->0) = -111.73511142
d Force = 0.1040114E-03[ 0.753E-04, 0.133E-03] d Energy = 0.8803686E-04 0.160E-04
d Force = 0.2632729E-02[ 0.292E-02, 0.235E-02] d Ewald = 0.2632713E-02 0.170E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000088 1 .order -0.000104 -0.000133 -0.000075
(g-gl).g = 0.457E-03 g.g = 0.428E-03 gl.gl = 0.713E-03
g(Force) = 0.428E-03 g(Stress)= 0.000E+00 ortho =-0.271E-04
gamma = 0.64136
trial = 0.32317
opt step = 0.74795 (harmonic = 0.74795) maximal distance =0.00157883
next E = -111.741582 (d E = -0.00015)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2952836E-04 (-0.1890108E-02)
number of electron 54.0000016 magnetization 1.7423391
augmentation part 2.3904885 magnetization 0.1678103
free energy = -0.111741554396E+03 energy without entropy= -0.111723702300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2706989E-04 (-0.7166391E-04)
number of electron 54.0000016 magnetization 1.7420218
augmentation part 2.3924709 magnetization 0.1900753
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2624
0.2624
free energy = -0.111741527326E+03 energy without entropy= -0.111720652284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2684749E-04 (-0.1212136E-04)
number of electron 54.0000016 magnetization 1.7419592
augmentation part 2.3915718 magnetization 0.1821029
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2909
0.2909 0.2909
free energy = -0.111741500478E+03 energy without entropy= -0.111721850400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1591150E-04 (-0.2037806E-05)
number of electron 54.0000016 magnetization 1.7419291
augmentation part 2.3912116 magnetization 0.1777468
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2939
0.3460 0.3460 0.1898
free energy = -0.111741516390E+03 energy without entropy= -0.111722381544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8520746E-05 (-0.1900050E-06)
number of electron 54.0000016 magnetization 1.7419291
augmentation part 2.3912116 magnetization 0.1777468
free energy = -0.111741507869E+03 energy without entropy= -0.111722614569E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3537 2 -59.1310 3 -59.4020 4 -60.0100 5 -59.2660
6 -60.0919 7 -42.5397 8 -42.5672 9 -42.5547 10 -42.2531
11 -42.3225 12 -42.2272 13 -42.1628 14 -41.4744 15 -41.4903
16 -42.3548 17 -42.3632 18 -42.3387 19 -81.0623 20 -79.6947
21 -81.0953
E-fermi : -4.5629 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 -25.9304 1.00000
2 -25.4718 1.00000
3 -24.4482 1.00000
4 -19.3894 1.00000
5 -17.5358 1.00000
6 -17.1566 1.00000
7 -15.7160 1.00000
8 -14.7412 1.00000
9 -13.3705 1.00000
10 -12.2537 1.00000
11 -11.9428 1.00000
12 -11.4281 1.00000
13 -11.3475 1.00000
14 -11.1640 1.00000
15 -10.9343 1.00000
16 -10.7295 1.00000
17 -10.4045 1.00000
18 -10.3535 1.00000
19 -9.5437 1.00000
20 -9.0521 1.00000
21 -8.1854 1.00000
22 -7.8757 1.00000
23 -7.8138 1.00000
24 -7.3813 1.00000
25 -7.2627 1.00000
26 -6.4556 1.00000
27 -5.3939 1.00000
28 -4.6631 0.87067
29 -2.1153 -0.00000
30 -0.7168 -0.00000
31 -0.5883 -0.00000
32 -0.3336 -0.00000
33 -0.2270 -0.00000
34 -0.1100 -0.00000
35 -0.0772 -0.00000
36 0.1405 -0.00000
37 0.1668 -0.00000
38 0.2148 -0.00000
39 0.2708 -0.00000
40 0.3061 -0.00000
41 0.3485 -0.00000
42 0.3706 -0.00000
43 0.4373 -0.00000
44 0.4714 -0.00000
45 0.4905 -0.00000
46 0.5242 -0.00000
47 0.5658 -0.00000
48 0.5768 -0.00000
49 0.5906 -0.00000
50 0.6089 -0.00000
51 0.6388 -0.00000
52 0.6547 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8386 1.00000
2 -25.3815 1.00000
3 -23.5531 1.00000
4 -19.3481 1.00000
5 -17.5063 1.00000
6 -17.1362 1.00000
7 -15.3898 1.00000
8 -14.6702 1.00000
9 -13.2681 1.00000
10 -12.2042 1.00000
11 -11.8764 1.00000
12 -11.3763 1.00000
13 -11.3129 1.00000
14 -11.1268 1.00000
15 -10.9191 1.00000
16 -10.3527 1.00000
17 -10.2585 1.00000
18 -10.0796 1.00000
19 -9.1123 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.005
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pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
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total augmentation occupancy for first ion, spin component: 1
9.168 -4.576 -1.658 -1.534 -1.678 0.650 0.490 0.665
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total augmentation occupancy for first ion, spin component: 2
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0.015 0.067 0.155 0.156 0.056 -0.043 -0.002 -0.004
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.22377 1778.01238 189.09899 203.35899 -341.12877 -317.69486
Hartree 1717.12913 2179.60308 1044.22361 104.50489 -274.76786 -228.70633
E(xc) -214.41806 -213.34547 -214.34254 0.75862 0.00005 -0.32215
Local -3354.04280 -4497.24317 -1826.20616 -300.39970 613.04975 540.55377
n-local -86.12222 -84.22919 -95.23960 -1.82797 -3.12034 -1.49181
augment 13.17363 12.10553 16.48653 0.24333 0.64803 0.29090
Kinetic 848.87174 821.22865 881.62357 -6.57755 5.24316 7.32337
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2406543 -2.9240326 -3.4114523 0.0606184 -0.0759905 -0.0471105
in kB -0.4326752 -0.3904016 -0.4554793 0.0080935 -0.0101459 -0.0062900
external PRESSURE = -0.4261854 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.986E+02 -.579E+02 -.813E+02 0.993E+02 0.586E+02 0.793E+02 -.624E+00 -.756E+00 0.191E+01 -.748E-03 -.699E-03 0.435E-02
-.452E+02 0.301E+02 0.779E+02 0.437E+02 -.318E+02 -.768E+02 0.151E+01 0.174E+01 -.106E+01 -.654E-02 -.264E-02 0.179E-02
-.125E+03 -.128E+03 0.161E+02 0.126E+03 0.128E+03 -.161E+02 -.674E+00 -.570E+00 -.581E-02 -.601E-02 0.453E-02 0.104E-01
0.680E+02 0.169E+03 -.794E+02 -.721E+02 -.174E+03 0.824E+02 0.413E+01 0.507E+01 -.299E+01 -.264E-03 0.545E-02 0.788E-03
-.507E+02 -.112E+03 0.111E+02 0.518E+02 0.117E+03 -.114E+02 -.112E+01 -.426E+01 0.320E+00 0.259E-02 0.101E-01 -.237E-01
0.112E+03 -.163E+03 0.162E+01 -.115E+03 0.169E+03 -.219E+01 0.301E+01 -.640E+01 0.572E+00 0.900E-02 -.386E-02 -.154E-02
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-.460E+02 -.362E+02 0.457E+02 0.491E+02 0.384E+02 -.500E+02 -.309E+01 -.228E+01 0.425E+01 0.371E-04 0.276E-02 -.760E-03
-.241E+02 -.454E+02 -.480E+02 0.243E+02 0.481E+02 0.530E+02 -.279E+00 -.269E+01 -.503E+01 -.207E-03 -.418E-03 0.142E-02
-.280E+02 0.733E+02 -.189E+02 0.310E+02 -.781E+02 0.197E+02 -.304E+01 0.475E+01 -.877E+00 -.640E-03 -.225E-04 0.104E-02
0.278E+02 0.635E+01 -.707E+02 -.297E+02 -.452E+01 0.757E+02 0.192E+01 -.183E+01 -.495E+01 -.120E-04 0.220E-02 -.809E-03
0.579E+02 0.413E+02 0.287E+02 -.624E+02 -.425E+02 -.319E+02 0.445E+01 0.122E+01 0.328E+01 -.176E-03 -.126E-03 0.182E-03
-.596E+02 0.739E+01 0.684E+00 0.645E+02 -.880E+01 -.640E+00 -.488E+01 0.142E+01 -.474E-01 -.260E-04 0.157E-02 -.201E-03
0.593E+01 -.380E+02 0.529E+02 -.658E+01 0.405E+02 -.575E+02 0.660E+00 -.256E+01 0.460E+01 -.615E-03 -.590E-04 0.321E-03
0.490E+01 -.462E+02 -.456E+02 -.547E+01 0.496E+02 0.498E+02 0.555E+00 -.331E+01 -.416E+01 0.173E-02 0.899E-03 -.179E-02
0.776E+02 -.138E+02 0.773E+01 -.833E+02 0.133E+02 -.839E+01 0.565E+01 0.491E+00 0.657E+00 0.368E-03 -.130E-02 -.243E-03
0.536E+01 -.552E+02 -.557E+02 -.439E+01 0.581E+02 0.603E+02 -.975E+00 -.299E+01 -.464E+01 0.201E-02 -.547E-04 -.359E-03
-.239E+01 -.544E+02 0.514E+02 0.446E+01 0.572E+02 -.558E+02 -.209E+01 -.277E+01 0.441E+01 0.134E-02 -.187E-02 -.125E-03
-.156E+03 0.119E+03 0.520E+02 0.182E+03 -.127E+03 -.717E+02 -.259E+02 0.782E+01 0.197E+02 0.860E-02 0.533E-02 -.185E-01
0.129E+03 0.164E+03 -.136E+02 -.152E+03 -.200E+03 0.168E+02 0.226E+02 0.356E+02 -.317E+01 -.185E-01 0.216E-01 -.735E-03
0.141E+03 0.554E+02 -.208E+02 -.158E+03 -.837E+02 0.207E+02 0.170E+02 0.283E+02 -.238E-03 0.648E-02 -.115E-01 0.491E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.586E+02 -.177E+02 0.853E-13 0.114E-12 0.107E-13 0.188E+02 0.585E+02 0.177E+02 -.269E-02 0.328E-01 0.203E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74894 10.22408 10.71462 0.010225 -0.023002 0.000044
6.81351 10.95423 9.36314 -0.008673 0.002398 -0.002996
7.54637 12.06347 9.53404 -0.010835 -0.021435 0.016609
5.02537 7.63255 11.27680 0.005327 0.001401 -0.007119
24.52288 10.16746 9.69302 -0.000943 -0.017781 -0.040167
3.60174 11.93325 10.49656 -0.002891 0.009952 -0.005604
6.81325 10.45487 8.38448 0.003389 -0.004125 0.009605
8.13630 12.50065 8.72465 0.023867 0.004731 -0.029427
7.59486 12.57985 10.49734 -0.008091 0.011558 0.005412
5.61370 6.71989 11.44451 -0.004925 0.001062 -0.007322
4.65715 8.00607 12.24568 0.006171 -0.000234 -0.002033
4.16155 7.39784 10.63606 0.004011 0.007996 0.005350
25.60077 9.85698 9.70336 -0.001284 0.001998 -0.002885
24.39000 10.71089 8.72899 0.003932 -0.011612 0.017897
24.41285 10.86153 10.55519 -0.006518 0.020734 0.027266
2.51506 11.83580 10.37029 0.001669 0.006682 -0.002772
3.80279 12.51478 11.41115 -0.001764 -0.012497 0.002782
4.01946 12.47183 9.62966 -0.008552 0.000361 0.016654
5.87182 8.58722 10.62495 -0.008406 0.018490 0.009013
23.78264 9.03074 9.79489 0.007903 -0.000693 0.001053
4.14248 10.61212 10.59160 -0.003612 0.004015 -0.011361
-----------------------------------------------------------------------------------
total drift: -0.007604 -0.011836 -0.007099
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7415078689 eV
energy without entropy= -111.7226145689 energy(sigma->0) = -111.73521010
d Force = 0.5830388E-04[ 0.176E-04, 0.990E-04] d Energy =-0.8164101E-05 0.665E-04
d Force = 0.4335478E-02[ 0.483E-02, 0.384E-02] d Ewald = 0.4335440E-02 0.380E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1246366E-03 (-0.2068828E-02)
number of electron 54.0000015 magnetization 1.7419836
augmentation part 2.3911238 magnetization 0.1734300
free energy = -0.111741641026E+03 energy without entropy= -0.111723078293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4293303E-04 (-0.5297336E-04)
number of electron 54.0000015 magnetization 1.7418146
augmentation part 2.3915883 magnetization 0.1787425
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4952
0.4952
free energy = -0.111741683959E+03 energy without entropy= -0.111722374577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1755406E-04 (-0.5006247E-05)
number of electron 54.0000015 magnetization 1.7418144
augmentation part 2.3910617 magnetization 0.1741207
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0011
1.6038 0.3985
free energy = -0.111741666405E+03 energy without entropy= -0.111723081078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2859150E-05 (-0.3700394E-05)
number of electron 54.0000015 magnetization 1.7418144
augmentation part 2.3910617 magnetization 0.1741207
free energy = -0.111741669264E+03 energy without entropy= -0.111723527313E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3546 2 -59.1290 3 -59.3998 4 -60.0098 5 -59.2694
6 -60.0904 7 -42.5400 8 -42.5610 9 -42.5552 10 -42.2537
11 -42.3220 12 -42.2291 13 -42.1625 14 -41.4860 15 -41.4688
16 -42.3561 17 -42.3631 18 -42.3425 19 -81.0661 20 -79.6924
21 -81.0953
E-fermi : -4.5628 XC(G=0): -0.2783 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9319 1.00000
2 -25.4735 1.00000
3 -24.4494 1.00000
4 -19.3911 1.00000
5 -17.5377 1.00000
6 -17.1580 1.00000
7 -15.7131 1.00000
8 -14.7390 1.00000
9 -13.3710 1.00000
10 -12.2553 1.00000
11 -11.9425 1.00000
12 -11.4294 1.00000
13 -11.3485 1.00000
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15 -10.9360 1.00000
16 -10.7290 1.00000
17 -10.4061 1.00000
18 -10.3502 1.00000
19 -9.5435 1.00000
20 -9.0506 1.00000
21 -8.1864 1.00000
22 -7.8760 1.00000
23 -7.8141 1.00000
24 -7.3824 1.00000
25 -7.2634 1.00000
26 -6.4533 1.00000
27 -5.3916 1.00000
28 -4.6643 0.87410
29 -2.1121 -0.00000
30 -0.7180 -0.00000
31 -0.5904 -0.00000
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33 -0.2299 -0.00000
34 -0.1137 -0.00000
35 -0.0767 -0.00000
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50 0.6185 -0.00000
51 0.6480 -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 -25.8403 1.00000
2 -25.3832 1.00000
3 -23.5552 1.00000
4 -19.3498 1.00000
5 -17.5082 1.00000
6 -17.1376 1.00000
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12 -11.3775 1.00000
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20 -8.8677 1.00000
21 -8.0037 1.00000
22 -7.7888 1.00000
23 -7.7257 1.00000
24 -7.3390 1.00000
25 -7.1676 1.00000
26 -4.9877 1.00525
27 -4.4594 0.12066
28 -3.1535 -0.00000
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31 -0.4768 -0.00000
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48 0.5875 -0.00000
49 0.5977 -0.00000
50 0.6317 -0.00000
51 0.6381 -0.00000
52 0.6717 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.005
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0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
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0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
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total augmentation occupancy for first ion, spin component: 1
9.171 -4.578 -1.665 -1.535 -1.676 0.652 0.490 0.664
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-1.665 1.170 5.109 -0.446 -0.455 -1.624 0.145 0.218
-1.535 0.948 -0.446 2.594 -0.516 0.145 -0.584 0.168
-1.676 1.179 -0.455 -0.516 4.956 0.217 0.169 -1.547
0.652 -0.414 -1.624 0.145 0.217 0.543 -0.040 -0.090
0.490 -0.248 0.145 -0.584 0.169 -0.040 0.156 -0.048
0.664 -0.423 0.218 0.168 -1.547 -0.090 -0.048 0.509
total augmentation occupancy for first ion, spin component: 2
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0.014 0.067 0.156 0.156 0.056 -0.043 -0.002 -0.004
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-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.40548 1778.26650 188.86870 203.40995 -341.17838 -317.57238
Hartree 1717.18502 2179.80790 1044.32998 104.44104 -274.76084 -228.65898
E(xc) -214.42090 -213.34812 -214.34759 0.75830 0.00153 -0.32519
Local -3354.24024 -4497.67795 -1826.20211 -300.37820 613.02439 540.44737
n-local -86.10375 -84.20253 -95.21072 -1.83275 -3.12912 -1.46472
augment 13.16631 12.10090 16.48300 0.24561 0.65558 0.27752
Kinetic 848.83611 821.20919 881.65703 -6.55252 5.31278 7.24025
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2278144 -2.8999534 -3.4775614 0.0914448 -0.0740437 -0.0561249
in kB -0.4309609 -0.3871866 -0.4643058 0.0122092 -0.0098859 -0.0074935
external PRESSURE = -0.4274845 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.985E+02 -.580E+02 -.812E+02 0.992E+02 0.587E+02 0.794E+02 -.648E+00 -.759E+00 0.186E+01 -.589E-03 -.560E-02 -.102E-01
-.451E+02 0.301E+02 0.779E+02 0.436E+02 -.318E+02 -.768E+02 0.152E+01 0.172E+01 -.106E+01 0.118E-01 0.609E-02 -.200E-01
-.125E+03 -.128E+03 0.161E+02 0.126E+03 0.128E+03 -.160E+02 -.674E+00 -.553E+00 -.903E-02 0.110E-01 0.110E-01 -.865E-02
0.679E+02 0.169E+03 -.794E+02 -.721E+02 -.174E+03 0.824E+02 0.413E+01 0.508E+01 -.298E+01 -.798E-02 -.174E-01 0.319E-02
-.507E+02 -.112E+03 0.111E+02 0.518E+02 0.117E+03 -.114E+02 -.112E+01 -.425E+01 0.328E+00 -.243E-01 -.467E-01 -.196E-02
0.112E+03 -.163E+03 0.153E+01 -.115E+03 0.169E+03 -.209E+01 0.302E+01 -.640E+01 0.572E+00 -.171E-01 0.160E-01 -.523E-02
-.129E+02 0.253E+02 0.704E+02 0.129E+02 -.278E+02 -.753E+02 -.128E-01 0.254E+01 0.494E+01 0.135E-02 -.114E-03 -.427E-02
-.460E+02 -.361E+02 0.457E+02 0.491E+02 0.384E+02 -.500E+02 -.309E+01 -.228E+01 0.424E+01 0.146E-02 0.180E-02 -.142E-02
-.240E+02 -.455E+02 -.479E+02 0.243E+02 0.482E+02 0.530E+02 -.274E+00 -.270E+01 -.503E+01 0.292E-02 0.308E-02 -.924E-03
-.280E+02 0.734E+02 -.188E+02 0.310E+02 -.781E+02 0.197E+02 -.304E+01 0.475E+01 -.872E+00 -.622E-03 -.303E-02 0.760E-03
0.278E+02 0.639E+01 -.708E+02 -.297E+02 -.456E+01 0.757E+02 0.192E+01 -.183E+01 -.496E+01 -.220E-02 -.309E-02 0.139E-02
0.579E+02 0.413E+02 0.287E+02 -.624E+02 -.425E+02 -.320E+02 0.445E+01 0.122E+01 0.328E+01 -.209E-02 -.309E-02 -.243E-03
-.596E+02 0.736E+01 0.682E+00 0.645E+02 -.877E+01 -.639E+00 -.488E+01 0.141E+01 -.481E-01 -.852E-02 -.350E-02 0.409E-03
0.593E+01 -.380E+02 0.529E+02 -.658E+01 0.406E+02 -.575E+02 0.659E+00 -.256E+01 0.460E+01 -.238E-02 -.644E-02 0.422E-02
0.491E+01 -.462E+02 -.455E+02 -.547E+01 0.495E+02 0.497E+02 0.554E+00 -.329E+01 -.415E+01 -.141E-02 -.759E-02 -.463E-02
0.776E+02 -.138E+02 0.773E+01 -.833E+02 0.133E+02 -.839E+01 0.566E+01 0.492E+00 0.657E+00 -.383E-02 0.136E-02 -.596E-03
0.537E+01 -.551E+02 -.557E+02 -.439E+01 0.581E+02 0.604E+02 -.976E+00 -.298E+01 -.464E+01 -.317E-02 0.386E-02 0.294E-03
-.241E+01 -.544E+02 0.514E+02 0.449E+01 0.572E+02 -.558E+02 -.209E+01 -.277E+01 0.441E+01 -.214E-02 0.259E-02 -.225E-02
-.156E+03 0.119E+03 0.519E+02 0.182E+03 -.127E+03 -.715E+02 -.259E+02 0.780E+01 0.196E+02 0.277E-02 -.417E-01 -.176E-01
0.129E+03 0.165E+03 -.137E+02 -.152E+03 -.200E+03 0.169E+02 0.226E+02 0.356E+02 -.318E+01 0.388E-02 0.102E-02 -.218E-02
0.141E+03 0.554E+02 -.204E+02 -.158E+03 -.837E+02 0.204E+02 0.169E+02 0.283E+02 0.650E-01 -.366E-01 -.717E-03 -.897E-02
-----------------------------------------------------------------------------------------------
-.187E+02 -.585E+02 -.176E+02 0.284E-13 -.853E-13 0.284E-13 0.188E+02 0.586E+02 0.177E+02 -.778E-01 -.921E-01 -.789E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74882 10.22432 10.71473 0.005724 -0.006082 0.006856
6.81346 10.95446 9.36323 -0.023800 -0.029551 -0.007140
7.54654 12.06290 9.53399 0.007285 0.012712 0.011443
5.02551 7.63262 11.27672 0.006900 0.004843 -0.002316
24.52281 10.16690 9.69271 -0.000241 0.019761 -0.000590
3.60133 11.93363 10.49654 0.006936 -0.000101 0.002375
6.81372 10.45406 8.38506 0.003617 -0.001617 0.009169
8.13690 12.49982 8.72417 0.018630 0.000547 -0.019105
7.59423 12.58022 10.49695 -0.006177 0.009627 0.002675
5.61413 6.72011 11.44356 -0.004120 -0.002128 -0.006902
4.65737 8.00537 12.24595 0.007213 -0.000368 -0.002046
4.16176 7.39853 10.63608 -0.001418 0.004963 0.001234
25.60090 9.85698 9.70312 -0.001383 0.000353 -0.004566
24.39011 10.71070 8.72907 0.003243 -0.014857 0.011137
24.41255 10.86204 10.55578 -0.001529 -0.000660 -0.001845
2.51492 11.83620 10.37026 -0.006061 0.005963 -0.004580
3.80248 12.51412 11.41173 -0.001465 -0.010502 0.002832
4.01919 12.47254 9.63038 -0.005311 0.006676 0.008352
5.87148 8.58786 10.62557 -0.003795 0.010187 0.001863
23.78304 9.03029 9.79490 -0.002336 -0.010224 -0.003539
4.14225 10.61243 10.59050 -0.001913 0.000459 -0.005305
-----------------------------------------------------------------------------------
total drift: -0.014020 -0.012974 -0.000349
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7416692644 eV
energy without entropy= -111.7235273126 energy(sigma->0) = -111.73562195
d Force = 0.1253529E-03[ 0.646E-04, 0.186E-03] d Energy = 0.1613955E-03-0.360E-04
d Force =-0.2055352E+00[-0.205E+00,-0.206E+00] d Ewald =-0.2055353E+00 0.854E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000161 1 .order -0.000125 -0.000186 -0.000065
(g-gl).g = 0.350E-03 g.g = 0.422E-03 gl.gl = 0.428E-03
g(Force) = 0.422E-03 g(Stress)= 0.000E+00 ortho = 0.414E-04
gamma = 0.81731
trial = 0.40813
opt step = 0.62494 (harmonic = 0.62494) maximal distance =0.00109647
next E = -111.741650 (d E = -0.00014)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2514852E-04 (-0.5894983E-03)
number of electron 54.0000014 magnetization 1.7411190
augmentation part 2.3925309 magnetization 0.1884229
free energy = -0.111741691554E+03 energy without entropy= -0.111721176876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2722578E-03 (-0.8395304E-04)
number of electron 54.0000014 magnetization 1.7416022
augmentation part 2.3892822 magnetization 0.1554728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3116
0.3116
free energy = -0.111741419296E+03 energy without entropy= -0.111725734815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1260538E-03 (-0.2990839E-04)
number of electron 54.0000014 magnetization 1.7416452
augmentation part 2.3902726 magnetization 0.1625343
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2137
0.2137 0.2137
free energy = -0.111741545350E+03 energy without entropy= -0.111724297396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1180026E-04 (-0.2024489E-05)
number of electron 54.0000014 magnetization 1.7417109
augmentation part 2.3905013 magnetization 0.1651274
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4642
0.6817 0.3555 0.3555
free energy = -0.111741557150E+03 energy without entropy= -0.111723996888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3587355E-04 (-0.3321831E-05)
number of electron 54.0000014 magnetization 1.7414745
augmentation part 2.3911390 magnetization 0.1729236
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8401
2.0061 0.6620 0.3462 0.3462
free energy = -0.111741521276E+03 energy without entropy= -0.111722979111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5896986E-04 (-0.6456728E-05)
number of electron 54.0000014 magnetization 1.7414164
augmentation part 2.3910851 magnetization 0.1722785
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6562
1.5699 0.7113 0.3440 0.3440 0.3120
free energy = -0.111741462307E+03 energy without entropy= -0.111723068497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3072551E-04 (-0.1792213E-05)
number of electron 54.0000014 magnetization 1.7420465
augmentation part 2.3911770 magnetization 0.1738123
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2335
2.5574 2.5574 0.3405 0.3405 0.8027 0.8027
free energy = -0.111741493032E+03 energy without entropy= -0.111722987690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1067956E-03 (-0.8593009E-04)
number of electron 54.0000014 magnetization 1.7420153
augmentation part 2.3910999 magnetization 0.1736655
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
2.5332 2.5332 0.9035 0.9035 0.3399 0.3399 0.5924
free energy = -0.111741386237E+03 energy without entropy= -0.111722837664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2674593E-03 (-0.6101666E-05)
number of electron 54.0000014 magnetization 1.7421292
augmentation part 2.3911498 magnetization 0.1735103
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
2.5381 2.5381 1.1507 1.1507 0.3402 0.3402 0.6723 0.5862
free energy = -0.111741653696E+03 energy without entropy= -0.111723119292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4730140E-04 (-0.1486532E-05)
number of electron 54.0000014 magnetization 1.7420557
augmentation part 2.3912770 magnetization 0.1747047
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
2.4975 2.4975 1.7039 1.0492 1.0492 0.3402 0.3402 0.6783 0.5431
free energy = -0.111741700997E+03 energy without entropy= -0.111722961348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 11) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3022708E-04 (-0.9496165E-06)
number of electron 54.0000014 magnetization 1.7419544
augmentation part 2.3913472 magnetization 0.1753864
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
2.5208 2.5208 2.1767 1.0902 1.0902 0.3402 0.3402 0.7835 0.6566 0.5612
free energy = -0.111741731224E+03 energy without entropy= -0.111722899770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 12) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2614260E-05 (-0.7387720E-06)
number of electron 54.0000014 magnetization 1.7419544
augmentation part 2.3913472 magnetization 0.1753864
free energy = -0.111741733839E+03 energy without entropy= -0.111722911596E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3536 2 -59.1289 3 -59.3994 4 -60.0103 5 -59.2697
6 -60.0892 7 -42.5396 8 -42.5583 9 -42.5543 10 -42.2543
11 -42.3219 12 -42.2304 13 -42.1632 14 -41.4800 15 -41.4698
16 -42.3564 17 -42.3622 18 -42.3434 19 -81.0668 20 -79.6952
21 -81.0920
E-fermi : -4.5637 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 -25.9314 1.00000
2 -25.4731 1.00000
3 -24.4524 1.00000
4 -19.3923 1.00000
5 -17.5381 1.00000
6 -17.1583 1.00000
7 -15.7120 1.00000
8 -14.7377 1.00000
9 -13.3706 1.00000
10 -12.2552 1.00000
11 -11.9421 1.00000
12 -11.4293 1.00000
13 -11.3485 1.00000
14 -11.1661 1.00000
15 -10.9365 1.00000
16 -10.7297 1.00000
17 -10.4068 1.00000
18 -10.3490 1.00000
19 -9.5456 1.00000
20 -9.0493 1.00000
21 -8.1862 1.00000
22 -7.8753 1.00000
23 -7.8134 1.00000
24 -7.3828 1.00000
25 -7.2626 1.00000
26 -6.4539 1.00000
27 -5.3931 1.00000
28 -4.6639 0.87082
29 -2.1104 -0.00000
30 -0.7221 -0.00000
31 -0.5919 -0.00000
32 -0.3398 -0.00000
33 -0.2376 -0.00000
34 -0.1182 -0.00000
35 -0.0804 -0.00000
36 0.1369 -0.00000
37 0.1631 -0.00000
38 0.2117 -0.00000
39 0.2679 -0.00000
40 0.2968 -0.00000
41 0.3419 -0.00000
42 0.3573 -0.00000
43 0.4140 -0.00000
44 0.4599 -0.00000
45 0.4646 -0.00000
46 0.5196 -0.00000
47 0.5532 -0.00000
48 0.5652 -0.00000
49 0.5779 -0.00000
50 0.6117 -0.00000
51 0.6317 -0.00000
52 0.6537 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8398 1.00000
2 -25.3827 1.00000
3 -23.5583 1.00000
4 -19.3510 1.00000
5 -17.5086 1.00000
6 -17.1378 1.00000
7 -15.3859 1.00000
8 -14.6668 1.00000
9 -13.2684 1.00000
10 -12.2058 1.00000
11 -11.8757 1.00000
12 -11.3774 1.00000
13 -11.3140 1.00000
14 -11.1289 1.00000
15 -10.9213 1.00000
16 -10.3550 1.00000
17 -10.2536 1.00000
18 -10.0797 1.00000
19 -9.1145 1.00000
20 -8.8663 1.00000
21 -8.0038 1.00000
22 -7.7884 1.00000
23 -7.7248 1.00000
24 -7.3391 1.00000
25 -7.1668 1.00000
26 -4.9888 1.00522
27 -4.4615 0.12396
28 -3.1533 -0.00000
29 -2.0448 -0.00000
30 -0.6182 -0.00000
31 -0.4760 -0.00000
32 -0.2699 -0.00000
33 -0.1437 -0.00000
34 -0.0595 -0.00000
35 0.0923 -0.00000
36 0.1631 -0.00000
37 0.2174 -0.00000
38 0.2756 -0.00000
39 0.3082 -0.00000
40 0.3480 -0.00000
41 0.3867 -0.00000
42 0.4104 -0.00000
43 0.4732 -0.00000
44 0.4892 -0.00000
45 0.5012 -0.00000
46 0.5483 -0.00000
47 0.5879 -0.00000
48 0.5922 -0.00000
49 0.6019 -0.00000
50 0.6336 -0.00000
51 0.6503 -0.00000
52 0.6782 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.171 -4.578 -1.668 -1.535 -1.674 0.653 0.490 0.663
-4.578 2.584 1.172 0.948 1.178 -0.415 -0.248 -0.423
-1.668 1.172 5.112 -0.446 -0.455 -1.625 0.146 0.218
-1.535 0.948 -0.446 2.594 -0.515 0.145 -0.584 0.168
-1.674 1.178 -0.455 -0.515 4.954 0.217 0.169 -1.547
0.653 -0.415 -1.625 0.145 0.217 0.543 -0.040 -0.090
0.490 -0.248 0.146 -0.584 0.169 -0.040 0.156 -0.048
0.663 -0.423 0.218 0.168 -1.547 -0.090 -0.048 0.509
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.291 0.067 0.258 0.058 -0.002 -0.009 -0.003
0.015 0.067 0.156 0.156 0.056 -0.043 -0.002 -0.004
-0.050 0.258 0.156 0.559 0.139 -0.005 -0.050 -0.004
0.017 0.058 0.056 0.139 0.144 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.50179 1778.40125 188.74652 203.43701 -341.20481 -317.50726
Hartree 1717.37547 2179.69313 1044.19647 104.43304 -274.85502 -228.50780
E(xc) -214.42184 -213.34930 -214.34800 0.75861 0.00079 -0.32313
Local -3354.54714 -4497.64831 -1825.90857 -300.36637 613.27179 540.07358
n-local -86.14006 -84.21730 -95.23774 -1.82905 -3.10233 -1.51513
augment 13.17617 12.10389 16.48906 0.24324 0.64210 0.29875
Kinetic 848.90893 821.22119 881.66579 -6.56924 5.16725 7.42011
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2025343 -2.8513064 -3.4523285 0.1072378 -0.0802151 -0.0608603
in kB -0.4275857 -0.3806915 -0.4609369 0.0143178 -0.0107099 -0.0081257
external PRESSURE = -0.4230714 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.985E+02 -.580E+02 -.813E+02 0.992E+02 0.588E+02 0.794E+02 -.634E+00 -.734E+00 0.191E+01 0.469E-03 -.307E-03 0.307E-03
-.450E+02 0.301E+02 0.779E+02 0.435E+02 -.318E+02 -.768E+02 0.152E+01 0.171E+01 -.105E+01 0.269E-03 -.302E-03 0.601E-03
-.125E+03 -.128E+03 0.161E+02 0.126E+03 0.128E+03 -.160E+02 -.673E+00 -.547E+00 -.117E-01 -.162E-03 -.797E-03 0.282E-03
0.679E+02 0.169E+03 -.794E+02 -.721E+02 -.174E+03 0.824E+02 0.413E+01 0.508E+01 -.298E+01 0.379E-03 0.182E-03 -.177E-04
-.507E+02 -.112E+03 0.110E+02 0.518E+02 0.117E+03 -.114E+02 -.112E+01 -.424E+01 0.343E+00 -.767E-04 -.422E-03 -.301E-03
0.112E+03 -.163E+03 0.147E+01 -.115E+03 0.169E+03 -.204E+01 0.302E+01 -.640E+01 0.572E+00 0.307E-03 -.659E-04 0.366E-03
-.129E+02 0.253E+02 0.704E+02 0.129E+02 -.278E+02 -.753E+02 -.144E-01 0.255E+01 0.494E+01 0.741E-04 -.870E-04 0.136E-03
-.460E+02 -.361E+02 0.457E+02 0.491E+02 0.384E+02 -.500E+02 -.309E+01 -.228E+01 0.424E+01 -.385E-04 -.148E-03 0.880E-04
-.240E+02 -.455E+02 -.479E+02 0.243E+02 0.482E+02 0.529E+02 -.272E+00 -.270E+01 -.503E+01 -.545E-04 -.197E-03 -.102E-04
-.280E+02 0.734E+02 -.188E+02 0.311E+02 -.781E+02 0.196E+02 -.305E+01 0.475E+01 -.870E+00 0.459E-04 0.115E-03 -.341E-04
0.278E+02 0.641E+01 -.708E+02 -.297E+02 -.458E+01 0.757E+02 0.192E+01 -.183E+01 -.496E+01 0.107E-03 0.645E-04 -.768E-04
0.579E+02 0.413E+02 0.287E+02 -.624E+02 -.425E+02 -.320E+02 0.445E+01 0.121E+01 0.328E+01 0.171E-03 0.355E-04 0.500E-04
-.596E+02 0.735E+01 0.687E+00 0.645E+02 -.875E+01 -.638E+00 -.488E+01 0.141E+01 -.469E-01 0.144E-03 -.837E-04 -.800E-04
0.592E+01 -.380E+02 0.529E+02 -.658E+01 0.406E+02 -.575E+02 0.659E+00 -.256E+01 0.461E+01 -.847E-05 0.132E-04 -.165E-03
0.492E+01 -.462E+02 -.455E+02 -.547E+01 0.494E+02 0.496E+02 0.553E+00 -.329E+01 -.413E+01 -.479E-04 0.848E-04 0.102E-03
0.776E+02 -.138E+02 0.772E+01 -.833E+02 0.133E+02 -.839E+01 0.566E+01 0.492E+00 0.658E+00 0.180E-03 -.898E-05 0.999E-04
0.536E+01 -.551E+02 -.558E+02 -.439E+01 0.581E+02 0.604E+02 -.976E+00 -.298E+01 -.465E+01 0.512E-04 -.999E-04 -.443E-04
-.242E+01 -.545E+02 0.514E+02 0.451E+01 0.573E+02 -.558E+02 -.209E+01 -.278E+01 0.441E+01 0.434E-04 -.955E-04 0.158E-03
-.156E+03 0.119E+03 0.518E+02 0.182E+03 -.127E+03 -.714E+02 -.259E+02 0.780E+01 0.196E+02 0.300E-03 0.601E-03 0.729E-03
0.129E+03 0.165E+03 -.137E+02 -.152E+03 -.200E+03 0.169E+02 0.226E+02 0.356E+02 -.319E+01 -.341E-04 -.145E-02 -.295E-03
0.141E+03 0.554E+02 -.203E+02 -.158E+03 -.837E+02 0.202E+02 0.169E+02 0.283E+02 0.975E-01 0.730E-03 0.247E-03 0.958E-04
-----------------------------------------------------------------------------------------------
-.188E+02 -.586E+02 -.178E+02 -.853E-13 0.227E-12 0.711E-13 0.188E+02 0.586E+02 0.178E+02 0.285E-02 -.273E-02 0.199E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74876 10.22444 10.71479 -0.003314 -0.003457 -0.002601
6.81343 10.95458 9.36327 -0.028553 -0.043464 -0.005892
7.54662 12.06260 9.53396 0.018025 0.031355 0.008912
5.02559 7.63266 11.27668 0.006011 0.005435 0.001982
24.52278 10.16661 9.69255 0.001504 0.026544 -0.001165
3.60111 11.93383 10.49653 0.010161 -0.002721 0.007487
6.81397 10.45363 8.38537 0.002642 -0.001873 0.009850
8.13722 12.49938 8.72391 0.015004 -0.002273 -0.012895
7.59390 12.58041 10.49675 -0.005105 0.008514 0.000908
5.61436 6.72023 11.44305 -0.004069 -0.004033 -0.006133
4.65749 8.00500 12.24610 0.007162 -0.001041 -0.002090
4.16186 7.39890 10.63609 -0.004740 0.003311 -0.000644
25.60096 9.85698 9.70299 -0.002235 0.002341 0.002705
24.39016 10.71060 8.72911 -0.000634 -0.010705 0.012110
24.41239 10.86230 10.55610 0.002409 -0.016973 -0.014031
2.51484 11.83641 10.37025 -0.011034 0.005716 -0.005039
3.80231 12.51377 11.41203 -0.002366 -0.009142 0.003263
4.01905 12.47292 9.63076 -0.003970 0.010602 0.004037
5.87130 8.58820 10.62589 0.000891 0.009283 0.002627
23.78326 9.03005 9.79490 0.000413 -0.006114 0.001830
4.14213 10.61260 10.58991 0.001797 -0.001305 -0.005223
-----------------------------------------------------------------------------------
total drift: -0.009313 -0.010765 -0.006639
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7417338386 eV
energy without entropy= -111.7229115963 energy(sigma->0) = -111.73545976
d Force = 0.2182893E-04[ 0.935E-05, 0.343E-04] d Energy = 0.6457422E-04-0.427E-04
d Force =-0.1088786E+00[-0.109E+00,-0.109E+00] d Ewald =-0.1088786E+00 0.127E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 1) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4300690E-04 (-0.2345314E-02)
number of electron 54.0000012 magnetization 1.7422629
augmentation part 2.3909795 magnetization 0.1708562
free energy = -0.111741774231E+03 energy without entropy= -0.111723524444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8506311E-05 (-0.6631863E-04)
number of electron 54.0000013 magnetization 1.7420091
augmentation part 2.3922722 magnetization 0.1848299
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3057
0.3057
free energy = -0.111741782738E+03 energy without entropy= -0.111721613692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9168645E-05 (-0.7140029E-05)
number of electron 54.0000013 magnetization 1.7420091
augmentation part 2.3922722 magnetization 0.1848299
free energy = -0.111741791906E+03 energy without entropy= -0.111722581893E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3525 2 -59.1262 3 -59.3992 4 -60.0108 5 -59.2697
6 -60.0892 7 -42.5458 8 -42.5559 9 -42.5584 10 -42.2550
11 -42.3225 12 -42.2293 13 -42.1626 14 -41.4883 15 -41.4664
16 -42.3545 17 -42.3652 18 -42.3447 19 -81.0697 20 -79.6960
21 -81.0896
E-fermi : -4.5642 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 -25.9331 1.00000
2 -25.4748 1.00000
3 -24.4499 1.00000
4 -19.3832 1.00000
5 -17.5393 1.00000
6 -17.1591 1.00000
7 -15.7137 1.00000
8 -14.7405 1.00000
9 -13.3715 1.00000
10 -12.2568 1.00000
11 -11.9405 1.00000
12 -11.4298 1.00000
13 -11.3475 1.00000
14 -11.1675 1.00000
15 -10.9368 1.00000
16 -10.7289 1.00000
17 -10.4027 1.00000
18 -10.3502 1.00000
19 -9.5454 1.00000
20 -9.0520 1.00000
21 -8.1880 1.00000
22 -7.8746 1.00000
23 -7.8123 1.00000
24 -7.3780 1.00000
25 -7.2623 1.00000
26 -6.4546 1.00000
27 -5.3949 1.00000
28 -4.6638 0.86902
29 -2.1158 -0.00000
30 -0.7203 -0.00000
31 -0.5899 -0.00000
32 -0.3375 -0.00000
33 -0.2320 -0.00000
34 -0.1125 -0.00000
35 -0.0783 -0.00000
36 0.1323 -0.00000
37 0.1589 -0.00000
38 0.2114 -0.00000
39 0.2657 -0.00000
40 0.2978 -0.00000
41 0.3384 -0.00000
42 0.3609 -0.00000
43 0.4227 -0.00000
44 0.4636 -0.00000
45 0.4738 -0.00000
46 0.5171 -0.00000
47 0.5522 -0.00000
48 0.5615 -0.00000
49 0.5840 -0.00000
50 0.6055 -0.00000
51 0.6272 -0.00000
52 0.6487 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8416 1.00000
2 -25.3843 1.00000
3 -23.5557 1.00000
4 -19.3418 1.00000
5 -17.5099 1.00000
6 -17.1386 1.00000
7 -15.3877 1.00000
8 -14.6697 1.00000
9 -13.2693 1.00000
10 -12.2073 1.00000
11 -11.8740 1.00000
12 -11.3770 1.00000
13 -11.3140 1.00000
14 -11.1302 1.00000
15 -10.9215 1.00000
16 -10.3511 1.00000
17 -10.2547 1.00000
18 -10.0794 1.00000
19 -9.1143 1.00000
20 -8.8691 1.00000
21 -8.0055 1.00000
22 -7.7876 1.00000
23 -7.7236 1.00000
24 -7.3342 1.00000
25 -7.1669 1.00000
26 -4.9898 1.00517
27 -4.4627 0.12581
28 -3.1533 -0.00000
29 -2.0502 -0.00000
30 -0.6212 -0.00000
31 -0.4812 -0.00000
32 -0.2747 -0.00000
33 -0.1503 -0.00000
34 -0.0647 -0.00000
35 0.0877 -0.00000
36 0.1645 -0.00000
37 0.2119 -0.00000
38 0.2777 -0.00000
39 0.3041 -0.00000
40 0.3495 -0.00000
41 0.3805 -0.00000
42 0.4032 -0.00000
43 0.4655 -0.00000
44 0.4832 -0.00000
45 0.4984 -0.00000
46 0.5472 -0.00000
47 0.5862 -0.00000
48 0.5897 -0.00000
49 0.6008 -0.00000
50 0.6341 -0.00000
51 0.6496 -0.00000
52 0.6836 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.180 -4.582 -1.676 -1.537 -1.671 0.657 0.492 0.662
-4.582 2.586 1.176 0.948 1.175 -0.417 -0.249 -0.422
-1.676 1.176 5.120 -0.449 -0.455 -1.628 0.146 0.218
-1.537 0.948 -0.449 2.595 -0.515 0.145 -0.585 0.168
-1.671 1.175 -0.455 -0.515 4.954 0.217 0.168 -1.547
0.657 -0.417 -1.628 0.145 0.217 0.544 -0.040 -0.090
0.492 -0.249 0.146 -0.585 0.168 -0.040 0.156 -0.047
0.662 -0.422 0.218 0.168 -1.547 -0.090 -0.047 0.509
total augmentation occupancy for first ion, spin component: 2
0.565 -0.357 0.015 -0.048 0.018 -0.012 -0.018 -0.010
-0.357 0.291 0.067 0.256 0.057 -0.002 -0.009 -0.003
0.015 0.067 0.156 0.156 0.056 -0.043 -0.002 -0.004
-0.048 0.256 0.156 0.557 0.138 -0.005 -0.050 -0.004
0.018 0.057 0.056 0.138 0.144 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.37081 1778.52054 188.82843 203.09884 -341.23786 -317.49476
Hartree 1717.48277 2179.70348 1044.06903 104.32680 -274.88853 -228.42753
E(xc) -214.42059 -213.34857 -214.34679 0.75769 0.00153 -0.32326
Local -3354.57537 -4497.79737 -1825.77885 -299.96583 613.36617 539.95157
n-local -86.15644 -84.21293 -95.24603 -1.82095 -3.10444 -1.52502
augment 13.18368 12.10780 16.49281 0.24161 0.63997 0.30092
Kinetic 848.94221 821.21288 881.64145 -6.56785 5.13537 7.44608
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2287788 -2.8700281 -3.3958044 0.0703111 -0.0878047 -0.0719999
in kB -0.4310897 -0.3831912 -0.4533901 0.0093876 -0.0117232 -0.0096130
external PRESSURE = -0.4225570 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.985E+02 -.582E+02 -.815E+02 0.991E+02 0.589E+02 0.795E+02 -.633E+00 -.698E+00 0.196E+01 0.305E-02 0.427E-02 0.906E-02
-.451E+02 0.298E+02 0.779E+02 0.436E+02 -.315E+02 -.768E+02 0.154E+01 0.173E+01 -.104E+01 0.574E-02 0.139E-01 0.142E-01
-.125E+03 -.128E+03 0.161E+02 0.126E+03 0.128E+03 -.161E+02 -.690E+00 -.562E+00 -.281E-01 -.172E-01 -.197E-01 0.885E-03
0.679E+02 0.169E+03 -.794E+02 -.720E+02 -.174E+03 0.824E+02 0.413E+01 0.509E+01 -.298E+01 0.305E-02 0.797E-02 -.118E-02
-.506E+02 -.112E+03 0.110E+02 0.517E+02 0.117E+03 -.113E+02 -.111E+01 -.425E+01 0.358E+00 0.137E-01 0.279E-01 0.698E-02
0.112E+03 -.163E+03 0.137E+01 -.115E+03 0.169E+03 -.193E+01 0.301E+01 -.641E+01 0.565E+00 0.118E-01 -.136E-01 0.696E-03
-.130E+02 0.253E+02 0.704E+02 0.130E+02 -.279E+02 -.753E+02 -.205E-01 0.255E+01 0.495E+01 0.403E-04 0.231E-02 0.243E-02
-.459E+02 -.360E+02 0.457E+02 0.490E+02 0.383E+02 -.500E+02 -.309E+01 -.227E+01 0.424E+01 -.346E-02 -.142E-02 0.209E-02
-.239E+02 -.455E+02 -.479E+02 0.242E+02 0.482E+02 0.529E+02 -.265E+00 -.271E+01 -.503E+01 -.171E-02 -.365E-02 0.403E-03
-.280E+02 0.734E+02 -.187E+02 0.311E+02 -.781E+02 0.196E+02 -.305E+01 0.475E+01 -.865E+00 -.158E-03 0.161E-02 0.492E-03
0.278E+02 0.644E+01 -.708E+02 -.297E+02 -.462E+01 0.757E+02 0.192E+01 -.182E+01 -.496E+01 0.801E-03 0.236E-02 -.134E-02
0.580E+02 0.413E+02 0.287E+02 -.624E+02 -.425E+02 -.320E+02 0.445E+01 0.121E+01 0.328E+01 0.145E-02 0.744E-03 0.638E-03
-.596E+02 0.734E+01 0.684E+00 0.644E+02 -.874E+01 -.633E+00 -.488E+01 0.141E+01 -.473E-01 0.524E-02 0.218E-02 0.174E-03
0.593E+01 -.380E+02 0.530E+02 -.659E+01 0.406E+02 -.576E+02 0.659E+00 -.257E+01 0.462E+01 0.107E-02 0.516E-02 -.410E-02
0.493E+01 -.462E+02 -.455E+02 -.548E+01 0.494E+02 0.496E+02 0.553E+00 -.328E+01 -.413E+01 0.116E-02 0.414E-02 0.234E-02
0.776E+02 -.138E+02 0.773E+01 -.833E+02 0.133E+02 -.839E+01 0.565E+01 0.490E+00 0.659E+00 0.200E-02 -.201E-02 0.196E-03
0.537E+01 -.550E+02 -.558E+02 -.440E+01 0.580E+02 0.605E+02 -.976E+00 -.298E+01 -.465E+01 0.310E-02 -.987E-03 0.508E-03
-.243E+01 -.545E+02 0.514E+02 0.452E+01 0.573E+02 -.558E+02 -.209E+01 -.278E+01 0.442E+01 0.245E-02 -.253E-02 -.279E-03
-.156E+03 0.119E+03 0.516E+02 0.182E+03 -.127E+03 -.712E+02 -.259E+02 0.780E+01 0.196E+02 0.151E-01 -.182E-01 -.131E-01
0.129E+03 0.165E+03 -.137E+02 -.152E+03 -.200E+03 0.169E+02 0.226E+02 0.356E+02 -.321E+01 -.208E-01 0.191E-01 -.191E-02
0.141E+03 0.554E+02 -.201E+02 -.158E+03 -.837E+02 0.199E+02 0.169E+02 0.283E+02 0.150E+00 0.297E-01 -.134E-01 0.508E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.587E+02 -.179E+02 0.568E-13 0.199E-12 -.107E-13 0.188E+02 0.587E+02 0.179E+02 0.561E-01 0.162E-01 0.700E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74857 10.22458 10.71484 -0.013548 0.006832 -0.003528
6.81276 10.95384 9.36322 0.020078 0.027077 0.020018
7.54716 12.06278 9.53410 -0.019095 -0.027182 -0.020889
5.02585 7.63285 11.27665 0.001222 0.002607 -0.000354
24.52275 10.16669 9.69224 0.003301 0.009265 0.024044
3.60097 11.93411 10.49667 -0.001756 -0.008595 0.006806
6.81444 10.45286 8.38611 0.001333 -0.012062 -0.008868
8.13808 12.49859 8.72320 0.009021 -0.005343 0.000284
7.59323 12.58093 10.49642 -0.001451 0.013459 0.007313
5.61466 6.72033 11.44207 -0.003169 -0.004749 -0.005507
4.65784 8.00435 12.24630 0.006658 -0.000088 0.001180
4.16194 7.39958 10.63609 -0.004368 0.002679 -0.000386
25.60103 9.85703 9.70283 -0.005181 0.005011 0.004381
24.39024 10.71020 8.72944 -0.005841 -0.001210 -0.003483
24.41219 10.86239 10.55632 0.003511 -0.023757 -0.024497
2.51448 11.83689 10.37011 -0.004309 0.005867 -0.003484
3.80199 12.51298 11.41261 -0.001497 -0.004873 0.007431
4.01873 12.47378 9.63149 -0.000515 0.014947 -0.000828
5.87101 8.58897 10.62650 0.006145 -0.002483 0.001754
23.78363 9.02952 9.79494 0.007816 0.006219 -0.000086
4.14197 10.61284 10.58882 0.001644 -0.003623 -0.001303
-----------------------------------------------------------------------------------
total drift: -0.006842 -0.012470 -0.006938
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7417919062 eV
energy without entropy= -111.7225818934 energy(sigma->0) = -111.73538857
d Force = 0.7920111E-04[-0.147E-04, 0.173E-03] d Energy = 0.5806760E-04 0.211E-04
d Force =-0.7023711E-01[-0.700E-01,-0.705E-01] d Ewald =-0.7023726E-01 0.149E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000058 1 .order -0.000079 -0.000173 0.000015
(g-gl).g = 0.340E-03 g.g = 0.349E-03 gl.gl = 0.422E-03
g(Force) = 0.349E-03 g(Stress)= 0.000E+00 ortho = 0.431E-04
gamma = 0.80472
trial = 0.45149
opt step = 0.41620 (harmonic = 0.41620) maximal distance =0.00079654
next E = -111.741814 (d E = -0.00008)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2187227E-04 (-0.1971012E-04)
number of electron 54.0000013 magnetization 1.7424450
augmentation part 2.3906679 magnetization 0.1676161
free energy = -0.111741804610E+03 energy without entropy= -0.111723981894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4328397E-04 (-0.2304084E-04)
number of electron 54.0000013 magnetization 1.7421235
augmentation part 2.3927714 magnetization 0.1895790
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2784
0.2784
free energy = -0.111741761326E+03 energy without entropy= -0.111720928685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7880194E-05 (-0.1067941E-04)
number of electron 54.0000013 magnetization 1.7419449
augmentation part 2.3919323 magnetization 0.1822341
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4362
0.4362 0.4362
free energy = -0.111741753446E+03 energy without entropy= -0.111722071310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3102915E-04 (-0.2653279E-05)
number of electron 54.0000013 magnetization 1.7420066
augmentation part 2.3910613 magnetization 0.1719675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9125
1.9676 0.3850 0.3850
free energy = -0.111741784475E+03 energy without entropy= -0.111723361107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2993137E-04 (-0.4672808E-06)
number of electron 54.0000013 magnetization 1.7419714
augmentation part 2.3914097 magnetization 0.1761604
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8399
1.7867 0.8156 0.3786 0.3786
free energy = -0.111741814406E+03 energy without entropy= -0.111722872300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2393232E-05 (-0.3284821E-06)
number of electron 54.0000013 magnetization 1.7419714
augmentation part 2.3914097 magnetization 0.1761604
free energy = -0.111741816799E+03 energy without entropy= -0.111723010503E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3520 2 -59.1284 3 -59.4013 4 -60.0110 5 -59.2697
6 -60.0879 7 -42.5444 8 -42.5557 9 -42.5580 10 -42.2554
11 -42.3232 12 -42.2305 13 -42.1624 14 -41.4844 15 -41.4696
16 -42.3534 17 -42.3631 18 -42.3439 19 -81.0692 20 -79.6953
21 -81.0900
E-fermi : -4.5638 XC(G=0): -0.2839 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9328 1.00000
2 -25.4745 1.00000
3 -24.4499 1.00000
4 -19.3855 1.00000
5 -17.5389 1.00000
6 -17.1588 1.00000
7 -15.7133 1.00000
8 -14.7400 1.00000
9 -13.3713 1.00000
10 -12.2566 1.00000
11 -11.9409 1.00000
12 -11.4296 1.00000
13 -11.3476 1.00000
14 -11.1674 1.00000
15 -10.9368 1.00000
16 -10.7288 1.00000
17 -10.4037 1.00000
18 -10.3498 1.00000
19 -9.5449 1.00000
20 -9.0516 1.00000
21 -8.1880 1.00000
22 -7.8750 1.00000
23 -7.8124 1.00000
24 -7.3789 1.00000
25 -7.2624 1.00000
26 -6.4544 1.00000
27 -5.3941 1.00000
28 -4.6642 0.87104
29 -2.1154 -0.00000
30 -0.7207 -0.00000
31 -0.5905 -0.00000
32 -0.3379 -0.00000
33 -0.2363 -0.00000
34 -0.1166 -0.00000
35 -0.0785 -0.00000
36 0.1356 -0.00000
37 0.1599 -0.00000
38 0.2124 -0.00000
39 0.2660 -0.00000
40 0.2977 -0.00000
41 0.3447 -0.00000
42 0.3620 -0.00000
43 0.4230 -0.00000
44 0.4644 -0.00000
45 0.4694 -0.00000
46 0.5212 -0.00000
47 0.5606 -0.00000
48 0.5625 -0.00000
49 0.5867 -0.00000
50 0.6035 -0.00000
51 0.6302 -0.00000
52 0.6442 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8413 1.00000
2 -25.3840 1.00000
3 -23.5556 1.00000
4 -19.3441 1.00000
5 -17.5095 1.00000
6 -17.1384 1.00000
7 -15.3872 1.00000
8 -14.6691 1.00000
9 -13.2691 1.00000
10 -12.2071 1.00000
11 -11.8744 1.00000
12 -11.3770 1.00000
13 -11.3138 1.00000
14 -11.1301 1.00000
15 -10.9215 1.00000
16 -10.3521 1.00000
17 -10.2545 1.00000
18 -10.0791 1.00000
19 -9.1139 1.00000
20 -8.8687 1.00000
21 -8.0056 1.00000
22 -7.7878 1.00000
23 -7.7237 1.00000
24 -7.3352 1.00000
25 -7.1669 1.00000
26 -4.9895 1.00517
27 -4.4616 0.12380
28 -3.1533 -0.00000
29 -2.0498 -0.00000
30 -0.6194 -0.00000
31 -0.4809 -0.00000
32 -0.2738 -0.00000
33 -0.1487 -0.00000
34 -0.0640 -0.00000
35 0.0876 -0.00000
36 0.1614 -0.00000
37 0.2094 -0.00000
38 0.2761 -0.00000
39 0.3008 -0.00000
40 0.3433 -0.00000
41 0.3819 -0.00000
42 0.3990 -0.00000
43 0.4671 -0.00000
44 0.4857 -0.00000
45 0.4967 -0.00000
46 0.5423 -0.00000
47 0.5745 -0.00000
48 0.5843 -0.00000
49 0.5964 -0.00000
50 0.6322 -0.00000
51 0.6432 -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
19.733 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.181 -4.584 -1.675 -1.538 -1.671 0.656 0.492 0.662
-4.584 2.587 1.176 0.950 1.176 -0.417 -0.249 -0.422
-1.675 1.176 5.120 -0.448 -0.455 -1.628 0.146 0.218
-1.538 0.950 -0.448 2.597 -0.515 0.145 -0.585 0.168
-1.671 1.176 -0.455 -0.515 4.955 0.217 0.168 -1.547
0.656 -0.417 -1.628 0.145 0.217 0.544 -0.040 -0.090
0.492 -0.249 0.146 -0.585 0.168 -0.040 0.156 -0.048
0.662 -0.422 0.218 0.168 -1.547 -0.090 -0.048 0.509
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.291 0.067 0.258 0.058 -0.002 -0.009 -0.003
0.015 0.067 0.156 0.156 0.056 -0.043 -0.002 -0.004
-0.050 0.258 0.156 0.559 0.139 -0.005 -0.050 -0.004
0.017 0.058 0.056 0.139 0.144 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.38107 1778.51123 188.82201 203.12528 -341.23528 -317.49575
Hartree 1717.41687 2179.77443 1044.15873 104.33803 -274.89265 -228.42857
E(xc) -214.42114 -213.34899 -214.34749 0.75775 0.00073 -0.32282
Local -3354.50352 -4497.85848 -1825.91143 -300.02314 613.36190 539.94167
n-local -86.14013 -84.20169 -95.23498 -1.82631 -3.09938 -1.52521
augment 13.17830 12.10425 16.49106 0.24409 0.63871 0.30324
Kinetic 848.90823 821.19358 881.66264 -6.55134 5.12999 7.46285
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2361781 -2.8815240 -3.4153085 0.0643705 -0.0959844 -0.0645769
in kB -0.4320776 -0.3847260 -0.4559942 0.0085944 -0.0128153 -0.0086220
external PRESSURE = -0.4242659 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.985E+02 -.582E+02 -.814E+02 0.991E+02 0.589E+02 0.795E+02 -.642E+00 -.712E+00 0.192E+01 0.266E-05 -.601E-03 -.280E-03
-.451E+02 0.298E+02 0.779E+02 0.436E+02 -.315E+02 -.768E+02 0.155E+01 0.173E+01 -.104E+01 0.655E-03 -.218E-03 -.633E-03
-.125E+03 -.128E+03 0.161E+02 0.126E+03 0.128E+03 -.161E+02 -.689E+00 -.564E+00 -.267E-01 0.539E-03 0.257E-04 -.211E-03
0.679E+02 0.169E+03 -.794E+02 -.720E+02 -.174E+03 0.824E+02 0.413E+01 0.509E+01 -.298E+01 -.139E-03 -.951E-03 0.203E-03
-.506E+02 -.112E+03 0.110E+02 0.517E+02 0.117E+03 -.113E+02 -.111E+01 -.425E+01 0.360E+00 -.615E-03 -.131E-02 -.196E-02
0.112E+03 -.163E+03 0.138E+01 -.115E+03 0.169E+03 -.194E+01 0.301E+01 -.641E+01 0.565E+00 -.291E-03 -.236E-04 0.226E-03
-.130E+02 0.253E+02 0.704E+02 0.130E+02 -.279E+02 -.753E+02 -.199E-01 0.255E+01 0.494E+01 0.102E-03 -.137E-03 -.942E-04
-.460E+02 -.360E+02 0.457E+02 0.490E+02 0.383E+02 -.500E+02 -.309E+01 -.227E+01 0.424E+01 0.496E-04 -.415E-04 0.312E-04
-.240E+02 -.455E+02 -.479E+02 0.242E+02 0.482E+02 0.529E+02 -.266E+00 -.271E+01 -.503E+01 0.120E-03 0.112E-04 -.671E-04
-.280E+02 0.734E+02 -.187E+02 0.311E+02 -.781E+02 0.196E+02 -.305E+01 0.475E+01 -.865E+00 0.197E-05 -.612E-04 0.164E-06
0.278E+02 0.644E+01 -.708E+02 -.297E+02 -.462E+01 0.757E+02 0.192E+01 -.182E+01 -.496E+01 -.799E-05 -.159E-03 0.528E-05
0.580E+02 0.413E+02 0.287E+02 -.624E+02 -.425E+02 -.320E+02 0.445E+01 0.121E+01 0.328E+01 0.623E-04 -.138E-03 0.378E-04
-.596E+02 0.734E+01 0.685E+00 0.644E+02 -.875E+01 -.633E+00 -.488E+01 0.141E+01 -.472E-01 -.266E-03 -.373E-04 -.628E-04
0.593E+01 -.380E+02 0.530E+02 -.659E+01 0.406E+02 -.576E+02 0.660E+00 -.257E+01 0.462E+01 -.132E-03 -.192E-03 0.467E-04
0.493E+01 -.461E+02 -.455E+02 -.548E+01 0.494E+02 0.496E+02 0.553E+00 -.328E+01 -.413E+01 0.361E-04 -.147E-03 -.270E-03
0.776E+02 -.138E+02 0.773E+01 -.833E+02 0.133E+02 -.839E+01 0.566E+01 0.490E+00 0.658E+00 -.808E-04 -.175E-04 0.572E-04
0.537E+01 -.550E+02 -.558E+02 -.439E+01 0.580E+02 0.605E+02 -.976E+00 -.298E+01 -.465E+01 -.719E-04 0.603E-04 0.671E-04
-.243E+01 -.545E+02 0.514E+02 0.452E+01 0.573E+02 -.558E+02 -.209E+01 -.278E+01 0.442E+01 -.372E-04 0.265E-04 -.997E-05
-.156E+03 0.119E+03 0.516E+02 0.182E+03 -.127E+03 -.712E+02 -.259E+02 0.779E+01 0.196E+02 0.106E-03 -.206E-02 -.362E-03
0.129E+03 0.165E+03 -.137E+02 -.152E+03 -.200E+03 0.169E+02 0.226E+02 0.356E+02 -.320E+01 0.673E-04 0.208E-04 -.527E-03
0.141E+03 0.554E+02 -.201E+02 -.158E+03 -.837E+02 0.199E+02 0.169E+02 0.283E+02 0.152E+00 -.118E-02 -.532E-03 -.353E-03
-----------------------------------------------------------------------------------------------
-.188E+02 -.586E+02 -.178E+02 -.284E-13 -.128E-12 -.320E-13 0.188E+02 0.586E+02 0.178E+02 -.108E-02 -.648E-02 -.416E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74859 10.22457 10.71484 -0.011499 0.010655 0.001358
6.81281 10.95390 9.36322 0.018702 0.025393 0.017756
7.54712 12.06277 9.53409 -0.019292 -0.027079 -0.020145
5.02583 7.63283 11.27665 0.001474 0.003434 -0.000375
24.52275 10.16668 9.69227 0.002820 0.014088 0.022430
3.60098 11.93409 10.49666 -0.000403 -0.009680 0.005734
6.81441 10.45292 8.38605 0.002065 -0.010380 -0.007447
8.13801 12.49865 8.72326 0.008940 -0.005567 -0.000532
7.59328 12.58089 10.49645 -0.001971 0.012743 0.006757
5.61463 6.72032 11.44215 -0.002925 -0.005077 -0.005697
4.65781 8.00440 12.24629 0.006766 -0.000119 0.001130
4.16193 7.39953 10.63609 -0.004456 0.002743 -0.000495
25.60102 9.85702 9.70284 -0.004308 0.003832 0.004665
24.39023 10.71023 8.72942 -0.005258 -0.000891 -0.003963
24.41220 10.86238 10.55630 0.004016 -0.024082 -0.023032
2.51451 11.83686 10.37012 -0.004664 0.005691 -0.003892
3.80201 12.51304 11.41256 -0.001019 -0.005005 0.007913
4.01876 12.47371 9.63143 -0.000562 0.014643 -0.000804
5.87103 8.58891 10.62645 0.005358 -0.004638 0.000391
23.78360 9.02956 9.79494 0.004201 0.002286 0.000779
4.14198 10.61282 10.58890 0.002015 -0.002989 -0.002531
-----------------------------------------------------------------------------------
total drift: -0.010163 -0.012548 -0.004063
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7418167994 eV
energy without entropy= -111.7230105033 energy(sigma->0) = -111.73554803
d Force = 0.9765458E-06[ 0.806E-06, 0.115E-05] d Energy = 0.2489321E-04-0.239E-04
d Force = 0.5471715E-02[ 0.547E-02, 0.547E-02] d Ewald = 0.5471715E-02 0.268E-10
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5106045E-04 (-0.1421759E-02)
number of electron 54.0000011 magnetization 1.7422327
augmentation part 2.3911175 magnetization 0.1721217
free energy = -0.111741865467E+03 energy without entropy= -0.111723405000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2131393E-05 (-0.3670109E-04)
number of electron 54.0000011 magnetization 1.7420665
augmentation part 2.3920027 magnetization 0.1812097
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3279
0.3279
free energy = -0.111741867598E+03 energy without entropy= -0.111722145527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8689369E-05 (-0.3581701E-05)
number of electron 54.0000011 magnetization 1.7420665
augmentation part 2.3920027 magnetization 0.1812097
free energy = -0.111741876287E+03 energy without entropy= -0.111722758543E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3513 2 -59.1272 3 -59.4008 4 -60.0109 5 -59.2700
6 -60.0879 7 -42.5421 8 -42.5517 9 -42.5522 10 -42.2549
11 -42.3237 12 -42.2285 13 -42.1624 14 -41.4895 15 -41.4760
16 -42.3513 17 -42.3649 18 -42.3418 19 -81.0698 20 -79.6955
21 -81.0907
E-fermi : -4.5638 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 -25.9350 1.00000
2 -25.4765 1.00000
3 -24.4470 1.00000
4 -19.3840 1.00000
5 -17.5394 1.00000
6 -17.1587 1.00000
7 -15.7170 1.00000
8 -14.7374 1.00000
9 -13.3714 1.00000
10 -12.2578 1.00000
11 -11.9395 1.00000
12 -11.4301 1.00000
13 -11.3472 1.00000
14 -11.1678 1.00000
15 -10.9368 1.00000
16 -10.7289 1.00000
17 -10.4019 1.00000
18 -10.3535 1.00000
19 -9.5443 1.00000
20 -9.0500 1.00000
21 -8.1881 1.00000
22 -7.8743 1.00000
23 -7.8121 1.00000
24 -7.3780 1.00000
25 -7.2622 1.00000
26 -6.4555 1.00000
27 -5.3960 1.00000
28 -4.6637 0.86975
29 -2.1144 -0.00000
30 -0.7194 -0.00000
31 -0.5889 -0.00000
32 -0.3369 -0.00000
33 -0.2328 -0.00000
34 -0.1131 -0.00000
35 -0.0767 -0.00000
36 0.1318 -0.00000
37 0.1589 -0.00000
38 0.2132 -0.00000
39 0.2652 -0.00000
40 0.2986 -0.00000
41 0.3395 -0.00000
42 0.3628 -0.00000
43 0.4293 -0.00000
44 0.4657 -0.00000
45 0.4774 -0.00000
46 0.5208 -0.00000
47 0.5599 -0.00000
48 0.5624 -0.00000
49 0.5875 -0.00000
50 0.6011 -0.00000
51 0.6285 -0.00000
52 0.6438 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8435 1.00000
2 -25.3861 1.00000
3 -23.5522 1.00000
4 -19.3425 1.00000
5 -17.5099 1.00000
6 -17.1382 1.00000
7 -15.3911 1.00000
8 -14.6665 1.00000
9 -13.2693 1.00000
10 -12.2083 1.00000
11 -11.8729 1.00000
12 -11.3770 1.00000
13 -11.3139 1.00000
14 -11.1305 1.00000
15 -10.9216 1.00000
16 -10.3501 1.00000
17 -10.2582 1.00000
18 -10.0798 1.00000
19 -9.1131 1.00000
20 -8.8671 1.00000
21 -8.0058 1.00000
22 -7.7873 1.00000
23 -7.7234 1.00000
24 -7.3341 1.00000
25 -7.1669 1.00000
26 -4.9906 1.00507
27 -4.4621 0.12518
28 -3.1527 -0.00000
29 -2.0488 -0.00000
30 -0.6216 -0.00000
31 -0.4831 -0.00000
32 -0.2770 -0.00000
33 -0.1529 -0.00000
34 -0.0672 -0.00000
35 0.0847 -0.00000
36 0.1641 -0.00000
37 0.2062 -0.00000
38 0.2773 -0.00000
39 0.2998 -0.00000
40 0.3491 -0.00000
41 0.3788 -0.00000
42 0.3969 -0.00000
43 0.4635 -0.00000
44 0.4819 -0.00000
45 0.4957 -0.00000
46 0.5417 -0.00000
47 0.5780 -0.00000
48 0.5844 -0.00000
49 0.5962 -0.00000
50 0.6350 -0.00000
51 0.6433 -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
19.733 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.187 -4.587 -1.678 -1.539 -1.671 0.657 0.492 0.662
-4.587 2.589 1.178 0.950 1.176 -0.418 -0.249 -0.422
-1.678 1.178 5.123 -0.450 -0.456 -1.630 0.147 0.218
-1.539 0.950 -0.450 2.597 -0.514 0.146 -0.585 0.167
-1.671 1.176 -0.456 -0.514 4.957 0.218 0.168 -1.548
0.657 -0.418 -1.630 0.146 0.218 0.545 -0.040 -0.090
0.492 -0.249 0.147 -0.585 0.168 -0.040 0.156 -0.047
0.662 -0.422 0.218 0.167 -1.548 -0.090 -0.047 0.509
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.357 0.291 0.067 0.257 0.057 -0.002 -0.009 -0.003
0.015 0.067 0.156 0.156 0.056 -0.043 -0.002 -0.004
-0.049 0.257 0.156 0.558 0.138 -0.005 -0.050 -0.004
0.017 0.057 0.056 0.138 0.144 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.44408 1778.72206 188.71307 202.90223 -341.17746 -317.46675
Hartree 1717.56805 2179.82880 1044.06094 104.25690 -274.86043 -228.41165
E(xc) -214.42234 -213.34968 -214.34856 0.75712 0.00175 -0.32337
Local -3354.74064 -4498.11166 -1825.67393 -299.72701 613.26226 539.94744
n-local -86.14799 -84.20701 -95.24465 -1.81839 -3.11089 -1.51292
augment 13.18222 12.10725 16.49348 0.24230 0.64107 0.29693
Kinetic 848.94417 821.20803 881.66169 -6.55373 5.14352 7.41235
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2283071 -2.8580691 -3.3938191 0.0594088 -0.1001819 -0.0579705
in kB -0.4310267 -0.3815945 -0.4531250 0.0079320 -0.0133758 -0.0077399
external PRESSURE = -0.4219154 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.985E+02 -.582E+02 -.815E+02 0.991E+02 0.590E+02 0.796E+02 -.631E+00 -.698E+00 0.195E+01 0.165E-02 0.131E-02 0.556E-02
-.451E+02 0.298E+02 0.779E+02 0.436E+02 -.315E+02 -.768E+02 0.155E+01 0.173E+01 -.104E+01 -.335E-02 -.976E-03 0.552E-02
-.125E+03 -.128E+03 0.161E+02 0.126E+03 0.128E+03 -.161E+02 -.689E+00 -.555E+00 -.255E-01 -.534E-02 -.247E-02 0.499E-02
0.679E+02 0.169E+03 -.794E+02 -.720E+02 -.174E+03 0.824E+02 0.413E+01 0.509E+01 -.298E+01 0.177E-02 0.546E-02 -.148E-02
-.505E+02 -.112E+03 0.110E+02 0.516E+02 0.117E+03 -.113E+02 -.111E+01 -.426E+01 0.355E+00 0.874E-02 0.156E-01 -.952E-02
0.112E+03 -.163E+03 0.129E+01 -.115E+03 0.170E+03 -.185E+01 0.301E+01 -.641E+01 0.555E+00 0.837E-02 -.792E-02 -.202E-02
-.130E+02 0.253E+02 0.704E+02 0.130E+02 -.279E+02 -.753E+02 -.233E-01 0.255E+01 0.494E+01 -.694E-03 0.118E-02 0.170E-02
-.460E+02 -.360E+02 0.457E+02 0.490E+02 0.382E+02 -.499E+02 -.308E+01 -.226E+01 0.424E+01 -.225E-02 -.698E-04 0.197E-02
-.239E+02 -.455E+02 -.479E+02 0.242E+02 0.483E+02 0.529E+02 -.261E+00 -.270E+01 -.502E+01 -.632E-03 -.250E-02 -.227E-03
-.280E+02 0.734E+02 -.187E+02 0.311E+02 -.782E+02 0.195E+02 -.305E+01 0.475E+01 -.861E+00 -.232E-03 0.122E-02 0.465E-03
0.278E+02 0.647E+01 -.708E+02 -.297E+02 -.465E+01 0.758E+02 0.192E+01 -.182E+01 -.496E+01 0.291E-03 0.170E-02 -.104E-02
0.580E+02 0.413E+02 0.287E+02 -.624E+02 -.425E+02 -.320E+02 0.445E+01 0.121E+01 0.328E+01 0.114E-02 0.443E-03 0.511E-03
-.596E+02 0.734E+01 0.692E+00 0.644E+02 -.875E+01 -.642E+00 -.488E+01 0.141E+01 -.466E-01 0.441E-02 0.112E-02 -.262E-03
0.594E+01 -.380E+02 0.530E+02 -.661E+01 0.406E+02 -.576E+02 0.660E+00 -.257E+01 0.462E+01 0.158E-03 0.356E-02 -.410E-02
0.494E+01 -.462E+02 -.455E+02 -.550E+01 0.494E+02 0.497E+02 0.555E+00 -.329E+01 -.414E+01 0.106E-02 0.441E-02 0.269E-02
0.776E+02 -.138E+02 0.774E+01 -.832E+02 0.133E+02 -.840E+01 0.565E+01 0.487E+00 0.660E+00 0.207E-02 -.143E-02 0.399E-04
0.538E+01 -.550E+02 -.559E+02 -.440E+01 0.580E+02 0.605E+02 -.976E+00 -.297E+01 -.466E+01 0.213E-02 -.591E-03 -.393E-03
-.243E+01 -.546E+02 0.513E+02 0.451E+01 0.574E+02 -.557E+02 -.209E+01 -.278E+01 0.441E+01 0.143E-02 -.250E-02 0.262E-03
-.156E+03 0.119E+03 0.515E+02 0.182E+03 -.127E+03 -.711E+02 -.259E+02 0.778E+01 0.196E+02 0.797E-02 -.885E-02 -.129E-01
0.129E+03 0.165E+03 -.137E+02 -.151E+03 -.200E+03 0.169E+02 0.226E+02 0.356E+02 -.320E+01 -.199E-01 0.140E-01 -.227E-02
0.141E+03 0.554E+02 -.198E+02 -.158E+03 -.837E+02 0.196E+02 0.169E+02 0.283E+02 0.198E+00 0.157E-01 -.726E-02 0.392E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.587E+02 -.179E+02 0.568E-13 -.114E-12 0.711E-14 0.188E+02 0.586E+02 0.179E+02 0.245E-01 0.155E-01 0.287E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74824 10.22486 10.71490 -0.010774 0.011873 -0.000130
6.81259 10.95373 9.36348 0.025107 0.025742 0.011654
7.54723 12.06245 9.53386 -0.012822 -0.012786 -0.016538
5.02606 7.63304 11.27663 -0.003623 -0.002620 -0.003875
24.52278 10.16699 9.69241 0.004214 -0.014095 0.022984
3.60086 11.93416 10.49687 -0.010150 -0.005565 -0.000518
6.81483 10.45213 8.38652 0.000806 -0.010332 -0.005075
8.13886 12.49791 8.72267 0.000282 -0.011695 0.011458
7.59271 12.58152 10.49630 -0.000820 0.006208 -0.006869
5.61482 6.72032 11.44126 -0.003239 -0.004131 -0.005201
4.65821 8.00387 12.24647 0.005870 0.000881 0.004443
4.16192 7.40013 10.63608 -0.002639 0.002986 0.001089
25.60100 9.85713 9.70279 -0.005582 0.005921 0.003322
24.39020 10.70989 8.72962 -0.007059 0.004013 -0.010302
24.41210 10.86204 10.55609 0.000786 -0.013225 -0.013470
2.51413 11.83734 10.36995 0.002390 0.004448 -0.001840
3.80173 12.51232 11.41317 -0.000700 -0.003181 0.010341
4.01849 12.47466 9.63200 -0.000071 0.013385 0.001115
5.87089 8.58946 10.62695 0.010186 -0.006262 -0.001441
23.78397 9.02917 9.79499 0.010473 0.012452 -0.001107
4.14188 10.61297 10.58797 -0.002632 -0.004017 -0.000042
-----------------------------------------------------------------------------------
total drift: -0.005991 -0.012818 -0.003105
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7418762874 eV
energy without entropy= -111.7227585433 energy(sigma->0) = -111.73550371
d Force = 0.7336410E-04[ 0.487E-04, 0.980E-04] d Energy = 0.5948798E-04 0.139E-04
d Force =-0.1649055E+00[-0.165E+00,-0.165E+00] d Ewald =-0.1649055E+00-0.266E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000059 1 .order -0.000073 -0.000098 -0.000049
(g-gl).g = 0.362E-03 g.g = 0.301E-03 gl.gl = 0.349E-03
g(Force) = 0.301E-03 g(Stress)= 0.000E+00 ortho =-0.228E-04
gamma = 1.03842
trial = 0.35316
opt step = 0.70253 (harmonic = 0.70253) maximal distance =0.00189246
next E = -111.741914 (d E = -0.00010)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2370214E-04 (-0.1381179E-02)
number of electron 54.0000010 magnetization 1.7425870
augmentation part 2.3908001 magnetization 0.1676389
free energy = -0.111741891300E+03 energy without entropy= -0.111723983979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.6220183E-04 (-0.5266335E-04)
number of electron 54.0000010 magnetization 1.7422601
augmentation part 2.3928445 magnetization 0.1889525
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2932
0.2932
free energy = -0.111741829098E+03 energy without entropy= -0.111720999247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4587433E-05 (-0.1171765E-04)
number of electron 54.0000010 magnetization 1.7419934
augmentation part 2.3919844 magnetization 0.1814621
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5566
0.5566 0.5566
free energy = -0.111741833686E+03 energy without entropy= -0.111722168633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3911258E-04 (-0.6912934E-05)
number of electron 54.0000010 magnetization 1.7422587
augmentation part 2.3905674 magnetization 0.1646072
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7008
1.2874 0.4075 0.4075
free energy = -0.111741872798E+03 energy without entropy= -0.111724300615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1509731E-04 (-0.3881563E-05)
number of electron 54.0000010 magnetization 1.7422343
augmentation part 2.3916891 magnetization 0.1778000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
2.6710 0.9221 0.3840 0.3840
free energy = -0.111741857701E+03 energy without entropy= -0.111722636361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1715254E-04 (-0.2283765E-05)
number of electron 54.0000010 magnetization 1.7422271
augmentation part 2.3915758 magnetization 0.1768203
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9793
1.6926 1.6926 0.7418 0.3848 0.3848
free energy = -0.111741874854E+03 energy without entropy= -0.111722799719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1661950E-04 (-0.3843889E-05)
number of electron 54.0000010 magnetization 1.7422392
augmentation part 2.3914281 magnetization 0.1748257
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
1.5670 1.1970 1.1970 0.3850 0.3850 0.7194
free energy = -0.111741891473E+03 energy without entropy= -0.111723055762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5555683E-05 (-0.6751747E-06)
number of electron 54.0000010 magnetization 1.7422392
augmentation part 2.3914281 magnetization 0.1748257
free energy = -0.111741897029E+03 energy without entropy= -0.111723005696E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3496 2 -59.1264 3 -59.4024 4 -60.0111 5 -59.2678
6 -60.0875 7 -42.5411 8 -42.5474 9 -42.5487 10 -42.2549
11 -42.3248 12 -42.2280 13 -42.1617 14 -41.5012 15 -41.4739
16 -42.3478 17 -42.3642 18 -42.3406 19 -81.0707 20 -79.6952
21 -81.0905
E-fermi : -4.5632 XC(G=0): -0.2815 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9369 1.00000
2 -25.4783 1.00000
3 -24.4438 1.00000
4 -19.3828 1.00000
5 -17.5397 1.00000
6 -17.1585 1.00000
7 -15.7194 1.00000
8 -14.7355 1.00000
9 -13.3716 1.00000
10 -12.2590 1.00000
11 -11.9384 1.00000
12 -11.4305 1.00000
13 -11.3469 1.00000
14 -11.1684 1.00000
15 -10.9370 1.00000
16 -10.7283 1.00000
17 -10.4005 1.00000
18 -10.3557 1.00000
19 -9.5427 1.00000
20 -9.0487 1.00000
21 -8.1885 1.00000
22 -7.8741 1.00000
23 -7.8117 1.00000
24 -7.3773 1.00000
25 -7.2622 1.00000
26 -6.4565 1.00000
27 -5.3967 1.00000
28 -4.6636 0.87117
29 -2.1136 -0.00000
30 -0.7181 -0.00000
31 -0.5889 -0.00000
32 -0.3374 -0.00000
33 -0.2324 -0.00000
34 -0.1145 -0.00000
35 -0.0749 -0.00000
36 0.1406 -0.00000
37 0.1651 -0.00000
38 0.2187 -0.00000
39 0.2717 -0.00000
40 0.3036 -0.00000
41 0.3493 -0.00000
42 0.3652 -0.00000
43 0.4273 -0.00000
44 0.4716 -0.00000
45 0.4814 -0.00000
46 0.5292 -0.00000
47 0.5694 -0.00000
48 0.5771 -0.00000
49 0.5891 -0.00000
50 0.6085 -0.00000
51 0.6404 -0.00000
52 0.6531 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8454 1.00000
2 -25.3879 1.00000
3 -23.5483 1.00000
4 -19.3414 1.00000
5 -17.5103 1.00000
6 -17.1380 1.00000
7 -15.3934 1.00000
8 -14.6646 1.00000
9 -13.2697 1.00000
10 -12.2095 1.00000
11 -11.8718 1.00000
12 -11.3771 1.00000
13 -11.3139 1.00000
14 -11.1312 1.00000
15 -10.9218 1.00000
16 -10.3487 1.00000
17 -10.2607 1.00000
18 -10.0793 1.00000
19 -9.1115 1.00000
20 -8.8657 1.00000
21 -8.0064 1.00000
22 -7.7871 1.00000
23 -7.7230 1.00000
24 -7.3333 1.00000
25 -7.1670 1.00000
26 -4.9912 1.00496
27 -4.4610 0.12387
28 -3.1520 -0.00000
29 -2.0480 -0.00000
30 -0.6195 -0.00000
31 -0.4815 -0.00000
32 -0.2755 -0.00000
33 -0.1508 -0.00000
34 -0.0664 -0.00000
35 0.0851 -0.00000
36 0.1602 -0.00000
37 0.2030 -0.00000
38 0.2709 -0.00000
39 0.2977 -0.00000
40 0.3441 -0.00000
41 0.3774 -0.00000
42 0.3996 -0.00000
43 0.4624 -0.00000
44 0.4735 -0.00000
45 0.4911 -0.00000
46 0.5354 -0.00000
47 0.5752 -0.00000
48 0.5840 -0.00000
49 0.5903 -0.00000
50 0.6305 -0.00000
51 0.6334 -0.00000
52 0.6741 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.196 -4.592 -1.681 -1.542 -1.672 0.658 0.493 0.662
-4.592 2.592 1.180 0.952 1.176 -0.418 -0.250 -0.422
-1.681 1.180 5.128 -0.450 -0.456 -1.631 0.147 0.218
-1.542 0.952 -0.450 2.600 -0.513 0.146 -0.586 0.167
-1.672 1.176 -0.456 -0.513 4.961 0.218 0.167 -1.549
0.658 -0.418 -1.631 0.146 0.218 0.546 -0.040 -0.090
0.493 -0.250 0.147 -0.586 0.167 -0.040 0.156 -0.047
0.662 -0.422 0.218 0.167 -1.549 -0.090 -0.047 0.510
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.291 0.068 0.258 0.058 -0.002 -0.009 -0.003
0.015 0.068 0.156 0.157 0.056 -0.043 -0.002 -0.004
-0.050 0.258 0.157 0.560 0.139 -0.005 -0.050 -0.004
0.017 0.058 0.056 0.139 0.144 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.50605 1778.92970 188.60584 202.68148 -341.12021 -317.43783
Hartree 1717.62367 2179.97624 1044.07647 104.17426 -274.83415 -228.40215
E(xc) -214.42415 -213.35040 -214.35069 0.75638 0.00336 -0.32589
Local -3354.86412 -4498.45591 -1825.61942 -299.45944 613.15279 539.96305
n-local -86.13287 -84.19647 -95.23513 -1.81698 -3.12208 -1.49179
augment 13.17935 12.10652 16.49273 0.24321 0.64699 0.28513
Kinetic 848.93044 821.19747 881.66781 -6.53443 5.19610 7.33358
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2374877 -2.8487017 -3.4182390 0.0444725 -0.0772016 -0.0758815
in kB -0.4322525 -0.3803438 -0.4563854 0.0059377 -0.0103076 -0.0101313
external PRESSURE = -0.4229939 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.985E+02 -.583E+02 -.816E+02 0.991E+02 0.590E+02 0.796E+02 -.630E+00 -.701E+00 0.194E+01 0.128E-03 -.861E-03 0.509E-03
-.451E+02 0.297E+02 0.779E+02 0.436E+02 -.314E+02 -.768E+02 0.157E+01 0.173E+01 -.105E+01 -.950E-04 -.123E-02 0.679E-03
-.126E+03 -.128E+03 0.162E+02 0.126E+03 0.128E+03 -.162E+02 -.689E+00 -.548E+00 -.230E-01 0.245E-05 -.896E-03 0.274E-03
0.679E+02 0.169E+03 -.794E+02 -.720E+02 -.174E+03 0.824E+02 0.413E+01 0.509E+01 -.299E+01 0.508E-03 0.265E-03 -.464E-04
-.504E+02 -.112E+03 0.110E+02 0.515E+02 0.117E+03 -.113E+02 -.110E+01 -.427E+01 0.341E+00 0.606E-03 0.219E-02 0.488E-02
0.112E+03 -.163E+03 0.120E+01 -.116E+03 0.170E+03 -.176E+01 0.300E+01 -.641E+01 0.545E+00 0.361E-03 -.699E-03 0.720E-03
-.131E+02 0.254E+02 0.703E+02 0.131E+02 -.279E+02 -.753E+02 -.267E-01 0.256E+01 0.494E+01 0.467E-04 -.192E-03 0.825E-04
-.460E+02 -.359E+02 0.457E+02 0.490E+02 0.382E+02 -.499E+02 -.308E+01 -.225E+01 0.423E+01 0.683E-04 -.485E-04 -.322E-04
-.239E+02 -.456E+02 -.478E+02 0.241E+02 0.483E+02 0.528E+02 -.257E+00 -.271E+01 -.502E+01 -.283E-05 -.172E-03 0.182E-03
-.280E+02 0.734E+02 -.186E+02 0.311E+02 -.782E+02 0.195E+02 -.305E+01 0.475E+01 -.856E+00 0.611E-04 0.867E-04 0.121E-04
0.278E+02 0.651E+01 -.708E+02 -.297E+02 -.469E+01 0.758E+02 0.192E+01 -.182E+01 -.497E+01 0.736E-04 0.119E-03 -.710E-04
0.580E+02 0.413E+02 0.287E+02 -.624E+02 -.425E+02 -.320E+02 0.445E+01 0.121E+01 0.328E+01 0.164E-03 -.189E-04 0.326E-04
-.596E+02 0.734E+01 0.698E+00 0.644E+02 -.875E+01 -.651E+00 -.488E+01 0.141E+01 -.460E-01 0.246E-04 0.262E-03 0.233E-04
0.595E+01 -.380E+02 0.530E+02 -.662E+01 0.406E+02 -.577E+02 0.661E+00 -.257E+01 0.463E+01 0.283E-03 0.371E-03 0.198E-03
0.496E+01 -.462E+02 -.456E+02 -.552E+01 0.495E+02 0.497E+02 0.557E+00 -.329E+01 -.415E+01 -.196E-03 0.180E-03 0.190E-03
0.776E+02 -.138E+02 0.775E+01 -.832E+02 0.134E+02 -.841E+01 0.565E+01 0.484E+00 0.662E+00 0.272E-04 -.106E-03 0.158E-03
0.539E+01 -.550E+02 -.559E+02 -.441E+01 0.579E+02 0.606E+02 -.975E+00 -.297E+01 -.466E+01 0.466E-04 -.587E-04 0.579E-04
-.242E+01 -.546E+02 0.513E+02 0.451E+01 0.574E+02 -.557E+02 -.209E+01 -.279E+01 0.441E+01 0.602E-04 -.147E-03 0.785E-04
-.156E+03 0.119E+03 0.514E+02 0.182E+03 -.127E+03 -.710E+02 -.259E+02 0.775E+01 0.196E+02 0.471E-03 0.203E-03 0.607E-03
0.129E+03 0.165E+03 -.137E+02 -.151E+03 -.200E+03 0.169E+02 0.226E+02 0.356E+02 -.319E+01 0.770E-03 0.891E-03 0.673E-03
0.141E+03 0.554E+02 -.195E+02 -.158E+03 -.838E+02 0.193E+02 0.169E+02 0.283E+02 0.254E+00 0.104E-02 -.118E-02 0.866E-03
-----------------------------------------------------------------------------------------------
-.187E+02 -.586E+02 -.179E+02 -.568E-13 -.711E-13 -.711E-13 0.187E+02 0.586E+02 0.179E+02 0.445E-02 -.105E-02 0.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74790 10.22514 10.71496 -0.007017 0.019136 0.005492
6.81236 10.95356 9.36374 0.031078 0.025170 0.004036
7.54734 12.06214 9.53364 -0.006996 0.001348 -0.013024
5.02630 7.63325 11.27660 -0.008855 -0.007903 -0.007385
24.52280 10.16729 9.69254 0.004819 -0.038833 0.022066
3.60074 11.93422 10.49708 -0.018828 -0.003335 -0.009083
6.81524 10.45134 8.38699 0.000375 -0.008864 -0.002007
8.13970 12.49719 8.72210 -0.008974 -0.018133 0.024454
7.59213 12.58215 10.49615 0.000214 -0.001153 -0.021513
5.61501 6.72032 11.44037 -0.003131 -0.003594 -0.004735
4.65861 8.00335 12.24665 0.005171 0.001998 0.008401
4.16190 7.40073 10.63608 -0.000733 0.003427 0.002922
25.60098 9.85724 9.70274 -0.004612 0.006231 0.001322
24.39018 10.70956 8.72982 -0.008158 0.007936 -0.019149
24.41200 10.86170 10.55588 -0.002254 0.000799 -0.000520
2.51376 11.83783 10.36977 0.010462 0.003239 -0.000053
3.80145 12.51160 11.41377 0.000407 -0.001181 0.013613
4.01822 12.47560 9.63257 0.000357 0.011669 0.003793
5.87075 8.59001 10.62744 0.013872 -0.012137 -0.005164
23.78434 9.02878 9.79504 0.011152 0.018905 -0.004020
4.14179 10.61312 10.58705 -0.008346 -0.004727 0.000555
-----------------------------------------------------------------------------------
total drift: -0.008190 -0.014961 -0.003824
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7418970287 eV
energy without entropy= -111.7230056958 energy(sigma->0) = -111.73559992
d Force = 0.2172168E-04[-0.477E-05, 0.482E-04] d Energy = 0.2074136E-04 0.980E-06
d Force =-0.1623824E+00[-0.162E+00,-0.163E+00] d Ewald =-0.1623824E+00 0.144E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7712257E-04 (-0.1514175E-02)
number of electron 54.0000010 magnetization 1.7420909
augmentation part 2.3917966 magnetization 0.1771167
free energy = -0.111741968596E+03 energy without entropy= -0.111722862129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1024256E-04 (-0.3498009E-04)
number of electron 54.0000010 magnetization 1.7422562
augmentation part 2.3911264 magnetization 0.1689948
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2965
0.2965
free energy = -0.111741978838E+03 energy without entropy= -0.111723972570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1323700E-04 (-0.2426982E-05)
number of electron 54.0000010 magnetization 1.7424190
augmentation part 2.3915339 magnetization 0.1729759
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6483
0.8793 0.4173
free energy = -0.111741992075E+03 energy without entropy= -0.111723379500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 4) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2652147E-05 (-0.1158601E-05)
number of electron 54.0000010 magnetization 1.7424190
augmentation part 2.3915339 magnetization 0.1729759
free energy = -0.111741994727E+03 energy without entropy= -0.111722362775E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3484 2 -59.1248 3 -59.4005 4 -60.0100 5 -59.2694
6 -60.0882 7 -42.5358 8 -42.5482 9 -42.5437 10 -42.2540
11 -42.3229 12 -42.2287 13 -42.1667 14 -41.4933 15 -41.4807
16 -42.3512 17 -42.3616 18 -42.3387 19 -81.0686 20 -79.7006
21 -81.0904
E-fermi : -4.5642 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 -25.9364 1.00000
2 -25.4779 1.00000
3 -24.4531 1.00000
4 -19.3853 1.00000
5 -17.5392 1.00000
6 -17.1577 1.00000
7 -15.7207 1.00000
8 -14.7321 1.00000
9 -13.3703 1.00000
10 -12.2581 1.00000
11 -11.9383 1.00000
12 -11.4298 1.00000
13 -11.3477 1.00000
14 -11.1674 1.00000
15 -10.9376 1.00000
16 -10.7336 1.00000
17 -10.4003 1.00000
18 -10.3580 1.00000
19 -9.5476 1.00000
20 -9.0463 1.00000
21 -8.1867 1.00000
22 -7.8728 1.00000
23 -7.8118 1.00000
24 -7.3779 1.00000
25 -7.2614 1.00000
26 -6.4591 1.00000
27 -5.3990 1.00000
28 -4.6633 0.86770
29 -2.1092 -0.00000
30 -0.7161 -0.00000
31 -0.5867 -0.00000
32 -0.3350 -0.00000
33 -0.2253 -0.00000
34 -0.1079 -0.00000
35 -0.0742 -0.00000
36 0.1341 -0.00000
37 0.1614 -0.00000
38 0.2155 -0.00000
39 0.2665 -0.00000
40 0.3023 -0.00000
41 0.3413 -0.00000
42 0.3687 -0.00000
43 0.4345 -0.00000
44 0.4692 -0.00000
45 0.4891 -0.00000
46 0.5230 -0.00000
47 0.5636 -0.00000
48 0.5728 -0.00000
49 0.5909 -0.00000
50 0.6031 -0.00000
51 0.6318 -0.00000
52 0.6488 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8448 1.00000
2 -25.3874 1.00000
3 -23.5572 1.00000
4 -19.3438 1.00000
5 -17.5098 1.00000
6 -17.1372 1.00000
7 -15.3942 1.00000
8 -14.6611 1.00000
9 -13.2685 1.00000
10 -12.2085 1.00000
11 -11.8716 1.00000
12 -11.3764 1.00000
13 -11.3144 1.00000
14 -11.1302 1.00000
15 -10.9224 1.00000
16 -10.3484 1.00000
17 -10.2627 1.00000
18 -10.0834 1.00000
19 -9.1158 1.00000
20 -8.8630 1.00000
21 -8.0046 1.00000
22 -7.7860 1.00000
23 -7.7231 1.00000
24 -7.3336 1.00000
25 -7.1661 1.00000
26 -4.9931 1.00488
27 -4.4633 0.12743
28 -3.1512 -0.00000
29 -2.0436 -0.00000
30 -0.6231 -0.00000
31 -0.4834 -0.00000
32 -0.2802 -0.00000
33 -0.1571 -0.00000
34 -0.0713 -0.00000
35 0.0833 -0.00000
36 0.1652 -0.00000
37 0.2008 -0.00000
38 0.2739 -0.00000
39 0.2983 -0.00000
40 0.3521 -0.00000
41 0.3747 -0.00000
42 0.3956 -0.00000
43 0.4580 -0.00000
44 0.4753 -0.00000
45 0.4925 -0.00000
46 0.5392 -0.00000
47 0.5790 -0.00000
48 0.5834 -0.00000
49 0.5933 -0.00000
50 0.6357 -0.00000
51 0.6394 -0.00000
52 0.6797 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.538 38.436 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.193 -4.591 -1.678 -1.543 -1.675 0.657 0.494 0.663
-4.591 2.591 1.178 0.953 1.178 -0.417 -0.250 -0.423
-1.678 1.178 5.123 -0.451 -0.457 -1.629 0.147 0.219
-1.543 0.953 -0.451 2.600 -0.510 0.147 -0.586 0.166
-1.675 1.178 -0.457 -0.510 4.964 0.218 0.167 -1.551
0.657 -0.417 -1.629 0.147 0.218 0.545 -0.040 -0.090
0.494 -0.250 0.147 -0.586 0.167 -0.040 0.156 -0.047
0.663 -0.423 0.219 0.166 -1.551 -0.090 -0.047 0.510
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.292 0.068 0.258 0.057 -0.002 -0.009 -0.003
0.015 0.068 0.157 0.157 0.056 -0.043 -0.002 -0.004
-0.050 0.258 0.157 0.561 0.138 -0.005 -0.050 -0.004
0.017 0.057 0.056 0.138 0.144 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.93535 1779.04876 188.24568 202.69453 -340.92070 -317.33712
Hartree 1717.95090 2179.87128 1043.86967 104.14109 -274.75530 -228.33892
E(xc) -214.42778 -213.35301 -214.35424 0.75661 0.00436 -0.32554
Local -3355.60320 -4498.42424 -1825.02151 -299.38278 612.91060 539.82577
n-local -86.17033 -84.23965 -95.26498 -1.81267 -3.12447 -1.48956
augment 13.18886 12.11332 16.49845 0.23914 0.64539 0.28388
Kinetic 849.01847 821.25673 881.69281 -6.55848 5.15883 7.31285
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1635717 -2.7826725 -3.3899693 0.0774363 -0.0812825 -0.0686261
in kB -0.4223836 -0.3715279 -0.4526110 0.0103389 -0.0108524 -0.0091626
external PRESSURE = -0.4155075 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.985E+02 -.583E+02 -.817E+02 0.991E+02 0.590E+02 0.797E+02 -.601E+00 -.700E+00 0.198E+01 0.387E-02 0.518E-02 0.130E-01
-.450E+02 0.298E+02 0.778E+02 0.435E+02 -.316E+02 -.768E+02 0.155E+01 0.171E+01 -.105E+01 -.158E-01 -.113E-01 0.233E-01
-.126E+03 -.128E+03 0.162E+02 0.126E+03 0.128E+03 -.162E+02 -.684E+00 -.537E+00 -.134E-01 -.130E-01 -.128E-01 0.138E-01
0.679E+02 0.169E+03 -.794E+02 -.720E+02 -.174E+03 0.824E+02 0.413E+01 0.509E+01 -.298E+01 0.948E-02 0.212E-01 -.200E-02
-.505E+02 -.113E+03 0.110E+02 0.515E+02 0.117E+03 -.113E+02 -.111E+01 -.427E+01 0.322E+00 0.279E-01 0.574E-01 -.794E-02
0.112E+03 -.163E+03 0.113E+01 -.116E+03 0.170E+03 -.168E+01 0.301E+01 -.640E+01 0.543E+00 0.230E-01 -.174E-01 0.445E-02
-.131E+02 0.254E+02 0.703E+02 0.131E+02 -.280E+02 -.752E+02 -.272E-01 0.256E+01 0.493E+01 -.175E-02 0.106E-02 0.559E-02
-.460E+02 -.359E+02 0.457E+02 0.491E+02 0.381E+02 -.499E+02 -.309E+01 -.225E+01 0.423E+01 -.228E-02 -.128E-02 0.206E-02
-.239E+02 -.456E+02 -.478E+02 0.241E+02 0.483E+02 0.528E+02 -.253E+00 -.271E+01 -.501E+01 -.293E-02 -.485E-02 0.148E-02
-.280E+02 0.734E+02 -.186E+02 0.311E+02 -.782E+02 0.194E+02 -.305E+01 0.475E+01 -.852E+00 0.325E-03 0.380E-02 0.125E-05
0.277E+02 0.653E+01 -.708E+02 -.296E+02 -.472E+01 0.758E+02 0.192E+01 -.182E+01 -.497E+01 0.247E-02 0.438E-02 -.242E-02
0.580E+02 0.412E+02 0.287E+02 -.625E+02 -.425E+02 -.320E+02 0.445E+01 0.120E+01 0.328E+01 0.272E-02 0.292E-02 0.661E-03
-.596E+02 0.731E+01 0.719E+00 0.645E+02 -.873E+01 -.674E+00 -.488E+01 0.141E+01 -.433E-01 0.109E-01 0.385E-02 -.484E-03
0.596E+01 -.380E+02 0.530E+02 -.662E+01 0.406E+02 -.576E+02 0.661E+00 -.256E+01 0.462E+01 0.208E-02 0.819E-02 -.618E-02
0.497E+01 -.462E+02 -.456E+02 -.554E+01 0.495E+02 0.497E+02 0.559E+00 -.330E+01 -.415E+01 0.227E-02 0.965E-02 0.525E-02
0.776E+02 -.139E+02 0.775E+01 -.832E+02 0.134E+02 -.842E+01 0.565E+01 0.481E+00 0.664E+00 0.415E-02 -.213E-02 0.741E-03
0.538E+01 -.549E+02 -.559E+02 -.442E+01 0.579E+02 0.606E+02 -.975E+00 -.297E+01 -.466E+01 0.442E-02 -.352E-02 -.871E-03
-.243E+01 -.546E+02 0.512E+02 0.452E+01 0.574E+02 -.556E+02 -.209E+01 -.279E+01 0.440E+01 0.325E-02 -.409E-02 0.213E-02
-.156E+03 0.119E+03 0.512E+02 0.182E+03 -.127E+03 -.708E+02 -.259E+02 0.774E+01 0.196E+02 0.351E-03 0.397E-01 0.109E-01
0.129E+03 0.165E+03 -.137E+02 -.151E+03 -.200E+03 0.168E+02 0.226E+02 0.356E+02 -.317E+01 -.135E-01 -.759E-02 0.218E-02
0.141E+03 0.555E+02 -.193E+02 -.158E+03 -.838E+02 0.190E+02 0.169E+02 0.283E+02 0.304E+00 0.468E-01 -.393E-02 0.339E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.587E+02 -.180E+02 0.000E+00 0.114E-12 -.213E-13 0.187E+02 0.586E+02 0.179E+02 0.948E-01 0.886E-01 0.994E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74744 10.22577 10.71512 -0.003098 0.003229 -0.004886
6.81268 10.95383 9.36407 0.010762 -0.011738 -0.011374
7.54732 12.06185 9.53319 0.011750 0.036172 0.006252
5.02638 7.63332 11.27644 -0.006025 -0.007245 -0.000440
24.52291 10.16692 9.69306 0.003281 -0.028881 -0.008545
3.60029 11.93422 10.49714 -0.006396 0.009440 -0.001940
6.81567 10.45039 8.38742 0.000174 -0.003868 0.009921
8.14039 12.49614 8.72194 -0.007397 -0.015883 0.020817
7.59156 12.58276 10.49563 0.001296 -0.004967 -0.030976
5.61515 6.72026 11.43940 -0.004261 -0.003918 -0.004243
4.65909 8.00286 12.24697 0.005384 0.000082 0.006011
4.16188 7.40139 10.63612 -0.004730 0.002275 0.000132
25.60088 9.85745 9.70272 0.004162 0.005359 0.001848
24.39001 10.70935 8.72970 -0.005267 0.001892 -0.003843
24.41186 10.86137 10.55566 -0.003934 0.007714 0.010670
2.51357 11.83837 10.36960 0.002449 -0.000146 -0.000281
3.80118 12.51086 11.41461 -0.002934 -0.004841 0.006072
4.01796 12.47675 9.63321 -0.000692 0.007943 0.006882
5.87085 8.59034 10.62785 0.016653 -0.000161 -0.005975
23.78490 9.02872 9.79502 0.002555 0.011795 0.000102
4.14155 10.61319 10.58613 -0.013735 -0.004252 0.003795
-----------------------------------------------------------------------------------
total drift: -0.006906 -0.012917 -0.005014
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7419947273 eV
energy without entropy= -111.7223627750 energy(sigma->0) = -111.73545074
d Force = 0.9849655E-04[ 0.522E-04, 0.145E-03] d Energy = 0.9769859E-04 0.798E-06
d Force =-0.1882048E+00[-0.188E+00,-0.189E+00] d Ewald =-0.1882048E+00-0.372E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000098 1 .order -0.000098 -0.000145 -0.000052
(g-gl).g = 0.295E-03 g.g = 0.417E-03 gl.gl = 0.301E-03
g(Force) = 0.417E-03 g(Stress)= 0.000E+00 ortho =-0.136E-04
gamma = 0.97927
trial = 0.35879
opt step = 0.56095 (harmonic = 0.56095) maximal distance =0.00179553
next E = -111.742010 (d E = -0.00011)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8039478E-06 (-0.4790150E-03)
number of electron 54.0000010 magnetization 1.7424940
augmentation part 2.3915384 magnetization 0.1721007
free energy = -0.111741992879E+03 energy without entropy= -0.111723564900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9457165E-05 (-0.1268893E-04)
number of electron 54.0000010 magnetization 1.7424122
augmentation part 2.3921330 magnetization 0.1779053
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
0.3854
free energy = -0.111742002336E+03 energy without entropy= -0.111722722142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 3) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4703266E-05 (-0.1574944E-05)
number of electron 54.0000010 magnetization 1.7424122
augmentation part 2.3921330 magnetization 0.1779053
free energy = -0.111742007040E+03 energy without entropy= -0.111722912342E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3493 2 -59.1253 3 -59.4001 4 -60.0097 5 -59.2693
6 -60.0885 7 -42.5333 8 -42.5487 9 -42.5412 10 -42.2537
11 -42.3222 12 -42.2293 13 -42.1685 14 -41.4898 15 -41.4824
16 -42.3532 17 -42.3604 18 -42.3379 19 -81.0677 20 -79.6983
21 -81.0926
E-fermi : -4.5640 XC(G=0): -0.2821 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9369 1.00000
2 -25.4784 1.00000
3 -24.4547 1.00000
4 -19.3874 1.00000
5 -17.5394 1.00000
6 -17.1577 1.00000
7 -15.7200 1.00000
8 -14.7309 1.00000
9 -13.3703 1.00000
10 -12.2581 1.00000
11 -11.9388 1.00000
12 -11.4298 1.00000
13 -11.3486 1.00000
14 -11.1673 1.00000
15 -10.9383 1.00000
16 -10.7347 1.00000
17 -10.4009 1.00000
18 -10.3580 1.00000
19 -9.5472 1.00000
20 -9.0456 1.00000
21 -8.1863 1.00000
22 -7.8726 1.00000
23 -7.8126 1.00000
24 -7.3788 1.00000
25 -7.2618 1.00000
26 -6.4572 1.00000
27 -5.3971 1.00000
28 -4.6640 0.87003
29 -2.1074 -0.00000
30 -0.7157 -0.00000
31 -0.5866 -0.00000
32 -0.3347 -0.00000
33 -0.2256 -0.00000
34 -0.1093 -0.00000
35 -0.0733 -0.00000
36 0.1384 -0.00000
37 0.1645 -0.00000
38 0.2176 -0.00000
39 0.2689 -0.00000
40 0.3047 -0.00000
41 0.3438 -0.00000
42 0.3711 -0.00000
43 0.4352 -0.00000
44 0.4697 -0.00000
45 0.4884 -0.00000
46 0.5240 -0.00000
47 0.5648 -0.00000
48 0.5750 -0.00000
49 0.5900 -0.00000
50 0.6068 -0.00000
51 0.6356 -0.00000
52 0.6500 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8454 1.00000
2 -25.3880 1.00000
3 -23.5593 1.00000
4 -19.3460 1.00000
5 -17.5100 1.00000
6 -17.1372 1.00000
7 -15.3934 1.00000
8 -14.6598 1.00000
9 -13.2685 1.00000
10 -12.2086 1.00000
11 -11.8722 1.00000
12 -11.3765 1.00000
13 -11.3152 1.00000
14 -11.1301 1.00000
15 -10.9231 1.00000
16 -10.3488 1.00000
17 -10.2628 1.00000
18 -10.0845 1.00000
19 -9.1156 1.00000
20 -8.8622 1.00000
21 -8.0041 1.00000
22 -7.7860 1.00000
23 -7.7241 1.00000
24 -7.3345 1.00000
25 -7.1664 1.00000
26 -4.9915 1.00501
27 -4.4622 0.12496
28 -3.1524 -0.00000
29 -2.0418 -0.00000
30 -0.6227 -0.00000
31 -0.4822 -0.00000
32 -0.2794 -0.00000
33 -0.1552 -0.00000
34 -0.0701 -0.00000
35 0.0845 -0.00000
36 0.1623 -0.00000
37 0.2006 -0.00000
38 0.2730 -0.00000
39 0.2983 -0.00000
40 0.3466 -0.00000
41 0.3748 -0.00000
42 0.3949 -0.00000
43 0.4580 -0.00000
44 0.4737 -0.00000
45 0.4896 -0.00000
46 0.5355 -0.00000
47 0.5758 -0.00000
48 0.5815 -0.00000
49 0.5916 -0.00000
50 0.6324 -0.00000
51 0.6376 -0.00000
52 0.6759 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.538 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.192 -4.590 -1.676 -1.543 -1.676 0.656 0.494 0.664
-4.590 2.591 1.177 0.953 1.178 -0.417 -0.250 -0.423
-1.676 1.177 5.120 -0.451 -0.457 -1.628 0.148 0.219
-1.543 0.953 -0.451 2.598 -0.510 0.147 -0.586 0.165
-1.676 1.178 -0.457 -0.510 4.966 0.218 0.166 -1.551
0.656 -0.417 -1.628 0.147 0.218 0.544 -0.040 -0.090
0.494 -0.250 0.148 -0.586 0.166 -0.040 0.156 -0.047
0.664 -0.423 0.219 0.165 -1.551 -0.090 -0.047 0.511
total augmentation occupancy for first ion, spin component: 2
0.565 -0.357 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.357 0.291 0.067 0.257 0.057 -0.002 -0.009 -0.003
0.015 0.067 0.157 0.157 0.056 -0.043 -0.002 -0.004
-0.049 0.257 0.157 0.560 0.138 -0.005 -0.050 -0.004
0.017 0.057 0.056 0.138 0.144 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.17696 1779.11562 188.04292 202.70188 -340.80826 -317.28023
Hartree 1717.99047 2179.97582 1043.92433 104.10983 -274.70422 -228.32225
E(xc) -214.43040 -213.35517 -214.35808 0.75645 0.00475 -0.32618
Local -3355.83952 -4498.58597 -1824.96701 -299.36174 612.73029 539.78374
n-local -86.15038 -84.23436 -95.24955 -1.82015 -3.12662 -1.47400
augment 13.18142 12.10963 16.49574 0.24146 0.64695 0.27935
Kinetic 848.98060 821.24803 881.72869 -6.53157 5.17327 7.27800
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1466999 -2.7822529 -3.4388084 0.0961782 -0.0838290 -0.0615797
in kB -0.4201309 -0.3714719 -0.4591317 0.0128412 -0.0111924 -0.0082218
external PRESSURE = -0.4169115 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.984E+02 -.583E+02 -.817E+02 0.990E+02 0.590E+02 0.797E+02 -.606E+00 -.720E+00 0.195E+01 0.972E-03 0.122E-02 0.543E-02
-.450E+02 0.299E+02 0.778E+02 0.435E+02 -.316E+02 -.768E+02 0.155E+01 0.170E+01 -.106E+01 -.967E-02 -.731E-02 0.723E-02
-.126E+03 -.128E+03 0.162E+02 0.126E+03 0.128E+03 -.162E+02 -.681E+00 -.532E+00 -.844E-02 -.389E-02 -.819E-03 0.814E-02
0.679E+02 0.169E+03 -.794E+02 -.720E+02 -.174E+03 0.823E+02 0.413E+01 0.509E+01 -.298E+01 0.351E-02 0.875E-02 -.185E-03
-.505E+02 -.113E+03 0.110E+02 0.516E+02 0.117E+03 -.113E+02 -.111E+01 -.427E+01 0.311E+00 0.901E-02 0.231E-01 -.952E-02
0.112E+03 -.163E+03 0.110E+01 -.116E+03 0.170E+03 -.164E+01 0.302E+01 -.640E+01 0.542E+00 0.114E-01 -.612E-02 0.537E-03
-.131E+02 0.254E+02 0.703E+02 0.131E+02 -.280E+02 -.752E+02 -.273E-01 0.256E+01 0.492E+01 -.121E-02 0.687E-03 0.186E-02
-.460E+02 -.359E+02 0.457E+02 0.491E+02 0.381E+02 -.499E+02 -.309E+01 -.225E+01 0.423E+01 -.994E-03 0.489E-03 0.841E-03
-.238E+02 -.456E+02 -.478E+02 0.241E+02 0.483E+02 0.527E+02 -.251E+00 -.271E+01 -.500E+01 -.737E-03 -.205E-02 0.926E-03
-.280E+02 0.734E+02 -.185E+02 0.311E+02 -.782E+02 0.194E+02 -.305E+01 0.475E+01 -.849E+00 -.539E-05 0.145E-02 0.491E-03
0.277E+02 0.655E+01 -.708E+02 -.296E+02 -.474E+01 0.758E+02 0.191E+01 -.181E+01 -.497E+01 0.628E-03 0.194E-02 -.114E-02
0.580E+02 0.412E+02 0.287E+02 -.625E+02 -.424E+02 -.320E+02 0.446E+01 0.120E+01 0.328E+01 0.934E-03 0.786E-03 0.306E-03
-.596E+02 0.730E+01 0.730E+00 0.645E+02 -.871E+01 -.686E+00 -.489E+01 0.141E+01 -.419E-01 0.442E-02 0.139E-02 -.314E-03
0.596E+01 -.380E+02 0.530E+02 -.663E+01 0.406E+02 -.576E+02 0.661E+00 -.256E+01 0.461E+01 0.434E-03 0.309E-02 -.230E-02
0.498E+01 -.462E+02 -.456E+02 -.555E+01 0.496E+02 0.497E+02 0.560E+00 -.330E+01 -.416E+01 0.899E-03 0.420E-02 0.194E-02
0.776E+02 -.139E+02 0.776E+01 -.832E+02 0.134E+02 -.843E+01 0.565E+01 0.479E+00 0.665E+00 0.157E-02 -.117E-02 0.235E-03
0.539E+01 -.549E+02 -.560E+02 -.442E+01 0.578E+02 0.606E+02 -.975E+00 -.296E+01 -.466E+01 0.212E-02 -.996E-03 -.859E-03
-.244E+01 -.547E+02 0.512E+02 0.452E+01 0.575E+02 -.556E+02 -.209E+01 -.279E+01 0.440E+01 0.156E-02 -.230E-02 0.739E-03
-.156E+03 0.119E+03 0.512E+02 0.182E+03 -.127E+03 -.708E+02 -.259E+02 0.773E+01 0.196E+02 -.193E-02 0.123E-01 -.244E-02
0.129E+03 0.165E+03 -.136E+02 -.151E+03 -.200E+03 0.168E+02 0.226E+02 0.357E+02 -.316E+01 -.171E-01 -.296E-02 0.154E-02
0.141E+03 0.555E+02 -.192E+02 -.158E+03 -.839E+02 0.188E+02 0.169E+02 0.283E+02 0.320E+00 0.190E-01 -.236E-02 0.277E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.587E+02 -.179E+02 -.284E-13 -.426E-13 0.782E-13 0.187E+02 0.586E+02 0.179E+02 0.210E-01 0.333E-01 0.411E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74718 10.22611 10.71521 0.004460 0.000480 0.000012
6.81286 10.95398 9.36425 -0.003115 -0.035495 -0.022335
7.54732 12.06168 9.53293 0.021802 0.054503 0.016863
5.02643 7.63336 11.27636 -0.003807 -0.005795 0.002596
24.52297 10.16671 9.69335 -0.000522 -0.014097 -0.022594
3.60004 11.93423 10.49717 0.000862 0.015179 0.001318
6.81590 10.44986 8.38766 0.000909 0.000565 0.016915
8.14078 12.49555 8.72185 -0.006422 -0.014672 0.018889
7.59124 12.58311 10.49533 0.001386 -0.007299 -0.036282
5.61522 6.72022 11.43885 -0.005008 -0.003674 -0.004159
4.65937 8.00258 12.24716 0.005726 -0.000561 0.004575
4.16186 7.40176 10.63614 -0.006796 0.001797 -0.001301
25.60082 9.85757 9.70270 0.010751 0.002635 0.001111
24.38991 10.70924 8.72962 -0.002352 -0.002041 0.002665
24.41178 10.86118 10.55554 -0.004274 0.013051 0.018264
2.51346 11.83867 10.36950 -0.002002 -0.001690 -0.000564
3.80103 12.51044 11.41508 -0.004376 -0.006893 0.002035
4.01781 12.47740 9.63357 -0.001455 0.005919 0.008699
5.87090 8.59053 10.62807 0.016298 0.003978 -0.007343
23.78522 9.02868 9.79501 -0.001974 -0.003546 0.001837
4.14141 10.61323 10.58562 -0.020091 -0.002344 -0.001202
-----------------------------------------------------------------------------------
total drift: -0.006048 -0.016027 -0.003429
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7420070396 eV
energy without entropy= -111.7229123416 energy(sigma->0) = -111.73564214
d Force = 0.1595479E-04[ 0.250E-05, 0.294E-04] d Energy = 0.1231223E-04 0.364E-05
d Force =-0.1057040E+00[-0.106E+00,-0.106E+00] d Ewald =-0.1057040E+00-0.718E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8020758E-04 (-0.1139736E-02)
number of electron 54.0000010 magnetization 1.7427041
augmentation part 2.3913914 magnetization 0.1699622
free energy = -0.111742082544E+03 energy without entropy= -0.111723979866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2122010E-06 (-0.3283985E-04)
number of electron 54.0000010 magnetization 1.7425166
augmentation part 2.3925855 magnetization 0.1823581
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3201
0.3201
free energy = -0.111742082756E+03 energy without entropy= -0.111722234863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2344108E-05 (-0.5120699E-05)
number of electron 54.0000010 magnetization 1.7425166
augmentation part 2.3925855 magnetization 0.1823581
free energy = -0.111742085100E+03 energy without entropy= -0.111722896058E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3488 2 -59.1242 3 -59.3992 4 -60.0089 5 -59.2698
6 -60.0889 7 -42.5362 8 -42.5551 9 -42.5478 10 -42.2536
11 -42.3210 12 -42.2300 13 -42.1715 14 -41.4883 15 -41.4784
16 -42.3553 17 -42.3601 18 -42.3381 19 -81.0659 20 -79.7007
21 -81.0917
E-fermi : -4.5650 XC(G=0): -0.2815 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9348 1.00000
2 -25.4763 1.00000
3 -24.4611 1.00000
4 -19.3845 1.00000
5 -17.5387 1.00000
6 -17.1573 1.00000
7 -15.7190 1.00000
8 -14.7342 1.00000
9 -13.3697 1.00000
10 -12.2565 1.00000
11 -11.9396 1.00000
12 -11.4289 1.00000
13 -11.3484 1.00000
14 -11.1665 1.00000
15 -10.9379 1.00000
16 -10.7376 1.00000
17 -10.3998 1.00000
18 -10.3579 1.00000
19 -9.5501 1.00000
20 -9.0481 1.00000
21 -8.1862 1.00000
22 -7.8719 1.00000
23 -7.8127 1.00000
24 -7.3767 1.00000
25 -7.2612 1.00000
26 -6.4577 1.00000
27 -5.3973 1.00000
28 -4.6648 0.86940
29 -2.1096 -0.00000
30 -0.7149 -0.00000
31 -0.5857 -0.00000
32 -0.3334 -0.00000
33 -0.2230 -0.00000
34 -0.1068 -0.00000
35 -0.0729 -0.00000
36 0.1379 -0.00000
37 0.1650 -0.00000
38 0.2173 -0.00000
39 0.2687 -0.00000
40 0.3054 -0.00000
41 0.3418 -0.00000
42 0.3732 -0.00000
43 0.4382 -0.00000
44 0.4692 -0.00000
45 0.4909 -0.00000
46 0.5233 -0.00000
47 0.5634 -0.00000
48 0.5758 -0.00000
49 0.5896 -0.00000
50 0.6067 -0.00000
51 0.6357 -0.00000
52 0.6499 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8431 1.00000
2 -25.3859 1.00000
3 -23.5661 1.00000
4 -19.3431 1.00000
5 -17.5093 1.00000
6 -17.1368 1.00000
7 -15.3921 1.00000
8 -14.6631 1.00000
9 -13.2677 1.00000
10 -12.2070 1.00000
11 -11.8730 1.00000
12 -11.3755 1.00000
13 -11.3152 1.00000
14 -11.1293 1.00000
15 -10.9227 1.00000
16 -10.3480 1.00000
17 -10.2624 1.00000
18 -10.0866 1.00000
19 -9.1183 1.00000
20 -8.8645 1.00000
21 -8.0039 1.00000
22 -7.7851 1.00000
23 -7.7242 1.00000
24 -7.3324 1.00000
25 -7.1659 1.00000
26 -4.9918 1.00507
27 -4.4634 0.12553
28 -3.1533 -0.00000
29 -2.0440 -0.00000
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31 -0.4821 -0.00000
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33 -0.1557 -0.00000
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36 0.1634 -0.00000
37 0.1999 -0.00000
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41 0.3744 -0.00000
42 0.3957 -0.00000
43 0.4573 -0.00000
44 0.4748 -0.00000
45 0.4893 -0.00000
46 0.5347 -0.00000
47 0.5763 -0.00000
48 0.5830 -0.00000
49 0.5921 -0.00000
50 0.6342 -0.00000
51 0.6391 -0.00000
52 0.6770 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.538 38.436 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
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total augmentation occupancy for first ion, spin component: 1
9.187 -4.587 -1.675 -1.543 -1.674 0.656 0.494 0.663
-4.587 2.589 1.176 0.952 1.177 -0.417 -0.250 -0.423
-1.675 1.176 5.116 -0.452 -0.458 -1.627 0.148 0.219
-1.543 0.952 -0.452 2.597 -0.509 0.147 -0.585 0.165
-1.674 1.177 -0.458 -0.509 4.966 0.218 0.166 -1.551
0.656 -0.417 -1.627 0.147 0.218 0.544 -0.040 -0.090
0.494 -0.250 0.148 -0.585 0.166 -0.040 0.156 -0.046
0.663 -0.423 0.219 0.165 -1.551 -0.090 -0.046 0.511
total augmentation occupancy for first ion, spin component: 2
0.565 -0.357 0.016 -0.048 0.018 -0.012 -0.018 -0.010
-0.357 0.291 0.067 0.256 0.057 -0.002 -0.009 -0.003
0.016 0.067 0.157 0.157 0.056 -0.043 -0.002 -0.004
-0.048 0.256 0.157 0.559 0.138 -0.005 -0.050 -0.004
0.018 0.057 0.056 0.138 0.144 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.34599 1779.01555 187.88634 202.62719 -340.60024 -317.23166
Hartree 1718.10355 2179.88826 1043.77537 104.06961 -274.60803 -228.29533
E(xc) -214.43071 -213.35515 -214.35938 0.75622 0.00580 -0.32675
Local -3356.11174 -4498.40741 -1824.64118 -299.24534 612.42735 539.74368
n-local -86.16641 -84.25352 -95.25666 -1.81980 -3.13200 -1.46163
augment 13.18301 12.11177 16.49617 0.24040 0.64853 0.27437
Kinetic 848.99080 821.26133 881.73571 -6.53116 5.17419 7.23014
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1413590 -2.7950172 -3.4194828 0.0971211 -0.0843986 -0.0671800
in kB -0.4194178 -0.3731761 -0.4565515 0.0129671 -0.0112685 -0.0089695
external PRESSURE = -0.4163818 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.984E+02 -.584E+02 -.818E+02 0.990E+02 0.591E+02 0.798E+02 -.610E+00 -.718E+00 0.196E+01 0.427E-03 0.401E-02 0.950E-02
-.451E+02 0.298E+02 0.777E+02 0.435E+02 -.315E+02 -.767E+02 0.155E+01 0.171E+01 -.106E+01 -.922E-02 0.220E-02 0.158E-01
-.126E+03 -.128E+03 0.162E+02 0.126E+03 0.128E+03 -.162E+02 -.689E+00 -.552E+00 -.126E-01 -.146E-01 -.144E-01 0.996E-02
0.679E+02 0.169E+03 -.793E+02 -.720E+02 -.174E+03 0.823E+02 0.413E+01 0.510E+01 -.297E+01 0.501E-02 0.135E-01 0.211E-04
-.505E+02 -.113E+03 0.110E+02 0.516E+02 0.117E+03 -.113E+02 -.111E+01 -.426E+01 0.305E+00 0.150E-01 0.379E-01 -.921E-02
0.112E+03 -.163E+03 0.104E+01 -.115E+03 0.170E+03 -.158E+01 0.302E+01 -.640E+01 0.539E+00 0.180E-01 -.114E-01 0.697E-03
-.131E+02 0.255E+02 0.703E+02 0.131E+02 -.280E+02 -.752E+02 -.275E-01 0.256E+01 0.493E+01 -.155E-02 0.177E-02 0.240E-02
-.461E+02 -.358E+02 0.457E+02 0.492E+02 0.381E+02 -.500E+02 -.310E+01 -.225E+01 0.424E+01 -.143E-02 0.320E-03 0.233E-03
-.238E+02 -.457E+02 -.478E+02 0.241E+02 0.484E+02 0.528E+02 -.248E+00 -.271E+01 -.501E+01 -.163E-02 -.325E-02 0.284E-02
-.280E+02 0.734E+02 -.185E+02 0.311E+02 -.782E+02 0.193E+02 -.305E+01 0.475E+01 -.846E+00 -.132E-03 0.231E-02 0.834E-03
0.277E+02 0.656E+01 -.708E+02 -.296E+02 -.476E+01 0.758E+02 0.191E+01 -.181E+01 -.497E+01 0.103E-02 0.278E-02 -.186E-02
0.580E+02 0.412E+02 0.287E+02 -.625E+02 -.424E+02 -.320E+02 0.446E+01 0.120E+01 0.328E+01 0.164E-02 0.119E-02 0.730E-03
-.596E+02 0.727E+01 0.734E+00 0.645E+02 -.869E+01 -.693E+00 -.489E+01 0.141E+01 -.414E-01 0.605E-02 0.247E-02 -.216E-03
0.597E+01 -.380E+02 0.530E+02 -.664E+01 0.406E+02 -.576E+02 0.662E+00 -.256E+01 0.461E+01 0.848E-03 0.481E-02 -.298E-02
0.500E+01 -.462E+02 -.456E+02 -.556E+01 0.496E+02 0.497E+02 0.561E+00 -.330E+01 -.415E+01 0.158E-02 0.541E-02 0.188E-02
0.776E+02 -.139E+02 0.777E+01 -.833E+02 0.134E+02 -.844E+01 0.566E+01 0.478E+00 0.666E+00 0.212E-02 -.190E-02 0.265E-03
0.539E+01 -.548E+02 -.560E+02 -.442E+01 0.578E+02 0.606E+02 -.976E+00 -.296E+01 -.466E+01 0.356E-02 -.136E-02 -.704E-03
-.245E+01 -.547E+02 0.512E+02 0.454E+01 0.575E+02 -.555E+02 -.209E+01 -.280E+01 0.440E+01 0.267E-02 -.336E-02 0.643E-03
-.156E+03 0.119E+03 0.511E+02 0.182E+03 -.127E+03 -.706E+02 -.259E+02 0.772E+01 0.195E+02 -.117E-01 0.147E-01 0.297E-02
0.129E+03 0.165E+03 -.136E+02 -.151E+03 -.201E+03 0.168E+02 0.226E+02 0.357E+02 -.316E+01 -.236E-01 -.125E-02 0.835E-03
0.141E+03 0.556E+02 -.190E+02 -.158E+03 -.839E+02 0.186E+02 0.169E+02 0.284E+02 0.355E+00 0.420E-01 -.417E-02 0.433E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.587E+02 -.180E+02 0.000E+00 0.000E+00 0.213E-13 0.187E+02 0.586E+02 0.179E+02 0.362E-01 0.522E-01 0.780E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74686 10.22662 10.71533 0.000514 -0.005040 -0.003691
6.81307 10.95376 9.36424 0.007096 -0.011385 -0.008474
7.54757 12.06211 9.53278 -0.002372 0.012114 0.008669
5.02645 7.63334 11.27626 0.001615 -0.000031 0.004523
24.52305 10.16624 9.69350 -0.002570 0.007455 -0.026020
3.59969 11.93442 10.49723 0.007007 0.016751 0.006402
6.81626 10.44910 8.38822 0.002848 -0.002386 0.010292
8.14126 12.49452 8.72195 0.004173 -0.004060 0.005707
7.59080 12.58351 10.49447 0.003308 0.002892 -0.020258
5.61527 6.72013 11.43802 -0.005076 -0.004614 -0.003795
4.65983 8.00217 12.24748 0.006316 -0.001934 0.002022
4.16176 7.40232 10.63616 -0.008549 0.001547 -0.002861
25.60087 9.85778 9.70269 0.017219 0.000416 -0.000044
24.38975 10.70905 8.72955 0.000298 -0.006919 0.008584
24.41161 10.86108 10.55558 -0.003382 0.011177 0.015954
2.51328 11.83909 10.36935 -0.006645 -0.002414 -0.000736
3.80075 12.50976 11.41579 -0.005885 -0.007496 -0.001255
4.01758 12.47840 9.63419 -0.000655 0.004662 0.008693
5.87118 8.59086 10.62831 0.012846 0.006564 -0.004259
23.78565 9.02859 9.79501 -0.008239 -0.015852 0.002216
4.14097 10.61325 10.58486 -0.019866 -0.001449 -0.001670
-----------------------------------------------------------------------------------
total drift: -0.009231 -0.013512 -0.002995
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7420851002 eV
energy without entropy= -111.7228960580 energy(sigma->0) = -111.73568875
d Force = 0.1010693E-03[ 0.698E-04, 0.132E-03] d Energy = 0.7806062E-04 0.230E-04
d Force = 0.8762485E-01[ 0.879E-01, 0.874E-01] d Ewald = 0.8762485E-01-0.591E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000078 1 .order -0.000101 -0.000132 -0.000070
(g-gl).g = 0.480E-03 g.g = 0.510E-03 gl.gl = 0.417E-03
g(Force) = 0.510E-03 g(Stress)= 0.000E+00 ortho = 0.124E-04
gamma = 1.15068
trial = 0.25241
opt step = 0.53474 (harmonic = 0.53474) maximal distance =0.00212225
next E = -111.742147 (d E = -0.00014)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1354208E-04 (-0.1413116E-02)
number of electron 54.0000011 magnetization 1.7430404
augmentation part 2.3911040 magnetization 0.1663001
free energy = -0.111742096298E+03 energy without entropy= -0.111724528108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3749657E-04 (-0.5240008E-04)
number of electron 54.0000011 magnetization 1.7427087
augmentation part 2.3932669 magnetization 0.1889952
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2968
0.2968
free energy = -0.111742058802E+03 energy without entropy= -0.111721348320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2947339E-05 (-0.1329415E-04)
number of electron 54.0000011 magnetization 1.7424010
augmentation part 2.3924078 magnetization 0.1817265
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5674
0.5674 0.5674
free energy = -0.111742061749E+03 energy without entropy= -0.111722519182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3108695E-04 (-0.8360321E-05)
number of electron 54.0000011 magnetization 1.7427199
augmentation part 2.3907237 magnetization 0.1618597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7496
1.4480 0.4003 0.4003
free energy = -0.111742092836E+03 energy without entropy= -0.111725034648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 5) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.2152869E-04 (-0.3728744E-05)
number of electron 54.0000011 magnetization 1.7426814
augmentation part 2.3920092 magnetization 0.1769909
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8292
1.8107 0.7392 0.3835 0.3835
free energy = -0.111742071307E+03 energy without entropy= -0.111723107392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 6) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4934649E-04 (-0.1184242E-05)
number of electron 54.0000011 magnetization 1.7426811
augmentation part 2.3918768 magnetization 0.1757417
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6636
1.8096 0.7391 0.3835 0.3835 0.0023
free energy = -0.111742120654E+03 energy without entropy= -0.111723335962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1342002E-05 (-0.4719017E-07)
number of electron 54.0000011 magnetization 1.7426811
augmentation part 2.3918768 magnetization 0.1757417
free energy = -0.111742119312E+03 energy without entropy= -0.111723339154E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3495 2 -59.1250 3 -59.3972 4 -60.0091 5 -59.2705
6 -60.0882 7 -42.5375 8 -42.5586 9 -42.5543 10 -42.2539
11 -42.3208 12 -42.2309 13 -42.1739 14 -41.4879 15 -41.4741
16 -42.3555 17 -42.3585 18 -42.3388 19 -81.0654 20 -79.6998
21 -81.0918
E-fermi : -4.5659 XC(G=0): -0.2782 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9330 1.00000
2 -25.4746 1.00000
3 -24.4657 1.00000
4 -19.3823 1.00000
5 -17.5380 1.00000
6 -17.1569 1.00000
7 -15.7178 1.00000
8 -14.7365 1.00000
9 -13.3690 1.00000
10 -12.2550 1.00000
11 -11.9400 1.00000
12 -11.4280 1.00000
13 -11.3480 1.00000
14 -11.1658 1.00000
15 -10.9374 1.00000
16 -10.7401 1.00000
17 -10.3988 1.00000
18 -10.3576 1.00000
19 -9.5516 1.00000
20 -9.0503 1.00000
21 -8.1864 1.00000
22 -7.8713 1.00000
23 -7.8127 1.00000
24 -7.3747 1.00000
25 -7.2609 1.00000
26 -6.4565 1.00000
27 -5.3958 1.00000
28 -4.6663 0.87109
29 -2.1116 -0.00000
30 -0.7145 -0.00000
31 -0.5851 -0.00000
32 -0.3322 -0.00000
33 -0.2235 -0.00000
34 -0.1084 -0.00000
35 -0.0718 -0.00000
36 0.1470 -0.00000
37 0.1720 -0.00000
38 0.2223 -0.00000
39 0.2754 -0.00000
40 0.3107 -0.00000
41 0.3536 -0.00000
42 0.3790 -0.00000
43 0.4393 -0.00000
44 0.4760 -0.00000
45 0.4913 -0.00000
46 0.5290 -0.00000
47 0.5680 -0.00000
48 0.5875 -0.00000
49 0.5973 -0.00000
50 0.6170 -0.00000
51 0.6481 -0.00000
52 0.6582 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8413 1.00000
2 -25.3842 1.00000
3 -23.5718 1.00000
4 -19.3408 1.00000
5 -17.5087 1.00000
6 -17.1364 1.00000
7 -15.3909 1.00000
8 -14.6655 1.00000
9 -13.2669 1.00000
10 -12.2055 1.00000
11 -11.8736 1.00000
12 -11.3743 1.00000
13 -11.3149 1.00000
14 -11.1286 1.00000
15 -10.9223 1.00000
16 -10.3472 1.00000
17 -10.2620 1.00000
18 -10.0889 1.00000
19 -9.1201 1.00000
20 -8.8664 1.00000
21 -8.0041 1.00000
22 -7.7843 1.00000
23 -7.7242 1.00000
24 -7.3304 1.00000
25 -7.1657 1.00000
26 -4.9913 1.00520
27 -4.4637 0.12371
28 -3.1555 -0.00000
29 -2.0460 -0.00000
30 -0.6229 -0.00000
31 -0.4808 -0.00000
32 -0.2775 -0.00000
33 -0.1519 -0.00000
34 -0.0670 -0.00000
35 0.0873 -0.00000
36 0.1585 -0.00000
37 0.1991 -0.00000
38 0.2745 -0.00000
39 0.3000 -0.00000
40 0.3408 -0.00000
41 0.3743 -0.00000
42 0.3960 -0.00000
43 0.4592 -0.00000
44 0.4745 -0.00000
45 0.4878 -0.00000
46 0.5318 -0.00000
47 0.5727 -0.00000
48 0.5806 -0.00000
49 0.5916 -0.00000
50 0.6300 -0.00000
51 0.6393 -0.00000
52 0.6727 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.538 38.436 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.184 -4.585 -1.674 -1.544 -1.672 0.655 0.494 0.663
-4.585 2.588 1.176 0.954 1.176 -0.416 -0.250 -0.422
-1.674 1.176 5.112 -0.451 -0.458 -1.625 0.148 0.219
-1.544 0.954 -0.451 2.598 -0.507 0.147 -0.585 0.164
-1.672 1.176 -0.458 -0.507 4.965 0.219 0.165 -1.551
0.655 -0.416 -1.625 0.147 0.219 0.543 -0.040 -0.090
0.494 -0.250 0.148 -0.585 0.165 -0.040 0.156 -0.046
0.663 -0.422 0.219 0.164 -1.551 -0.090 -0.046 0.510
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.291 0.068 0.258 0.057 -0.002 -0.009 -0.003
0.015 0.068 0.157 0.158 0.056 -0.043 -0.002 -0.004
-0.050 0.258 0.158 0.560 0.138 -0.005 -0.050 -0.004
0.017 0.057 0.056 0.138 0.144 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.53466 1778.90321 187.71139 202.54360 -340.36718 -317.17717
Hartree 1718.14878 2179.88317 1043.71871 104.02145 -274.54162 -228.22915
E(xc) -214.43190 -213.35589 -214.36209 0.75593 0.00655 -0.32781
Local -3356.31632 -4498.30103 -1824.45264 -299.14048 612.16067 539.59675
n-local -86.16005 -84.25336 -95.24555 -1.82604 -3.12538 -1.45938
augment 13.17811 12.10896 16.49416 0.24265 0.64732 0.27395
Kinetic 848.95651 821.24158 881.76344 -6.50276 5.15242 7.23034
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1460494 -2.8292233 -3.4284368 0.0943612 -0.0672173 -0.0924589
in kB -0.4200441 -0.3777431 -0.4577470 0.0125986 -0.0089745 -0.0123446
external PRESSURE = -0.4185114 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.983E+02 -.584E+02 -.818E+02 0.989E+02 0.591E+02 0.799E+02 -.622E+00 -.735E+00 0.194E+01 0.721E-03 0.402E-03 0.168E-02
-.452E+02 0.298E+02 0.777E+02 0.436E+02 -.315E+02 -.766E+02 0.155E+01 0.172E+01 -.105E+01 -.293E-03 -.129E-02 0.233E-02
-.125E+03 -.128E+03 0.163E+02 0.126E+03 0.128E+03 -.163E+02 -.700E+00 -.576E+00 -.160E-01 -.808E-04 -.888E-03 0.120E-02
0.679E+02 0.169E+03 -.793E+02 -.720E+02 -.174E+03 0.822E+02 0.413E+01 0.510E+01 -.297E+01 0.704E-03 0.146E-02 -.118E-04
-.506E+02 -.113E+03 0.109E+02 0.517E+02 0.117E+03 -.113E+02 -.112E+01 -.425E+01 0.297E+00 0.283E-02 0.406E-02 0.367E-02
0.112E+03 -.163E+03 0.981E+00 -.115E+03 0.169E+03 -.151E+01 0.302E+01 -.640E+01 0.537E+00 0.133E-02 -.164E-02 0.110E-02
-.131E+02 0.255E+02 0.703E+02 0.131E+02 -.281E+02 -.752E+02 -.279E-01 0.257E+01 0.493E+01 0.139E-04 0.211E-04 0.471E-03
-.461E+02 -.358E+02 0.458E+02 0.493E+02 0.381E+02 -.500E+02 -.311E+01 -.224E+01 0.425E+01 -.176E-03 -.117E-03 0.396E-03
-.238E+02 -.457E+02 -.478E+02 0.240E+02 0.484E+02 0.528E+02 -.244E+00 -.272E+01 -.502E+01 -.104E-03 -.471E-03 0.144E-03
-.280E+02 0.735E+02 -.184E+02 0.311E+02 -.782E+02 0.193E+02 -.305E+01 0.475E+01 -.841E+00 0.234E-04 0.311E-03 0.624E-04
0.276E+02 0.659E+01 -.708E+02 -.295E+02 -.478E+01 0.758E+02 0.191E+01 -.181E+01 -.497E+01 0.153E-03 0.467E-03 -.155E-03
0.580E+02 0.412E+02 0.287E+02 -.625E+02 -.424E+02 -.320E+02 0.446E+01 0.120E+01 0.328E+01 0.277E-03 0.117E-03 0.927E-04
-.597E+02 0.724E+01 0.741E+00 0.646E+02 -.865E+01 -.700E+00 -.489E+01 0.141E+01 -.404E-01 0.946E-03 0.139E-03 0.122E-04
0.599E+01 -.380E+02 0.530E+02 -.665E+01 0.405E+02 -.575E+02 0.663E+00 -.255E+01 0.460E+01 0.435E-03 0.670E-03 -.364E-03
0.501E+01 -.463E+02 -.455E+02 -.558E+01 0.496E+02 0.497E+02 0.562E+00 -.330E+01 -.415E+01 0.810E-05 0.684E-03 0.747E-03
0.776E+02 -.139E+02 0.778E+01 -.833E+02 0.134E+02 -.845E+01 0.566E+01 0.477E+00 0.668E+00 0.436E-03 -.198E-03 0.258E-03
0.539E+01 -.548E+02 -.560E+02 -.442E+01 0.577E+02 0.607E+02 -.976E+00 -.295E+01 -.466E+01 0.295E-03 -.253E-03 -.112E-03
-.247E+01 -.548E+02 0.511E+02 0.455E+01 0.576E+02 -.555E+02 -.209E+01 -.280E+01 0.439E+01 0.192E-03 -.388E-03 0.284E-03
-.156E+03 0.119E+03 0.509E+02 0.182E+03 -.127E+03 -.704E+02 -.259E+02 0.771E+01 0.195E+02 0.772E-03 0.366E-02 0.224E-02
0.129E+03 0.165E+03 -.136E+02 -.152E+03 -.201E+03 0.168E+02 0.226E+02 0.357E+02 -.316E+01 0.968E-03 -.292E-02 0.955E-03
0.141E+03 0.556E+02 -.187E+02 -.158E+03 -.840E+02 0.183E+02 0.169E+02 0.284E+02 0.401E+00 0.238E-02 0.551E-04 0.187E-02
-----------------------------------------------------------------------------------------------
-.187E+02 -.587E+02 -.180E+02 0.284E-13 -.284E-13 0.000E+00 0.187E+02 0.587E+02 0.179E+02 0.118E-01 0.388E-02 0.169E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74650 10.22719 10.71548 -0.002217 -0.008545 -0.005001
6.81331 10.95352 9.36424 0.019706 0.018913 0.008056
7.54786 12.06259 9.53260 -0.033773 -0.041503 -0.000850
5.02647 7.63333 11.27616 0.008630 0.007799 0.006430
24.52314 10.16572 9.69366 -0.005705 0.038433 -0.037284
3.59929 11.93463 10.49730 0.015047 0.016808 0.011347
6.81666 10.44825 8.38884 0.005493 -0.004696 0.002786
8.14180 12.49338 8.72206 0.017555 0.008533 -0.011176
7.59030 12.58397 10.49351 0.005329 0.015064 0.000020
5.61532 6.72002 11.43708 -0.005018 -0.005402 -0.003553
4.66035 8.00172 12.24784 0.007567 -0.003326 -0.001139
4.16164 7.40294 10.63618 -0.010274 0.001530 -0.004553
25.60093 9.85801 9.70269 0.025568 -0.002944 0.000617
24.38956 10.70884 8.72947 0.003340 -0.011634 0.015994
24.41143 10.86096 10.55563 -0.001074 0.008598 0.015049
2.51308 11.83956 10.36919 -0.012169 -0.003287 -0.001351
3.80044 12.50900 11.41657 -0.006745 -0.008140 -0.004170
4.01732 12.47952 9.63489 0.000653 0.003088 0.008715
5.87149 8.59122 10.62858 0.005534 0.006964 -0.001517
23.78614 9.02848 9.79502 -0.019371 -0.036444 0.004868
4.14048 10.61328 10.58401 -0.018078 0.000189 -0.003288
-----------------------------------------------------------------------------------
total drift: -0.017784 -0.013239 -0.000681
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7421193117 eV
energy without entropy= -111.7233391535 energy(sigma->0) = -111.73585926
d Force = 0.3151501E-04[-0.151E-04, 0.781E-04] d Energy = 0.3421150E-04-0.270E-05
d Force = 0.9862139E-01[ 0.989E-01, 0.983E-01] d Ewald = 0.9862137E-01 0.230E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4953280E-04 (-0.8429922E-03)
number of electron 54.0000011 magnetization 1.7427912
augmentation part 2.3915944 magnetization 0.1739588
free energy = -0.111742170186E+03 energy without entropy= -0.111723623269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2409164E-04 (-0.2095499E-04)
number of electron 54.0000011 magnetization 1.7427122
augmentation part 2.3919393 magnetization 0.1778007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3604
0.3604
free energy = -0.111742194278E+03 energy without entropy= -0.111723107775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1979137E-05 (-0.1646289E-05)
number of electron 54.0000011 magnetization 1.7427122
augmentation part 2.3919393 magnetization 0.1778007
free energy = -0.111742192299E+03 energy without entropy= -0.111723459304E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3495 2 -59.1252 3 -59.3970 4 -60.0086 5 -59.2701
6 -60.0886 7 -42.5384 8 -42.5597 9 -42.5568 10 -42.2538
11 -42.3207 12 -42.2300 13 -42.1731 14 -41.4890 15 -41.4720
16 -42.3554 17 -42.3608 18 -42.3393 19 -81.0645 20 -79.6995
21 -81.0913
E-fermi : -4.5664 XC(G=0): -0.2790 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9314 1.00000
2 -25.4731 1.00000
3 -24.4642 1.00000
4 -19.3834 1.00000
5 -17.5375 1.00000
6 -17.1567 1.00000
7 -15.7173 1.00000
8 -14.7373 1.00000
9 -13.3686 1.00000
10 -12.2541 1.00000
11 -11.9401 1.00000
12 -11.4279 1.00000
13 -11.3476 1.00000
14 -11.1656 1.00000
15 -10.9365 1.00000
16 -10.7390 1.00000
17 -10.4001 1.00000
18 -10.3570 1.00000
19 -9.5512 1.00000
20 -9.0504 1.00000
21 -8.1864 1.00000
22 -7.8711 1.00000
23 -7.8131 1.00000
24 -7.3750 1.00000
25 -7.2607 1.00000
26 -6.4563 1.00000
27 -5.3958 1.00000
28 -4.6668 0.87119
29 -2.1109 -0.00000
30 -0.7155 -0.00000
31 -0.5860 -0.00000
32 -0.3330 -0.00000
33 -0.2260 -0.00000
34 -0.1106 -0.00000
35 -0.0728 -0.00000
36 0.1483 -0.00000
37 0.1729 -0.00000
38 0.2218 -0.00000
39 0.2760 -0.00000
40 0.3102 -0.00000
41 0.3556 -0.00000
42 0.3776 -0.00000
43 0.4354 -0.00000
44 0.4760 -0.00000
45 0.4873 -0.00000
46 0.5289 -0.00000
47 0.5683 -0.00000
48 0.5860 -0.00000
49 0.5989 -0.00000
50 0.6175 -0.00000
51 0.6487 -0.00000
52 0.6597 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8397 1.00000
2 -25.3828 1.00000
3 -23.5704 1.00000
4 -19.3419 1.00000
5 -17.5081 1.00000
6 -17.1363 1.00000
7 -15.3905 1.00000
8 -14.6662 1.00000
9 -13.2664 1.00000
10 -12.2045 1.00000
11 -11.8738 1.00000
12 -11.3742 1.00000
13 -11.3147 1.00000
14 -11.1284 1.00000
15 -10.9213 1.00000
16 -10.3486 1.00000
17 -10.2613 1.00000
18 -10.0880 1.00000
19 -9.1197 1.00000
20 -8.8663 1.00000
21 -8.0043 1.00000
22 -7.7840 1.00000
23 -7.7245 1.00000
24 -7.3305 1.00000
25 -7.1656 1.00000
26 -4.9912 1.00525
27 -4.4641 0.12356
28 -3.1563 -0.00000
29 -2.0453 -0.00000
30 -0.6221 -0.00000
31 -0.4801 -0.00000
32 -0.2766 -0.00000
33 -0.1505 -0.00000
34 -0.0661 -0.00000
35 0.0879 -0.00000
36 0.1573 -0.00000
37 0.2005 -0.00000
38 0.2738 -0.00000
39 0.3000 -0.00000
40 0.3381 -0.00000
41 0.3757 -0.00000
42 0.3967 -0.00000
43 0.4606 -0.00000
44 0.4747 -0.00000
45 0.4872 -0.00000
46 0.5306 -0.00000
47 0.5717 -0.00000
48 0.5778 -0.00000
49 0.5899 -0.00000
50 0.6270 -0.00000
51 0.6383 -0.00000
52 0.6714 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.538 38.436 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.179 -4.582 -1.675 -1.544 -1.670 0.656 0.494 0.662
-4.582 2.586 1.176 0.954 1.174 -0.417 -0.250 -0.422
-1.675 1.176 5.109 -0.451 -0.458 -1.624 0.148 0.219
-1.544 0.954 -0.451 2.596 -0.506 0.147 -0.585 0.164
-1.670 1.174 -0.458 -0.506 4.964 0.218 0.165 -1.550
0.656 -0.417 -1.624 0.147 0.218 0.543 -0.040 -0.090
0.494 -0.250 0.148 -0.585 0.165 -0.040 0.156 -0.046
0.662 -0.422 0.219 0.164 -1.550 -0.090 -0.046 0.510
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.291 0.068 0.257 0.057 -0.002 -0.009 -0.003
0.015 0.068 0.157 0.158 0.056 -0.043 -0.002 -0.004
-0.050 0.257 0.158 0.560 0.137 -0.005 -0.050 -0.004
0.017 0.057 0.056 0.137 0.144 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.53782 1778.89236 187.56419 202.47984 -340.21746 -317.14106
Hartree 1718.18614 2179.82371 1043.59622 103.99174 -274.51670 -228.17042
E(xc) -214.43046 -213.35431 -214.36144 0.75562 0.00693 -0.32769
Local -3356.36676 -4498.21637 -1824.19075 -299.05271 612.03956 539.44650
n-local -86.15790 -84.25452 -95.24825 -1.82643 -3.11405 -1.47315
augment 13.17622 12.10648 16.49378 0.24298 0.64285 0.28021
Kinetic 848.94946 821.21934 881.77783 -6.49742 5.09739 7.28502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1613340 -2.8391715 -3.4242783 0.0936316 -0.0614741 -0.1005904
in kB -0.4220848 -0.3790714 -0.4571917 0.0125012 -0.0082077 -0.0134303
external PRESSURE = -0.4194493 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.982E+02 -.584E+02 -.818E+02 0.988E+02 0.592E+02 0.799E+02 -.629E+00 -.729E+00 0.193E+01 -.184E-02 0.599E-03 0.249E-02
-.452E+02 0.298E+02 0.777E+02 0.436E+02 -.315E+02 -.766E+02 0.154E+01 0.171E+01 -.105E+01 -.560E-02 -.204E-04 0.179E-02
-.125E+03 -.128E+03 0.163E+02 0.126E+03 0.128E+03 -.163E+02 -.696E+00 -.580E+00 -.202E-01 -.889E-03 0.113E-02 0.312E-02
0.679E+02 0.169E+03 -.792E+02 -.720E+02 -.174E+03 0.822E+02 0.413E+01 0.510E+01 -.297E+01 -.382E-03 0.152E-02 0.120E-03
-.505E+02 -.113E+03 0.109E+02 0.516E+02 0.117E+03 -.113E+02 -.112E+01 -.425E+01 0.305E+00 0.201E-02 0.481E-02 0.114E-01
0.112E+03 -.163E+03 0.930E+00 -.115E+03 0.169E+03 -.145E+01 0.302E+01 -.640E+01 0.532E+00 0.439E-02 -.361E-02 -.226E-02
-.131E+02 0.256E+02 0.702E+02 0.132E+02 -.281E+02 -.752E+02 -.273E-01 0.257E+01 0.493E+01 -.955E-03 0.526E-03 -.581E-03
-.462E+02 -.358E+02 0.458E+02 0.493E+02 0.380E+02 -.500E+02 -.311E+01 -.224E+01 0.425E+01 -.265E-03 0.108E-02 -.304E-04
-.238E+02 -.457E+02 -.478E+02 0.240E+02 0.485E+02 0.528E+02 -.243E+00 -.272E+01 -.503E+01 0.302E-03 -.462E-03 0.155E-02
-.280E+02 0.735E+02 -.184E+02 0.311E+02 -.782E+02 0.192E+02 -.305E+01 0.475E+01 -.838E+00 -.408E-03 0.530E-03 0.673E-03
0.276E+02 0.660E+01 -.709E+02 -.295E+02 -.480E+01 0.758E+02 0.191E+01 -.181E+01 -.497E+01 -.251E-03 0.431E-03 -.690E-03
0.580E+02 0.412E+02 0.287E+02 -.625E+02 -.424E+02 -.319E+02 0.446E+01 0.120E+01 0.328E+01 0.672E-03 -.285E-03 0.605E-03
-.596E+02 0.723E+01 0.737E+00 0.646E+02 -.863E+01 -.694E+00 -.489E+01 0.140E+01 -.407E-01 -.459E-04 0.416E-03 0.699E-04
0.600E+01 -.380E+02 0.530E+02 -.666E+01 0.406E+02 -.576E+02 0.664E+00 -.256E+01 0.461E+01 0.800E-03 0.891E-03 0.397E-03
0.502E+01 -.462E+02 -.455E+02 -.558E+01 0.495E+02 0.497E+02 0.563E+00 -.330E+01 -.414E+01 -.282E-03 0.179E-03 0.199E-03
0.776E+02 -.139E+02 0.779E+01 -.833E+02 0.134E+02 -.846E+01 0.566E+01 0.477E+00 0.669E+00 0.236E-03 -.802E-03 -.899E-04
0.539E+01 -.548E+02 -.561E+02 -.442E+01 0.577E+02 0.607E+02 -.976E+00 -.295E+01 -.467E+01 0.120E-02 0.530E-03 0.997E-04
-.248E+01 -.548E+02 0.511E+02 0.457E+01 0.576E+02 -.555E+02 -.209E+01 -.281E+01 0.439E+01 0.930E-03 -.124E-02 -.670E-03
-.156E+03 0.119E+03 0.508E+02 0.182E+03 -.127E+03 -.703E+02 -.260E+02 0.772E+01 0.195E+02 -.106E-01 -.762E-02 -.254E-02
0.129E+03 0.165E+03 -.137E+02 -.152E+03 -.201E+03 0.168E+02 0.226E+02 0.357E+02 -.316E+01 -.891E-02 0.129E-01 -.374E-03
0.141E+03 0.557E+02 -.185E+02 -.158E+03 -.841E+02 0.180E+02 0.169E+02 0.284E+02 0.427E+00 0.217E-01 -.343E-02 0.229E-01
-----------------------------------------------------------------------------------------------
-.187E+02 -.587E+02 -.180E+02 -.568E-13 -.995E-13 -.284E-13 0.187E+02 0.587E+02 0.179E+02 0.182E-02 0.807E-02 0.382E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74622 10.22755 10.71554 -0.003138 -0.007582 -0.007481
6.81363 10.95348 9.36429 0.012097 0.014341 0.014394
7.54782 12.06265 9.53246 -0.030202 -0.044652 -0.008243
5.02655 7.63337 11.27612 0.009459 0.009687 0.002494
24.52317 10.16561 9.69351 -0.005597 0.036583 -0.031643
3.59911 11.93491 10.49743 0.009265 0.011452 0.010704
6.81699 10.44758 8.38932 0.007217 -0.005220 0.000251
8.14233 12.49259 8.72207 0.018910 0.011371 -0.014016
7.58997 12.58441 10.49279 0.004974 0.019445 0.008834
5.61533 6.71990 11.43637 -0.005029 -0.005278 -0.003344
4.66079 8.00136 12.24809 0.007518 -0.003196 -0.001482
4.16148 7.40341 10.63616 -0.008130 0.002574 -0.003002
25.60115 9.85816 9.70268 0.022269 -0.002593 0.002473
24.38945 10.70860 8.72953 0.001866 -0.008295 0.012059
24.41128 10.86093 10.55578 0.000479 0.003344 0.009826
2.51284 11.83988 10.36905 -0.009848 -0.001976 -0.000613
3.80017 12.50837 11.41712 -0.006589 -0.005540 -0.001948
4.01713 12.48037 9.63547 0.002265 0.003450 0.007387
5.87176 8.59153 10.62877 0.002133 0.005579 0.001191
23.78635 9.02814 9.79506 -0.015807 -0.034228 0.005901
4.13998 10.61330 10.58336 -0.014111 0.000733 -0.003742
-----------------------------------------------------------------------------------
total drift: -0.015477 -0.011909 0.000279
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7421922990 eV
energy without entropy= -111.7234593039 energy(sigma->0) = -111.73594797
d Force = 0.7240357E-04[ 0.653E-04, 0.795E-04] d Energy = 0.7298731E-04-0.584E-06
d Force = 0.1548908E+00[ 0.155E+00, 0.155E+00] d Ewald = 0.1548908E+00-0.184E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000073 1 .order -0.000072 -0.000080 -0.000065
(g-gl).g = 0.705E-03 g.g = 0.601E-03 gl.gl = 0.510E-03
g(Force) = 0.601E-03 g(Stress)= 0.000E+00 ortho =-0.535E-04
gamma = 1.38281
trial = 0.15072
opt step = 0.60287 (harmonic = 0.84375) maximal distance =0.00339842
next E = -111.742342 (d E = -0.00022)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7647270E-05 (-0.7586894E-02)
number of electron 54.0000012 magnetization 1.7431312
augmentation part 2.3909754 magnetization 0.1701340
free energy = -0.111742186631E+03 energy without entropy= -0.111724164369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4738617E-04 (-0.1750525E-03)
number of electron 54.0000012 magnetization 1.7428074
augmentation part 2.3923365 magnetization 0.1855153
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3582
0.3582
free energy = -0.111742234017E+03 energy without entropy= -0.111722080643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6682868E-05 (-0.1531701E-04)
number of electron 54.0000012 magnetization 1.7427085
augmentation part 2.3914447 magnetization 0.1768172
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6529
0.8785 0.4272
free energy = -0.111742240700E+03 energy without entropy= -0.111723440060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2100876E-04 (-0.1086736E-04)
number of electron 54.0000012 magnetization 1.7432026
augmentation part 2.3904561 magnetization 0.1644927
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7241
1.0310 0.5706 0.5706
free energy = -0.111742261709E+03 energy without entropy= -0.111724930361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3870170E-04 (-0.9884724E-05)
number of electron 54.0000012 magnetization 1.7429894
augmentation part 2.3926208 magnetization 0.1898722
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
2.3902 0.9309 0.3829 0.3829
free energy = -0.111742223007E+03 energy without entropy= -0.111721738395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4968039E-04 (-0.1094936E-04)
number of electron 54.0000012 magnetization 1.7429667
augmentation part 2.3914719 magnetization 0.1772381
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0432
1.8496 1.8496 0.7384 0.3892 0.3892
free energy = -0.111742173327E+03 energy without entropy= -0.111723251681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8038162E-04 (-0.9597432E-05)
number of electron 54.0000012 magnetization 1.7429994
augmentation part 2.3911478 magnetization 0.1731271
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9045
1.3929 1.2712 1.2712 0.7145 0.3886 0.3886
free energy = -0.111742253708E+03 energy without entropy= -0.111723843253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2311396E-04 (-0.3221753E-05)
number of electron 54.0000012 magnetization 1.7429755
augmentation part 2.3913330 magnetization 0.1752258
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1268
2.0836 1.7304 1.7304 0.9117 0.3883 0.3883 0.6548
free energy = -0.111742276822E+03 energy without entropy= -0.111723590559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6245579E-05 (-0.4385835E-05)
number of electron 54.0000012 magnetization 1.7429755
augmentation part 2.3913330 magnetization 0.1752258
free energy = -0.111742283068E+03 energy without entropy= -0.111723606290E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3494 2 -59.1228 3 -59.3923 4 -60.0102 5 -59.2725
6 -60.0865 7 -42.5398 8 -42.5594 9 -42.5648 10 -42.2549
11 -42.3221 12 -42.2288 13 -42.1716 14 -41.4855 15 -41.4769
16 -42.3516 17 -42.3630 18 -42.3414 19 -81.0630 20 -79.7012
21 -81.0891
E-fermi : -4.5677 XC(G=0): -0.2758 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9265 1.00000
2 -25.4687 1.00000
3 -24.4627 1.00000
4 -19.3844 1.00000
5 -17.5354 1.00000
6 -17.1558 1.00000
7 -15.7179 1.00000
8 -14.7379 1.00000
9 -13.3666 1.00000
10 -12.2509 1.00000
11 -11.9391 1.00000
12 -11.4269 1.00000
13 -11.3453 1.00000
14 -11.1649 1.00000
15 -10.9335 1.00000
16 -10.7380 1.00000
17 -10.4023 1.00000
18 -10.3570 1.00000
19 -9.5516 1.00000
20 -9.0494 1.00000
21 -8.1863 1.00000
22 -7.8701 1.00000
23 -7.8128 1.00000
24 -7.3746 1.00000
25 -7.2597 1.00000
26 -6.4589 1.00000
27 -5.3976 1.00000
28 -4.6682 0.87156
29 -2.1075 -0.00000
30 -0.7151 -0.00000
31 -0.5860 -0.00000
32 -0.3322 -0.00000
33 -0.2284 -0.00000
34 -0.1122 -0.00000
35 -0.0746 -0.00000
36 0.1496 -0.00000
37 0.1720 -0.00000
38 0.2205 -0.00000
39 0.2773 -0.00000
40 0.3082 -0.00000
41 0.3588 -0.00000
42 0.3773 -0.00000
43 0.4399 -0.00000
44 0.4765 -0.00000
45 0.4867 -0.00000
46 0.5265 -0.00000
47 0.5673 -0.00000
48 0.5834 -0.00000
49 0.6034 -0.00000
50 0.6182 -0.00000
51 0.6486 -0.00000
52 0.6577 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8347 1.00000
2 -25.3783 1.00000
3 -23.5683 1.00000
4 -19.3430 1.00000
5 -17.5061 1.00000
6 -17.1354 1.00000
7 -15.3911 1.00000
8 -14.6669 1.00000
9 -13.2642 1.00000
10 -12.2013 1.00000
11 -11.8728 1.00000
12 -11.3728 1.00000
13 -11.3128 1.00000
14 -11.1277 1.00000
15 -10.9184 1.00000
16 -10.3510 1.00000
17 -10.2615 1.00000
18 -10.0869 1.00000
19 -9.1201 1.00000
20 -8.8644 1.00000
21 -8.0050 1.00000
22 -7.7827 1.00000
23 -7.7237 1.00000
24 -7.3298 1.00000
25 -7.1647 1.00000
26 -4.9928 1.00521
27 -4.4652 0.12323
28 -3.1580 -0.00000
29 -2.0420 -0.00000
30 -0.6220 -0.00000
31 -0.4798 -0.00000
32 -0.2742 -0.00000
33 -0.1489 -0.00000
34 -0.0631 -0.00000
35 0.0887 -0.00000
36 0.1579 -0.00000
37 0.2032 -0.00000
38 0.2755 -0.00000
39 0.3004 -0.00000
40 0.3409 -0.00000
41 0.3793 -0.00000
42 0.3987 -0.00000
43 0.4611 -0.00000
44 0.4898 -0.00000
45 0.4965 -0.00000
46 0.5388 -0.00000
47 0.5725 -0.00000
48 0.5802 -0.00000
49 0.5915 -0.00000
50 0.6272 -0.00000
51 0.6433 -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
19.733 27.538 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.538 38.436 -0.002 0.015 -0.003 -0.005 0.028 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.028 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.168 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.166 -4.575 -1.678 -1.544 -1.661 0.657 0.494 0.658
-4.575 2.582 1.178 0.954 1.169 -0.417 -0.250 -0.420
-1.678 1.178 5.103 -0.451 -0.458 -1.622 0.148 0.219
-1.544 0.954 -0.451 2.594 -0.502 0.147 -0.584 0.162
-1.661 1.169 -0.458 -0.502 4.957 0.218 0.163 -1.548
0.657 -0.417 -1.622 0.147 0.218 0.542 -0.040 -0.090
0.494 -0.250 0.148 -0.584 0.163 -0.040 0.156 -0.046
0.658 -0.420 0.219 0.162 -1.548 -0.090 -0.046 0.509
total augmentation occupancy for first ion, spin component: 2
0.563 -0.356 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.356 0.291 0.068 0.258 0.057 -0.002 -0.009 -0.003
0.015 0.068 0.157 0.158 0.056 -0.043 -0.002 -0.004
-0.050 0.258 0.158 0.561 0.137 -0.005 -0.050 -0.004
0.017 0.057 0.056 0.137 0.143 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.54564 1778.85761 187.12322 202.28840 -339.76788 -317.03166
Hartree 1718.29849 2179.66491 1043.23461 103.89807 -274.39971 -228.03471
E(xc) -214.42763 -213.35043 -214.35975 0.75538 0.00650 -0.32539
Local -3356.52659 -4497.97679 -1823.39224 -298.77438 611.57865 539.11624
n-local -86.15089 -84.24499 -95.24642 -1.82603 -3.08749 -1.49937
augment 13.17229 12.10005 16.49328 0.24407 0.63136 0.29649
Kinetic 848.93584 821.15750 881.81228 -6.48415 4.96172 7.40145
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2086924 -2.8479941 -3.3908759 0.1013588 -0.0768615 -0.0769393
in kB -0.4284079 -0.3802493 -0.4527320 0.0135329 -0.0102622 -0.0102725
external PRESSURE = -0.4204631 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.979E+02 -.586E+02 -.819E+02 0.986E+02 0.593E+02 0.800E+02 -.643E+00 -.730E+00 0.192E+01 0.152E-02 -.585E-03 0.216E-03
-.452E+02 0.299E+02 0.776E+02 0.437E+02 -.316E+02 -.765E+02 0.152E+01 0.171E+01 -.104E+01 0.198E-02 -.765E-03 0.824E-03
-.125E+03 -.128E+03 0.164E+02 0.126E+03 0.128E+03 -.164E+02 -.685E+00 -.590E+00 -.297E-01 0.765E-04 -.187E-02 0.259E-03
0.678E+02 0.169E+03 -.791E+02 -.720E+02 -.174E+03 0.821E+02 0.413E+01 0.510E+01 -.296E+01 0.572E-03 -.407E-03 0.426E-03
-.504E+02 -.113E+03 0.109E+02 0.515E+02 0.117E+03 -.113E+02 -.111E+01 -.425E+01 0.339E+00 -.659E-04 -.101E-03 -.572E-02
0.112E+03 -.163E+03 0.764E+00 -.115E+03 0.170E+03 -.127E+01 0.300E+01 -.641E+01 0.516E+00 0.611E-05 -.841E-04 0.120E-02
-.131E+02 0.257E+02 0.702E+02 0.132E+02 -.283E+02 -.751E+02 -.265E-01 0.259E+01 0.493E+01 0.328E-03 0.117E-03 0.519E-03
-.463E+02 -.357E+02 0.458E+02 0.495E+02 0.379E+02 -.501E+02 -.313E+01 -.223E+01 0.425E+01 -.739E-04 -.203E-03 0.289E-03
-.237E+02 -.459E+02 -.478E+02 0.239E+02 0.486E+02 0.529E+02 -.240E+00 -.274E+01 -.503E+01 0.828E-04 -.316E-03 0.159E-04
-.280E+02 0.735E+02 -.183E+02 0.310E+02 -.783E+02 0.191E+02 -.305E+01 0.476E+01 -.826E+00 0.174E-03 -.189E-03 0.168E-03
0.275E+02 0.665E+01 -.709E+02 -.294E+02 -.485E+01 0.758E+02 0.190E+01 -.180E+01 -.497E+01 -.451E-04 0.109E-03 0.278E-03
0.580E+02 0.411E+02 0.286E+02 -.625E+02 -.423E+02 -.319E+02 0.446E+01 0.119E+01 0.327E+01 -.358E-04 -.294E-03 -.414E-04
-.596E+02 0.718E+01 0.724E+00 0.645E+02 -.858E+01 -.676E+00 -.489E+01 0.140E+01 -.424E-01 0.714E-04 -.570E-04 -.102E-03
0.603E+01 -.380E+02 0.530E+02 -.670E+01 0.406E+02 -.576E+02 0.667E+00 -.256E+01 0.461E+01 -.302E-03 0.441E-05 -.380E-03
0.505E+01 -.462E+02 -.455E+02 -.561E+01 0.495E+02 0.496E+02 0.563E+00 -.329E+01 -.414E+01 0.205E-03 0.299E-03 -.116E-03
0.776E+02 -.139E+02 0.781E+01 -.832E+02 0.134E+02 -.848E+01 0.565E+01 0.477E+00 0.673E+00 0.194E-03 0.787E-05 0.291E-03
0.540E+01 -.546E+02 -.562E+02 -.443E+01 0.576E+02 0.609E+02 -.976E+00 -.294E+01 -.468E+01 -.230E-04 0.850E-04 -.100E-03
-.251E+01 -.549E+02 0.510E+02 0.460E+01 0.577E+02 -.554E+02 -.209E+01 -.282E+01 0.439E+01 0.134E-04 -.359E-04 0.188E-03
-.156E+03 0.119E+03 0.505E+02 0.182E+03 -.127E+03 -.700E+02 -.260E+02 0.771E+01 0.195E+02 0.340E-02 0.190E-02 0.110E-02
0.129E+03 0.165E+03 -.137E+02 -.151E+03 -.201E+03 0.169E+02 0.226E+02 0.357E+02 -.318E+01 0.339E-02 -.301E-02 -.959E-03
0.141E+03 0.559E+02 -.179E+02 -.158E+03 -.843E+02 0.174E+02 0.169E+02 0.284E+02 0.528E+00 -.317E-02 0.381E-03 -.141E-02
-----------------------------------------------------------------------------------------------
-.186E+02 -.587E+02 -.180E+02 0.114E-12 -.284E-13 -.107E-13 0.186E+02 0.587E+02 0.180E+02 0.830E-02 -.502E-02 -.305E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74538 10.22862 10.71575 -0.007461 -0.010450 -0.015563
6.81460 10.95335 9.36445 -0.015616 -0.000928 0.031647
7.54772 12.06280 9.53205 -0.018018 -0.051350 -0.029572
5.02678 7.63351 11.27603 0.012433 0.016654 -0.009244
24.52324 10.16528 9.69305 -0.001889 0.031830 -0.000665
3.59857 11.93574 10.49783 -0.007444 -0.005316 0.006175
6.81799 10.44560 8.39076 0.012147 -0.007184 -0.008207
8.14390 12.49024 8.72208 0.024700 0.021305 -0.024294
7.58899 12.58574 10.49065 0.004714 0.034011 0.037468
5.61533 6.71954 11.43422 -0.004986 -0.004395 -0.002828
4.66211 8.00029 12.24886 0.007977 -0.003172 -0.002982
4.16100 7.40482 10.63611 -0.000658 0.006273 0.002268
25.60183 9.85860 9.70268 0.010853 -0.000449 0.005845
24.38912 10.70788 8.72970 -0.002012 0.002608 -0.002549
24.41085 10.86086 10.55621 0.004655 -0.015075 -0.010335
2.51213 11.84084 10.36866 -0.003065 0.001803 0.001066
3.79934 12.50650 11.41878 -0.005019 0.003173 0.006962
4.01657 12.48292 9.63720 0.007822 0.004532 0.003123
5.87257 8.59248 10.62933 -0.012057 -0.001576 0.008822
23.78700 9.02711 9.79518 -0.009574 -0.023286 0.007147
4.13850 10.61337 10.58141 0.002499 0.000996 -0.004285
-----------------------------------------------------------------------------------
total drift: -0.017779 -0.011629 0.002251
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7422830677 eV
energy without entropy= -111.7236062900 energy(sigma->0) = -111.73605748
d Force = 0.1083648E-03[ 0.208E-04, 0.196E-03] d Energy = 0.9076873E-04 0.176E-04
d Force = 0.4679149E+00[ 0.470E+00, 0.465E+00] d Ewald = 0.4679149E+00-0.585E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8462873E-04 (-0.1037845E-02)
number of electron 54.0000012 magnetization 1.7433009
augmentation part 2.3908217 magnetization 0.1712972
free energy = -0.111742361451E+03 energy without entropy= -0.111724170329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3524351E-04 (-0.3275657E-04)
number of electron 54.0000012 magnetization 1.7430769
augmentation part 2.3921156 magnetization 0.1853380
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2703
0.2703
free energy = -0.111742396694E+03 energy without entropy= -0.111722301240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9550503E-05 (-0.4724820E-05)
number of electron 54.0000012 magnetization 1.7430769
augmentation part 2.3921156 magnetization 0.1853380
free energy = -0.111742387144E+03 energy without entropy= -0.111723186023E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3488 2 -59.1232 3 -59.3923 4 -60.0094 5 -59.2716
6 -60.0867 7 -42.5349 8 -42.5553 9 -42.5539 10 -42.2532
11 -42.3211 12 -42.2265 13 -42.1683 14 -41.4944 15 -41.4746
16 -42.3521 17 -42.3644 18 -42.3398 19 -81.0642 20 -79.7013
21 -81.0885
E-fermi : -4.5677 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 -25.9270 1.00000
2 -25.4696 1.00000
3 -24.4561 1.00000
4 -19.3873 1.00000
5 -17.5349 1.00000
6 -17.1551 1.00000
7 -15.7196 1.00000
8 -14.7341 1.00000
9 -13.3658 1.00000
10 -12.2514 1.00000
11 -11.9374 1.00000
12 -11.4269 1.00000
13 -11.3452 1.00000
14 -11.1647 1.00000
15 -10.9330 1.00000
16 -10.7348 1.00000
17 -10.4026 1.00000
18 -10.3578 1.00000
19 -9.5501 1.00000
20 -9.0464 1.00000
21 -8.1851 1.00000
22 -7.8694 1.00000
23 -7.8135 1.00000
24 -7.3762 1.00000
25 -7.2595 1.00000
26 -6.4603 1.00000
27 -5.3996 1.00000
28 -4.6673 0.86927
29 -2.1043 -0.00000
30 -0.7153 -0.00000
31 -0.5854 -0.00000
32 -0.3325 -0.00000
33 -0.2273 -0.00000
34 -0.1114 -0.00000
35 -0.0739 -0.00000
36 0.1484 -0.00000
37 0.1705 -0.00000
38 0.2195 -0.00000
39 0.2759 -0.00000
40 0.3077 -0.00000
41 0.3592 -0.00000
42 0.3754 -0.00000
43 0.4397 -0.00000
44 0.4757 -0.00000
45 0.4927 -0.00000
46 0.5266 -0.00000
47 0.5662 -0.00000
48 0.5825 -0.00000
49 0.6013 -0.00000
50 0.6155 -0.00000
51 0.6482 -0.00000
52 0.6572 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8353 1.00000
2 -25.3791 1.00000
3 -23.5610 1.00000
4 -19.3458 1.00000
5 -17.5056 1.00000
6 -17.1347 1.00000
7 -15.3931 1.00000
8 -14.6630 1.00000
9 -13.2635 1.00000
10 -12.2019 1.00000
11 -11.8710 1.00000
12 -11.3729 1.00000
13 -11.3127 1.00000
14 -11.1276 1.00000
15 -10.9178 1.00000
16 -10.3510 1.00000
17 -10.2622 1.00000
18 -10.0843 1.00000
19 -9.1184 1.00000
20 -8.8614 1.00000
21 -8.0042 1.00000
22 -7.7824 1.00000
23 -7.7243 1.00000
24 -7.3312 1.00000
25 -7.1646 1.00000
26 -4.9941 1.00510
27 -4.4661 0.12564
28 -3.1570 -0.00000
29 -2.0388 -0.00000
30 -0.6222 -0.00000
31 -0.4814 -0.00000
32 -0.2754 -0.00000
33 -0.1516 -0.00000
34 -0.0660 -0.00000
35 0.0870 -0.00000
36 0.1573 -0.00000
37 0.2017 -0.00000
38 0.2760 -0.00000
39 0.2994 -0.00000
40 0.3426 -0.00000
41 0.3773 -0.00000
42 0.3978 -0.00000
43 0.4599 -0.00000
44 0.4829 -0.00000
45 0.4925 -0.00000
46 0.5372 -0.00000
47 0.5749 -0.00000
48 0.5787 -0.00000
49 0.5912 -0.00000
50 0.6285 -0.00000
51 0.6399 -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
19.733 27.538 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.538 38.436 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.168 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.166 -4.574 -1.679 -1.543 -1.659 0.657 0.494 0.657
-4.574 2.581 1.179 0.953 1.167 -0.417 -0.251 -0.419
-1.679 1.179 5.103 -0.452 -0.458 -1.622 0.148 0.219
-1.543 0.953 -0.452 2.592 -0.503 0.147 -0.584 0.162
-1.659 1.167 -0.458 -0.503 4.957 0.219 0.163 -1.548
0.657 -0.417 -1.622 0.147 0.219 0.542 -0.041 -0.090
0.494 -0.251 0.148 -0.584 0.163 -0.041 0.156 -0.046
0.657 -0.419 0.219 0.162 -1.548 -0.090 -0.046 0.509
total augmentation occupancy for first ion, spin component: 2
0.564 -0.356 0.016 -0.048 0.018 -0.012 -0.018 -0.010
-0.356 0.290 0.067 0.256 0.056 -0.002 -0.009 -0.003
0.016 0.067 0.157 0.158 0.055 -0.043 -0.002 -0.004
-0.048 0.256 0.158 0.559 0.136 -0.005 -0.050 -0.003
0.018 0.056 0.055 0.136 0.143 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.59027 1778.97137 186.87415 202.22663 -339.79855 -317.08650
Hartree 1718.42014 2179.57547 1043.01477 103.84766 -274.37288 -228.06515
E(xc) -214.42415 -213.34632 -214.35616 0.75519 0.00782 -0.32667
Local -3356.71265 -4497.97690 -1822.89350 -298.62697 611.55983 539.24273
n-local -86.16238 -84.25285 -95.25705 -1.81452 -3.09792 -1.49201
augment 13.17739 12.10344 16.49568 0.24048 0.63511 0.29007
Kinetic 848.95734 821.15244 881.79213 -6.52047 4.99247 7.35886
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2098925 -2.8292138 -3.3858371 0.1080127 -0.0741131 -0.0786656
in kB -0.4285681 -0.3777419 -0.4520593 0.0144213 -0.0098952 -0.0105030
external PRESSURE = -0.4194564 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.979E+02 -.586E+02 -.820E+02 0.985E+02 0.593E+02 0.800E+02 -.639E+00 -.718E+00 0.195E+01 0.141E-02 0.349E-02 0.786E-02
-.451E+02 0.300E+02 0.775E+02 0.436E+02 -.317E+02 -.765E+02 0.151E+01 0.170E+01 -.105E+01 -.137E-01 -.959E-02 0.115E-01
-.125E+03 -.128E+03 0.164E+02 0.126E+03 0.129E+03 -.164E+02 -.672E+00 -.569E+00 -.169E-01 -.456E-02 -.176E-03 0.120E-01
0.678E+02 0.169E+03 -.791E+02 -.720E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.296E+01 0.451E-02 0.112E-01 -.122E-02
-.503E+02 -.113E+03 0.109E+02 0.514E+02 0.117E+03 -.113E+02 -.110E+01 -.426E+01 0.341E+00 0.171E-01 0.316E-01 -.140E-02
0.112E+03 -.163E+03 0.705E+00 -.115E+03 0.170E+03 -.121E+01 0.300E+01 -.641E+01 0.510E+00 0.174E-01 -.123E-01 -.102E-03
-.132E+02 0.257E+02 0.702E+02 0.132E+02 -.283E+02 -.751E+02 -.283E-01 0.259E+01 0.492E+01 -.171E-02 0.101E-02 0.329E-02
-.463E+02 -.356E+02 0.458E+02 0.495E+02 0.379E+02 -.500E+02 -.313E+01 -.223E+01 0.425E+01 -.214E-02 -.324E-03 0.253E-02
-.237E+02 -.459E+02 -.477E+02 0.239E+02 0.486E+02 0.528E+02 -.239E+00 -.274E+01 -.502E+01 -.141E-02 -.370E-02 0.363E-04
-.280E+02 0.735E+02 -.182E+02 0.310E+02 -.783E+02 0.191E+02 -.304E+01 0.476E+01 -.824E+00 -.366E-04 0.259E-02 0.316E-03
0.275E+02 0.667E+01 -.709E+02 -.294E+02 -.488E+01 0.759E+02 0.190E+01 -.180E+01 -.498E+01 0.116E-02 0.259E-02 -.170E-02
0.580E+02 0.411E+02 0.286E+02 -.625E+02 -.423E+02 -.319E+02 0.446E+01 0.119E+01 0.327E+01 0.218E-02 0.144E-02 0.807E-03
-.596E+02 0.717E+01 0.715E+00 0.645E+02 -.857E+01 -.668E+00 -.488E+01 0.140E+01 -.438E-01 0.562E-02 0.266E-02 -.269E-03
0.604E+01 -.380E+02 0.530E+02 -.671E+01 0.406E+02 -.576E+02 0.668E+00 -.256E+01 0.462E+01 0.140E-02 0.536E-02 -.426E-02
0.506E+01 -.462E+02 -.455E+02 -.562E+01 0.495E+02 0.496E+02 0.564E+00 -.329E+01 -.414E+01 0.147E-02 0.577E-02 0.319E-02
0.776E+02 -.139E+02 0.782E+01 -.832E+02 0.135E+02 -.849E+01 0.565E+01 0.477E+00 0.674E+00 0.298E-02 -.160E-02 0.188E-03
0.540E+01 -.546E+02 -.562E+02 -.443E+01 0.575E+02 0.609E+02 -.976E+00 -.293E+01 -.468E+01 0.358E-02 -.186E-02 -.671E-03
-.252E+01 -.549E+02 0.509E+02 0.462E+01 0.577E+02 -.553E+02 -.209E+01 -.282E+01 0.438E+01 0.249E-02 -.329E-02 0.928E-03
-.156E+03 0.119E+03 0.504E+02 0.182E+03 -.127E+03 -.699E+02 -.260E+02 0.770E+01 0.195E+02 0.830E-04 0.201E-01 -.237E-03
0.129E+03 0.165E+03 -.137E+02 -.151E+03 -.201E+03 0.169E+02 0.225E+02 0.357E+02 -.319E+01 -.684E-02 0.213E-01 -.329E-02
0.141E+03 0.560E+02 -.177E+02 -.158E+03 -.844E+02 0.172E+02 0.169E+02 0.284E+02 0.555E+00 0.453E-01 -.369E-02 0.324E-01
-----------------------------------------------------------------------------------------------
-.186E+02 -.587E+02 -.181E+02 -.568E-13 0.142E-13 0.284E-13 0.185E+02 0.586E+02 0.180E+02 0.763E-01 0.727E-01 0.618E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74505 10.22881 10.71563 -0.012090 -0.013292 -0.017262
6.81470 10.95330 9.36486 -0.029480 -0.031684 0.011819
7.54748 12.06225 9.53158 0.011708 0.000066 -0.005866
5.02700 7.63374 11.27590 0.007100 0.008035 -0.008040
24.52324 10.16556 9.69292 0.001709 -0.000349 0.011600
3.59832 11.93592 10.49801 -0.008311 -0.004273 0.003281
6.81841 10.44494 8.39108 0.010837 -0.004473 0.001797
8.14464 12.48981 8.72180 0.015055 0.013212 -0.016806
7.58876 12.58652 10.49047 0.002578 0.020326 0.014798
5.61528 6.71939 11.43356 -0.005632 -0.001561 -0.003380
4.66258 7.99994 12.24905 0.007664 -0.002493 -0.002975
4.16085 7.40530 10.63612 0.002200 0.007834 0.004099
25.60215 9.85872 9.70275 -0.000107 0.003486 0.003417
24.38900 10.70770 8.72973 -0.004029 0.004507 -0.006863
24.41078 10.86066 10.55622 0.001767 -0.010483 -0.010689
2.51189 11.84114 10.36855 -0.002633 0.002369 0.001575
3.79904 12.50600 11.41933 -0.005702 0.003916 0.007626
4.01650 12.48371 9.63774 0.006708 0.003228 0.005184
5.87266 8.59273 10.62959 -0.008606 0.002302 0.007761
23.78708 9.02654 9.79530 0.004909 -0.001002 0.002012
4.13810 10.61340 10.58080 0.004355 0.000329 -0.003088
-----------------------------------------------------------------------------------
total drift: -0.013133 -0.012610 0.001437
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7423871439 eV
energy without entropy= -111.7231860235 energy(sigma->0) = -111.73598677
d Force = 0.1153768E-03[ 0.679E-04, 0.163E-03] d Energy = 0.1040762E-03 0.113E-04
d Force = 0.9067939E-01[ 0.908E-01, 0.905E-01] d Ewald = 0.9067942E-01-0.235E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000104 1 .order -0.000115 -0.000163 -0.000068
(g-gl).g = 0.325E-03 g.g = 0.650E-03 gl.gl = 0.601E-03
g(Force) = 0.650E-03 g(Stress)= 0.000E+00 ortho = 0.460E-04
gamma = 0.54042
trial = 0.24115
opt step = 0.41383 (harmonic = 0.41383) maximal distance =0.00135115
next E = -111.742423 (d E = -0.00014)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 1) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3224115E-04 (-0.5219951E-03)
number of electron 54.0000012 magnetization 1.7437141
augmentation part 2.3901929 magnetization 0.1652465
free energy = -0.111742428936E+03 energy without entropy= -0.111725027451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.7949914E-04 (-0.5106843E-04)
number of electron 54.0000012 magnetization 1.7432626
augmentation part 2.3930291 magnetization 0.1956342
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2764
0.2764
free energy = -0.111742349436E+03 energy without entropy= -0.111720816720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1650994E-04 (-0.1995556E-04)
number of electron 54.0000012 magnetization 1.7429818
augmentation part 2.3918385 magnetization 0.1848601
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4656
0.4656 0.4656
free energy = -0.111742332926E+03 energy without entropy= -0.111722429661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5085782E-04 (-0.5904744E-05)
number of electron 54.0000012 magnetization 1.7431177
augmentation part 2.3904474 magnetization 0.1683446
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6923
1.3123 0.3823 0.3823
free energy = -0.111742383784E+03 energy without entropy= -0.111724513420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5086315E-04 (-0.1480385E-05)
number of electron 54.0000012 magnetization 1.7431007
augmentation part 2.3910622 magnetization 0.1755646
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9646
2.3235 0.7726 0.3812 0.3812
free energy = -0.111742434647E+03 energy without entropy= -0.111723661486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1089978E-04 (-0.2112228E-06)
number of electron 54.0000012 magnetization 1.7431143
augmentation part 2.3910159 magnetization 0.1751015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9496
2.3130 0.3805 0.3805 0.9400 0.7340
free energy = -0.111742445547E+03 energy without entropy= -0.111723741911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 7) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4735961E-05 (-0.4209862E-07)
number of electron 54.0000012 magnetization 1.7431143
augmentation part 2.3910159 magnetization 0.1751015
free energy = -0.111742450283E+03 energy without entropy= -0.111723752504E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3499 2 -59.1225 3 -59.3935 4 -60.0102 5 -59.2717
6 -60.0867 7 -42.5344 8 -42.5530 9 -42.5502 10 -42.2529
11 -42.3214 12 -42.2260 13 -42.1652 14 -41.4962 15 -41.4771
16 -42.3511 17 -42.3639 18 -42.3400 19 -81.0652 20 -79.6997
21 -81.0890
E-fermi : -4.5671 XC(G=0): -0.2802 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9281 1.00000
2 -25.4708 1.00000
3 -24.4509 1.00000
4 -19.3891 1.00000
5 -17.5351 1.00000
6 -17.1552 1.00000
7 -15.7200 1.00000
8 -14.7331 1.00000
9 -13.3661 1.00000
10 -12.2524 1.00000
11 -11.9371 1.00000
12 -11.4274 1.00000
13 -11.3455 1.00000
14 -11.1652 1.00000
15 -10.9331 1.00000
16 -10.7319 1.00000
17 -10.4034 1.00000
18 -10.3576 1.00000
19 -9.5473 1.00000
20 -9.0453 1.00000
21 -8.1852 1.00000
22 -7.8697 1.00000
23 -7.8144 1.00000
24 -7.3777 1.00000
25 -7.2599 1.00000
26 -6.4603 1.00000
27 -5.3992 1.00000
28 -4.6678 0.87181
29 -2.1029 -0.00000
30 -0.7191 -0.00000
31 -0.5889 -0.00000
32 -0.3361 -0.00000
33 -0.2358 -0.00000
34 -0.1179 -0.00000
35 -0.0767 -0.00000
36 0.1451 -0.00000
37 0.1677 -0.00000
38 0.2158 -0.00000
39 0.2734 -0.00000
40 0.3026 -0.00000
41 0.3584 -0.00000
42 0.3640 -0.00000
43 0.4263 -0.00000
44 0.4664 -0.00000
45 0.4768 -0.00000
46 0.5233 -0.00000
47 0.5676 -0.00000
48 0.5755 -0.00000
49 0.5898 -0.00000
50 0.6113 -0.00000
51 0.6453 -0.00000
52 0.6539 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8364 1.00000
2 -25.3803 1.00000
3 -23.5552 1.00000
4 -19.3477 1.00000
5 -17.5058 1.00000
6 -17.1348 1.00000
7 -15.3937 1.00000
8 -14.6620 1.00000
9 -13.2638 1.00000
10 -12.2028 1.00000
11 -11.8707 1.00000
12 -11.3735 1.00000
13 -11.3128 1.00000
14 -11.1281 1.00000
15 -10.9179 1.00000
16 -10.3517 1.00000
17 -10.2624 1.00000
18 -10.0820 1.00000
19 -9.1159 1.00000
20 -8.8604 1.00000
21 -8.0045 1.00000
22 -7.7828 1.00000
23 -7.7252 1.00000
24 -7.3327 1.00000
25 -7.1651 1.00000
26 -4.9938 1.00508
27 -4.4646 0.12311
28 -3.1572 -0.00000
29 -2.0373 -0.00000
30 -0.6169 -0.00000
31 -0.4787 -0.00000
32 -0.2703 -0.00000
33 -0.1458 -0.00000
34 -0.0632 -0.00000
35 0.0902 -0.00000
36 0.1574 -0.00000
37 0.2081 -0.00000
38 0.2728 -0.00000
39 0.3023 -0.00000
40 0.3392 -0.00000
41 0.3858 -0.00000
42 0.4025 -0.00000
43 0.4666 -0.00000
44 0.4837 -0.00000
45 0.4971 -0.00000
46 0.5381 -0.00000
47 0.5713 -0.00000
48 0.5801 -0.00000
49 0.5894 -0.00000
50 0.6271 -0.00000
51 0.6373 -0.00000
52 0.6760 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.538 38.436 -0.003 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.168 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.168 -4.576 -1.679 -1.545 -1.656 0.657 0.495 0.657
-4.576 2.583 1.179 0.955 1.166 -0.417 -0.251 -0.419
-1.679 1.179 5.104 -0.452 -0.457 -1.622 0.148 0.219
-1.545 0.955 -0.452 2.594 -0.502 0.148 -0.584 0.162
-1.656 1.166 -0.457 -0.502 4.958 0.218 0.163 -1.548
0.657 -0.417 -1.622 0.148 0.218 0.542 -0.041 -0.090
0.495 -0.251 0.148 -0.584 0.163 -0.041 0.156 -0.045
0.657 -0.419 0.219 0.162 -1.548 -0.090 -0.045 0.509
total augmentation occupancy for first ion, spin component: 2
0.563 -0.356 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.356 0.291 0.068 0.258 0.056 -0.002 -0.009 -0.003
0.015 0.068 0.157 0.159 0.056 -0.043 -0.002 -0.004
-0.050 0.258 0.159 0.561 0.136 -0.005 -0.050 -0.004
0.017 0.056 0.056 0.136 0.143 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
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-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.62223 1779.05237 186.69609 202.18246 -339.82064 -317.12561
Hartree 1718.36788 2179.67033 1043.03561 103.80426 -274.38142 -228.06484
E(xc) -214.42174 -213.34332 -214.35439 0.75509 0.00759 -0.32699
Local -3356.67941 -4498.13758 -1822.83074 -298.55173 611.58082 539.26401
n-local -86.12823 -84.22435 -95.23112 -1.81708 -3.09455 -1.49422
augment 13.16923 12.09751 16.49305 0.24344 0.63445 0.29153
Kinetic 848.89568 821.10075 881.80685 -6.50031 4.99547 7.38237
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2302223 -2.8401341 -3.4405031 0.1161166 -0.0782944 -0.0737560
in kB -0.4312824 -0.3791999 -0.4593580 0.0155033 -0.0104535 -0.0098475
external PRESSURE = -0.4232801 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.978E+02 -.586E+02 -.819E+02 0.984E+02 0.593E+02 0.800E+02 -.655E+00 -.733E+00 0.192E+01 -.321E-04 -.692E-03 -.612E-03
-.451E+02 0.300E+02 0.775E+02 0.436E+02 -.318E+02 -.764E+02 0.151E+01 0.169E+01 -.106E+01 0.154E-02 0.467E-03 -.107E-02
-.125E+03 -.128E+03 0.164E+02 0.126E+03 0.129E+03 -.164E+02 -.663E+00 -.554E+00 -.729E-02 0.713E-03 -.118E-03 -.916E-03
0.679E+02 0.169E+03 -.791E+02 -.720E+02 -.174E+03 0.820E+02 0.413E+01 0.509E+01 -.296E+01 -.112E-03 -.103E-02 0.760E-04
-.502E+02 -.113E+03 0.110E+02 0.513E+02 0.117E+03 -.113E+02 -.110E+01 -.426E+01 0.345E+00 -.134E-02 -.169E-02 -.946E-04
0.112E+03 -.163E+03 0.661E+00 -.115E+03 0.170E+03 -.117E+01 0.300E+01 -.641E+01 0.505E+00 -.120E-02 0.753E-03 0.276E-03
-.132E+02 0.257E+02 0.702E+02 0.132E+02 -.283E+02 -.751E+02 -.297E-01 0.259E+01 0.492E+01 0.226E-03 -.926E-04 -.240E-03
-.463E+02 -.356E+02 0.457E+02 0.495E+02 0.379E+02 -.500E+02 -.313E+01 -.222E+01 0.424E+01 0.155E-03 -.673E-05 -.125E-03
-.237E+02 -.459E+02 -.477E+02 0.239E+02 0.486E+02 0.527E+02 -.239E+00 -.274E+01 -.501E+01 0.174E-03 0.149E-03 -.310E-04
-.280E+02 0.735E+02 -.182E+02 0.310E+02 -.783E+02 0.190E+02 -.304E+01 0.476E+01 -.821E+00 0.484E-04 -.169E-03 0.635E-05
0.275E+02 0.669E+01 -.709E+02 -.294E+02 -.490E+01 0.759E+02 0.190E+01 -.179E+01 -.498E+01 -.920E-04 -.184E-03 0.105E-03
0.581E+02 0.411E+02 0.286E+02 -.625E+02 -.422E+02 -.319E+02 0.446E+01 0.119E+01 0.327E+01 -.484E-04 -.190E-03 -.366E-04
-.596E+02 0.717E+01 0.710E+00 0.645E+02 -.856E+01 -.662E+00 -.488E+01 0.140E+01 -.445E-01 -.573E-03 0.242E-05 -.311E-04
0.605E+01 -.380E+02 0.530E+02 -.673E+01 0.406E+02 -.576E+02 0.669E+00 -.256E+01 0.462E+01 -.104E-03 -.270E-03 0.365E-03
0.506E+01 -.462E+02 -.455E+02 -.563E+01 0.495E+02 0.497E+02 0.564E+00 -.329E+01 -.414E+01 -.125E-03 -.302E-03 -.346E-03
0.776E+02 -.139E+02 0.783E+01 -.832E+02 0.135E+02 -.850E+01 0.565E+01 0.476E+00 0.675E+00 -.201E-03 0.100E-03 0.819E-04
0.540E+01 -.546E+02 -.563E+02 -.443E+01 0.575E+02 0.610E+02 -.976E+00 -.293E+01 -.469E+01 -.261E-03 0.202E-03 0.404E-04
-.253E+01 -.549E+02 0.509E+02 0.462E+01 0.578E+02 -.553E+02 -.209E+01 -.282E+01 0.438E+01 -.149E-03 0.194E-03 -.614E-04
-.156E+03 0.119E+03 0.504E+02 0.182E+03 -.126E+03 -.698E+02 -.260E+02 0.769E+01 0.194E+02 0.440E-03 -.248E-02 -.363E-03
0.129E+03 0.165E+03 -.137E+02 -.151E+03 -.200E+03 0.169E+02 0.225E+02 0.357E+02 -.319E+01 0.623E-03 0.227E-03 -.137E-03
0.141E+03 0.560E+02 -.176E+02 -.158E+03 -.844E+02 0.170E+02 0.169E+02 0.284E+02 0.575E+00 -.341E-02 -.336E-04 -.163E-02
-----------------------------------------------------------------------------------------------
-.185E+02 -.586E+02 -.180E+02 -.284E-13 0.853E-13 0.568E-13 0.185E+02 0.586E+02 0.180E+02 -.372E-02 -.516E-02 -.474E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74481 10.22894 10.71554 -0.011670 -0.008452 -0.007414
6.81476 10.95327 9.36516 -0.044391 -0.058730 -0.006247
7.54731 12.06185 9.53125 0.034743 0.039422 0.011386
5.02715 7.63391 11.27580 0.003076 0.002265 -0.007662
24.52324 10.16576 9.69282 0.003077 -0.016539 0.015959
3.59815 11.93605 10.49815 -0.007289 -0.005594 -0.000180
6.81872 10.44447 8.39131 0.010712 -0.001005 0.009140
8.14517 12.48950 8.72160 0.008154 0.007448 -0.010538
7.58859 12.58708 10.49034 0.001010 0.009713 -0.002803
5.61524 6.71928 11.43310 -0.006089 0.000582 -0.004036
4.66292 7.99969 12.24918 0.007881 -0.001877 -0.002831
4.16075 7.40564 10.63613 0.004643 0.009076 0.005713
25.60238 9.85881 9.70279 -0.007103 0.004219 0.003296
24.38891 10.70758 8.72974 -0.005060 0.007397 -0.012191
24.41073 10.86052 10.55622 0.001259 -0.008386 -0.008718
2.51171 11.84136 10.36848 -0.001918 0.002727 0.001582
3.79883 12.50564 11.41973 -0.005204 0.004469 0.008863
4.01645 12.48427 9.63812 0.006122 0.001826 0.007084
5.87273 8.59292 10.62978 -0.007965 0.001992 0.003699
23.78713 9.02614 9.79538 0.010149 0.008548 0.000585
4.13781 10.61342 10.58036 0.005861 0.000897 -0.004686
-----------------------------------------------------------------------------------
total drift: -0.015209 -0.014045 0.003115
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7424502832 eV
energy without entropy= -111.7237525043 energy(sigma->0) = -111.73621769
d Force = 0.2380514E-04[-0.104E-05, 0.486E-04] d Energy = 0.6313928E-04-0.393E-04
d Force = 0.6509388E-01[ 0.652E-01, 0.650E-01] d Ewald = 0.6509389E-01-0.684E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9056542E-04 (-0.1206106E-02)
number of electron 54.0000011 magnetization 1.7433101
augmentation part 2.3906813 magnetization 0.1732264
free energy = -0.111742536113E+03 energy without entropy= -0.111724064555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4102195E-05 (-0.2846966E-04)
number of electron 54.0000011 magnetization 1.7431394
augmentation part 2.3915321 magnetization 0.1816410
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3079
0.3079
free energy = -0.111742540215E+03 energy without entropy= -0.111722928290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2197798E-05 (-0.3094259E-05)
number of electron 54.0000011 magnetization 1.7431394
augmentation part 2.3915321 magnetization 0.1816410
free energy = -0.111742538017E+03 energy without entropy= -0.111723614771E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3500 2 -59.1208 3 -59.3937 4 -60.0101 5 -59.2709
6 -60.0871 7 -42.5350 8 -42.5523 9 -42.5445 10 -42.2516
11 -42.3200 12 -42.2251 13 -42.1636 14 -41.4953 15 -41.4804
16 -42.3529 17 -42.3637 18 -42.3379 19 -81.0679 20 -79.6982
21 -81.0900
E-fermi : -4.5671 XC(G=0): -0.2811 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9306 1.00000
2 -25.4735 1.00000
3 -24.4461 1.00000
4 -19.3824 1.00000
5 -17.5354 1.00000
6 -17.1553 1.00000
7 -15.7204 1.00000
8 -14.7342 1.00000
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12 -11.4274 1.00000
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15 -10.9338 1.00000
16 -10.7295 1.00000
17 -10.3991 1.00000
18 -10.3575 1.00000
19 -9.5456 1.00000
20 -9.0467 1.00000
21 -8.1855 1.00000
22 -7.8695 1.00000
23 -7.8151 1.00000
24 -7.3750 1.00000
25 -7.2604 1.00000
26 -6.4597 1.00000
27 -5.3992 1.00000
28 -4.6673 0.87063
29 -2.1071 -0.00000
30 -0.7187 -0.00000
31 -0.5881 -0.00000
32 -0.3354 -0.00000
33 -0.2336 -0.00000
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37 0.1674 -0.00000
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44 0.4687 -0.00000
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46 0.5231 -0.00000
47 0.5690 -0.00000
48 0.5739 -0.00000
49 0.5902 -0.00000
50 0.6114 -0.00000
51 0.6439 -0.00000
52 0.6537 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8391 1.00000
2 -25.3831 1.00000
3 -23.5507 1.00000
4 -19.3410 1.00000
5 -17.5062 1.00000
6 -17.1349 1.00000
7 -15.3944 1.00000
8 -14.6631 1.00000
9 -13.2643 1.00000
10 -12.2047 1.00000
11 -11.8683 1.00000
12 -11.3731 1.00000
13 -11.3132 1.00000
14 -11.1285 1.00000
15 -10.9186 1.00000
16 -10.3473 1.00000
17 -10.2622 1.00000
18 -10.0804 1.00000
19 -9.1143 1.00000
20 -8.8624 1.00000
21 -8.0048 1.00000
22 -7.7825 1.00000
23 -7.7260 1.00000
24 -7.3300 1.00000
25 -7.1659 1.00000
26 -4.9935 1.00510
27 -4.4650 0.12427
28 -3.1567 -0.00000
29 -2.0415 -0.00000
30 -0.6174 -0.00000
31 -0.4804 -0.00000
32 -0.2719 -0.00000
33 -0.1476 -0.00000
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47 0.5692 -0.00000
48 0.5769 -0.00000
49 0.5874 -0.00000
50 0.6254 -0.00000
51 0.6369 -0.00000
52 0.6755 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.538 38.436 -0.003 0.015 -0.003 -0.005 0.027 -0.005
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0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
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0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
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-0.017 -0.023 8.125 -0.004 -0.004 15.168 -0.007 -0.007
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total augmentation occupancy for first ion, spin component: 1
9.174 -4.579 -1.680 -1.547 -1.654 0.658 0.496 0.656
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-1.680 1.180 5.106 -0.455 -0.458 -1.623 0.149 0.219
-1.547 0.955 -0.455 2.595 -0.504 0.148 -0.585 0.162
-1.654 1.164 -0.458 -0.504 4.961 0.219 0.163 -1.549
0.658 -0.418 -1.623 0.148 0.219 0.543 -0.041 -0.090
0.496 -0.251 0.149 -0.585 0.163 -0.041 0.156 -0.046
0.656 -0.418 0.219 0.162 -1.549 -0.090 -0.046 0.510
total augmentation occupancy for first ion, spin component: 2
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0.015 0.068 0.157 0.158 0.055 -0.043 -0.002 -0.004
-0.049 0.257 0.158 0.560 0.136 -0.005 -0.050 -0.003
0.018 0.056 0.055 0.136 0.143 -0.004 -0.000 -0.043
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.69178 1779.08512 186.53077 201.93792 -339.86208 -317.26085
Hartree 1718.43587 2179.64051 1042.86354 103.70150 -274.36785 -228.07907
E(xc) -214.41722 -213.33852 -214.35029 0.75473 0.00800 -0.32731
Local -3356.82362 -4498.15646 -1822.47930 -298.22389 611.59986 539.41194
n-local -86.12226 -84.21867 -95.23048 -1.81395 -3.09991 -1.49579
augment 13.17347 12.10099 16.49650 0.24258 0.63479 0.29052
Kinetic 848.86803 821.05978 881.78204 -6.50916 5.00367 7.38096
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2498030 -2.8831088 -3.4430799 0.0897213 -0.0835328 -0.0796078
in kB -0.4338967 -0.3849376 -0.4597020 0.0119791 -0.0111529 -0.0106288
external PRESSURE = -0.4261788 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.587E+02 -.820E+02 0.983E+02 0.594E+02 0.800E+02 -.656E+00 -.724E+00 0.195E+01 0.955E-03 0.413E-02 0.320E-02
-.452E+02 0.299E+02 0.774E+02 0.437E+02 -.316E+02 -.764E+02 0.153E+01 0.171E+01 -.107E+01 0.354E-02 0.132E-01 0.418E-02
-.125E+03 -.128E+03 0.165E+02 0.126E+03 0.128E+03 -.165E+02 -.668E+00 -.555E+00 -.171E-02 -.117E-01 -.119E-01 0.294E-02
0.679E+02 0.169E+03 -.791E+02 -.720E+02 -.174E+03 0.820E+02 0.413E+01 0.509E+01 -.296E+01 -.237E-03 0.199E-02 0.135E-02
-.502E+02 -.113E+03 0.110E+02 0.513E+02 0.117E+03 -.113E+02 -.110E+01 -.427E+01 0.341E+00 0.510E-02 0.113E-01 -.483E-02
0.112E+03 -.163E+03 0.590E+00 -.115E+03 0.170E+03 -.109E+01 0.301E+01 -.641E+01 0.502E+00 0.989E-02 -.458E-02 -.231E-02
-.132E+02 0.257E+02 0.702E+02 0.133E+02 -.283E+02 -.751E+02 -.356E-01 0.258E+01 0.492E+01 -.356E-03 0.263E-02 0.156E-02
-.463E+02 -.356E+02 0.457E+02 0.495E+02 0.378E+02 -.500E+02 -.313E+01 -.222E+01 0.424E+01 -.259E-02 -.974E-03 0.180E-02
-.236E+02 -.459E+02 -.476E+02 0.239E+02 0.486E+02 0.526E+02 -.236E+00 -.274E+01 -.500E+01 -.111E-02 -.324E-02 -.874E-03
-.280E+02 0.735E+02 -.182E+02 0.310E+02 -.783E+02 0.190E+02 -.304E+01 0.476E+01 -.819E+00 0.258E-05 0.772E-03 0.692E-03
0.275E+02 0.672E+01 -.709E+02 -.294E+02 -.494E+01 0.759E+02 0.190E+01 -.179E+01 -.498E+01 -.198E-03 0.104E-02 -.501E-03
0.581E+02 0.411E+02 0.286E+02 -.625E+02 -.422E+02 -.319E+02 0.446E+01 0.118E+01 0.327E+01 0.475E-03 0.146E-04 0.303E-03
-.596E+02 0.715E+01 0.709E+00 0.644E+02 -.855E+01 -.661E+00 -.488E+01 0.140E+01 -.449E-01 0.182E-02 0.110E-02 -.323E-03
0.606E+01 -.380E+02 0.530E+02 -.674E+01 0.406E+02 -.576E+02 0.670E+00 -.256E+01 0.462E+01 0.513E-03 0.184E-02 -.116E-02
0.507E+01 -.462E+02 -.455E+02 -.564E+01 0.495E+02 0.497E+02 0.565E+00 -.329E+01 -.415E+01 0.528E-03 0.271E-02 0.125E-02
0.776E+02 -.139E+02 0.784E+01 -.832E+02 0.135E+02 -.851E+01 0.565E+01 0.475E+00 0.677E+00 0.156E-02 -.936E-03 -.210E-03
0.540E+01 -.545E+02 -.563E+02 -.444E+01 0.575E+02 0.610E+02 -.975E+00 -.293E+01 -.469E+01 0.207E-02 -.627E-03 -.102E-02
-.255E+01 -.550E+02 0.509E+02 0.464E+01 0.578E+02 -.552E+02 -.209E+01 -.282E+01 0.438E+01 0.119E-02 -.214E-02 0.242E-03
-.156E+03 0.119E+03 0.503E+02 0.182E+03 -.126E+03 -.697E+02 -.260E+02 0.768E+01 0.194E+02 0.336E-02 -.124E-03 -.959E-02
0.128E+03 0.165E+03 -.137E+02 -.151E+03 -.200E+03 0.169E+02 0.225E+02 0.356E+02 -.319E+01 -.115E-01 0.186E-01 -.337E-02
0.141E+03 0.560E+02 -.174E+02 -.158E+03 -.844E+02 0.168E+02 0.169E+02 0.284E+02 0.604E+00 0.207E-01 -.144E-02 0.269E-01
-----------------------------------------------------------------------------------------------
-.185E+02 -.586E+02 -.181E+02 0.284E-13 -.568E-13 0.249E-13 0.185E+02 0.586E+02 0.180E+02 0.241E-01 0.333E-01 0.202E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74432 10.22902 10.71532 -0.013060 -0.008259 -0.005871
6.81428 10.95245 9.36550 -0.008405 -0.011397 -0.008470
7.54752 12.06181 9.53093 0.014765 0.016242 0.019151
5.02741 7.63418 11.27556 -0.002527 -0.007477 -0.002416
24.52329 10.16582 9.69288 0.003426 -0.032912 0.009129
3.59780 11.93616 10.49833 -0.002609 -0.000564 0.000567
6.81930 10.44379 8.39175 0.008313 -0.006554 0.005494
8.14603 12.48916 8.72117 0.001191 0.001117 -0.004304
7.58837 12.58801 10.49012 0.000386 0.001454 -0.016773
5.61510 6.71913 11.43238 -0.005816 0.002860 -0.004952
4.66350 7.99931 12.24933 0.007562 -0.001478 -0.003131
4.16066 7.40625 10.63622 0.004798 0.009693 0.005381
25.60262 9.85899 9.70290 -0.012106 0.005847 0.002234
24.38872 10.70749 8.72960 -0.004757 0.005559 -0.007413
24.41067 10.86021 10.55612 -0.001110 -0.002397 -0.003086
2.51144 11.84170 10.36840 -0.003652 0.002100 0.001610
3.79846 12.50518 11.42042 -0.006547 0.002343 0.006227
4.01646 12.48510 9.63876 0.004057 -0.000136 0.009574
5.87272 8.59320 10.63010 -0.003926 0.003331 0.001030
23.78734 9.02567 9.79551 0.017715 0.019137 -0.000723
4.13748 10.61347 10.57968 0.002301 0.001490 -0.003257
-----------------------------------------------------------------------------------
total drift: -0.011543 -0.014516 -0.000233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7425380170 eV
energy without entropy= -111.7236147711 energy(sigma->0) = -111.73623027
d Force = 0.1004048E-03[ 0.566E-04, 0.144E-03] d Energy = 0.8773386E-04 0.127E-04
d Force = 0.6301210E-01[ 0.632E-01, 0.629E-01] d Ewald = 0.6301211E-01-0.181E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000088 1 .order -0.000100 -0.000144 -0.000057
(g-gl).g = 0.588E-03 g.g = 0.536E-03 gl.gl = 0.650E-03
g(Force) = 0.536E-03 g(Stress)= 0.000E+00 ortho =-0.601E-05
gamma = 0.90438
trial = 0.27191
opt step = 0.44741 (harmonic = 0.44741) maximal distance =0.00151877
next E = -111.742569 (d E = -0.00012)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1271013E-04 (-0.4909245E-03)
number of electron 54.0000010 magnetization 1.7436179
augmentation part 2.3901779 magnetization 0.1681844
free energy = -0.111742552925E+03 energy without entropy= -0.111724740772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3912836E-04 (-0.3077899E-04)
number of electron 54.0000010 magnetization 1.7432836
augmentation part 2.3922997 magnetization 0.1902678
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2770
0.2770
free energy = -0.111742513797E+03 energy without entropy= -0.111721691411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1492689E-04 (-0.1118294E-04)
number of electron 54.0000010 magnetization 1.7430273
augmentation part 2.3914027 magnetization 0.1821534
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5078
0.5078 0.5078
free energy = -0.111742498870E+03 energy without entropy= -0.111722907453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2845468E-04 (-0.4358432E-05)
number of electron 54.0000010 magnetization 1.7431922
augmentation part 2.3901310 magnetization 0.1670707
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7126
1.3671 0.3854 0.3854
free energy = -0.111742527324E+03 energy without entropy= -0.111724801132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1609050E-04 (-0.1663390E-05)
number of electron 54.0000010 magnetization 1.7431745
augmentation part 2.3908623 magnetization 0.1756646
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9204
2.1422 0.7719 0.3838 0.3838
free energy = -0.111742543415E+03 energy without entropy= -0.111723738045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1684897E-04 (-0.2972870E-06)
number of electron 54.0000010 magnetization 1.7431745
augmentation part 2.3908496 magnetization 0.1756211
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
2.0524 0.8060 0.3838 0.3838 0.5825
free energy = -0.111742560264E+03 energy without entropy= -0.111723771040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2252602E-05 (-0.6897631E-07)
number of electron 54.0000010 magnetization 1.7431745
augmentation part 2.3908496 magnetization 0.1756211
free energy = -0.111742562516E+03 energy without entropy= -0.111723798645E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3495 2 -59.1235 3 -59.3987 4 -60.0097 5 -59.2714
6 -60.0877 7 -42.5361 8 -42.5514 9 -42.5432 10 -42.2510
11 -42.3198 12 -42.2248 13 -42.1623 14 -41.4961 15 -41.4820
16 -42.3526 17 -42.3625 18 -42.3382 19 -81.0679 20 -79.6989
21 -81.0900
E-fermi : -4.5669 XC(G=0): -0.2818 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9319 1.00000
2 -25.4749 1.00000
3 -24.4448 1.00000
4 -19.3811 1.00000
5 -17.5357 1.00000
6 -17.1553 1.00000
7 -15.7210 1.00000
8 -14.7354 1.00000
9 -13.3671 1.00000
10 -12.2553 1.00000
11 -11.9345 1.00000
12 -11.4276 1.00000
13 -11.3458 1.00000
14 -11.1659 1.00000
15 -10.9342 1.00000
16 -10.7289 1.00000
17 -10.3982 1.00000
18 -10.3576 1.00000
19 -9.5452 1.00000
20 -9.0482 1.00000
21 -8.1860 1.00000
22 -7.8694 1.00000
23 -7.8158 1.00000
24 -7.3743 1.00000
25 -7.2608 1.00000
26 -6.4611 1.00000
27 -5.3998 1.00000
28 -4.6674 0.87163
29 -2.1107 -0.00000
30 -0.7200 -0.00000
31 -0.5886 -0.00000
32 -0.3374 -0.00000
33 -0.2355 -0.00000
34 -0.1179 -0.00000
35 -0.0747 -0.00000
36 0.1407 -0.00000
37 0.1638 -0.00000
38 0.2149 -0.00000
39 0.2684 -0.00000
40 0.3000 -0.00000
41 0.3506 -0.00000
42 0.3628 -0.00000
43 0.4237 -0.00000
44 0.4637 -0.00000
45 0.4742 -0.00000
46 0.5202 -0.00000
47 0.5658 -0.00000
48 0.5693 -0.00000
49 0.5831 -0.00000
50 0.6073 -0.00000
51 0.6372 -0.00000
52 0.6473 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8403 1.00000
2 -25.3844 1.00000
3 -23.5486 1.00000
4 -19.3397 1.00000
5 -17.5064 1.00000
6 -17.1349 1.00000
7 -15.3950 1.00000
8 -14.6644 1.00000
9 -13.2649 1.00000
10 -12.2057 1.00000
11 -11.8679 1.00000
12 -11.3733 1.00000
13 -11.3134 1.00000
14 -11.1287 1.00000
15 -10.9190 1.00000
16 -10.3463 1.00000
17 -10.2626 1.00000
18 -10.0796 1.00000
19 -9.1138 1.00000
20 -8.8641 1.00000
21 -8.0050 1.00000
22 -7.7824 1.00000
23 -7.7269 1.00000
24 -7.3293 1.00000
25 -7.1662 1.00000
26 -4.9942 1.00502
27 -4.4645 0.12335
28 -3.1561 -0.00000
29 -2.0450 -0.00000
30 -0.6167 -0.00000
31 -0.4794 -0.00000
32 -0.2707 -0.00000
33 -0.1458 -0.00000
34 -0.0634 -0.00000
35 0.0927 -0.00000
36 0.1597 -0.00000
37 0.2121 -0.00000
38 0.2745 -0.00000
39 0.3029 -0.00000
40 0.3427 -0.00000
41 0.3880 -0.00000
42 0.4043 -0.00000
43 0.4683 -0.00000
44 0.4811 -0.00000
45 0.4990 -0.00000
46 0.5407 -0.00000
47 0.5722 -0.00000
48 0.5821 -0.00000
49 0.5919 -0.00000
50 0.6270 -0.00000
51 0.6407 -0.00000
52 0.6774 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.538 38.436 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.181 -4.583 -1.681 -1.549 -1.652 0.658 0.496 0.655
-4.583 2.587 1.180 0.957 1.164 -0.418 -0.251 -0.418
-1.681 1.180 5.109 -0.455 -0.458 -1.624 0.150 0.219
-1.549 0.957 -0.455 2.599 -0.504 0.149 -0.586 0.163
-1.652 1.164 -0.458 -0.504 4.964 0.219 0.163 -1.550
0.658 -0.418 -1.624 0.149 0.219 0.543 -0.041 -0.090
0.496 -0.251 0.150 -0.586 0.163 -0.041 0.156 -0.046
0.655 -0.418 0.219 0.163 -1.550 -0.090 -0.046 0.510
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.291 0.068 0.258 0.056 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.159 0.056 -0.043 -0.002 -0.004
-0.050 0.258 0.159 0.561 0.136 -0.005 -0.050 -0.004
0.017 0.056 0.056 0.136 0.143 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.73665 1779.10593 186.42425 201.78006 -339.88874 -317.34790
Hartree 1718.43460 2179.69607 1042.83361 103.64345 -274.37196 -228.08196
E(xc) -214.41400 -213.33502 -214.34734 0.75451 0.00800 -0.32786
Local -3356.86129 -4498.24578 -1822.37600 -298.04470 611.62550 539.48158
n-local -86.10595 -84.20434 -95.22078 -1.81579 -3.09867 -1.49720
augment 13.17124 12.09957 16.49648 0.24430 0.63452 0.29064
Kinetic 848.83327 821.02188 881.79117 -6.50128 5.00808 7.39076
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2613460 -2.9175460 -3.4544745 0.0605366 -0.0832593 -0.0919390
in kB -0.4354379 -0.3895355 -0.4612234 0.0080825 -0.0111164 -0.0122752
external PRESSURE = -0.4287323 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.976E+02 -.587E+02 -.820E+02 0.983E+02 0.594E+02 0.800E+02 -.661E+00 -.726E+00 0.194E+01 -.240E-03 -.930E-03 -.157E-03
-.453E+02 0.298E+02 0.774E+02 0.438E+02 -.315E+02 -.763E+02 0.155E+01 0.173E+01 -.107E+01 -.171E-03 -.148E-02 -.399E-03
-.125E+03 -.128E+03 0.166E+02 0.126E+03 0.128E+03 -.165E+02 -.674E+00 -.560E+00 0.257E-02 0.105E-02 0.716E-03 -.166E-03
0.679E+02 0.169E+03 -.791E+02 -.720E+02 -.174E+03 0.820E+02 0.413E+01 0.509E+01 -.296E+01 0.386E-03 0.223E-03 -.442E-03
-.501E+02 -.112E+03 0.110E+02 0.512E+02 0.117E+03 -.113E+02 -.109E+01 -.427E+01 0.337E+00 0.112E-04 0.415E-03 0.172E-02
0.112E+03 -.163E+03 0.540E+00 -.115E+03 0.170E+03 -.104E+01 0.301E+01 -.641E+01 0.498E+00 -.438E-03 -.286E-03 0.364E-03
-.133E+02 0.257E+02 0.702E+02 0.133E+02 -.283E+02 -.751E+02 -.393E-01 0.259E+01 0.492E+01 0.169E-04 -.275E-03 -.180E-03
-.463E+02 -.356E+02 0.457E+02 0.495E+02 0.378E+02 -.499E+02 -.313E+01 -.222E+01 0.423E+01 0.225E-03 0.138E-03 -.130E-03
-.236E+02 -.459E+02 -.476E+02 0.239E+02 0.486E+02 0.526E+02 -.234E+00 -.274E+01 -.499E+01 0.141E-03 0.152E-03 0.141E-03
-.279E+02 0.735E+02 -.182E+02 0.310E+02 -.783E+02 0.190E+02 -.304E+01 0.476E+01 -.817E+00 0.348E-04 0.116E-03 -.631E-04
0.275E+02 0.674E+01 -.709E+02 -.294E+02 -.496E+01 0.759E+02 0.190E+01 -.179E+01 -.498E+01 0.345E-04 0.245E-04 -.134E-03
0.581E+02 0.410E+02 0.286E+02 -.625E+02 -.422E+02 -.319E+02 0.446E+01 0.118E+01 0.327E+01 0.158E-03 0.249E-04 -.201E-04
-.596E+02 0.715E+01 0.707E+00 0.644E+02 -.854E+01 -.660E+00 -.488E+01 0.140E+01 -.450E-01 -.826E-04 0.110E-03 0.430E-04
0.607E+01 -.380E+02 0.530E+02 -.675E+01 0.405E+02 -.576E+02 0.671E+00 -.256E+01 0.462E+01 0.828E-04 0.104E-03 0.174E-03
0.508E+01 -.462E+02 -.456E+02 -.565E+01 0.495E+02 0.497E+02 0.566E+00 -.329E+01 -.415E+01 -.839E-04 0.576E-04 0.596E-04
0.776E+02 -.140E+02 0.784E+01 -.832E+02 0.135E+02 -.852E+01 0.565E+01 0.474E+00 0.678E+00 -.561E-04 -.331E-04 0.954E-04
0.541E+01 -.545E+02 -.563E+02 -.444E+01 0.574E+02 0.610E+02 -.975E+00 -.292E+01 -.469E+01 -.978E-04 0.382E-04 0.239E-04
-.256E+01 -.550E+02 0.508E+02 0.465E+01 0.578E+02 -.552E+02 -.209E+01 -.283E+01 0.438E+01 -.557E-04 -.135E-04 -.150E-04
-.156E+03 0.119E+03 0.502E+02 0.182E+03 -.126E+03 -.696E+02 -.261E+02 0.766E+01 0.194E+02 -.402E-04 -.642E-03 -.618E-04
0.128E+03 0.165E+03 -.137E+02 -.151E+03 -.200E+03 0.169E+02 0.225E+02 0.356E+02 -.319E+01 0.752E-03 -.108E-03 0.440E-03
0.141E+03 0.560E+02 -.173E+02 -.158E+03 -.844E+02 0.167E+02 0.169E+02 0.284E+02 0.628E+00 -.100E-02 -.802E-03 -.863E-03
-----------------------------------------------------------------------------------------------
-.185E+02 -.586E+02 -.180E+02 -.284E-13 0.142E-13 0.320E-13 0.185E+02 0.586E+02 0.180E+02 0.619E-03 -.245E-02 0.431E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74401 10.22907 10.71518 -0.012627 -0.003488 0.000311
6.81397 10.95192 9.36572 0.018102 0.025261 -0.010721
7.54765 12.06178 9.53072 -0.002020 -0.003875 0.023669
5.02757 7.63435 11.27541 -0.006781 -0.013504 0.002270
24.52331 10.16586 9.69293 0.003544 -0.041375 0.001314
3.59758 11.93623 10.49845 0.001820 0.001499 -0.000352
6.81967 10.44335 8.39204 0.007572 -0.008567 0.003946
8.14659 12.48894 8.72090 -0.004100 -0.003713 0.000622
7.58823 12.58860 10.48998 -0.000339 -0.005222 -0.027244
5.61502 6.71904 11.43191 -0.005404 0.003689 -0.005514
4.66388 7.99907 12.24943 0.007403 -0.001347 -0.002701
4.16060 7.40664 10.63627 0.004428 0.009856 0.005065
25.60277 9.85911 9.70298 -0.015300 0.006041 0.001966
24.38860 10.70744 8.72951 -0.004343 0.003718 -0.004394
24.41064 10.86001 10.55605 -0.002232 0.001613 0.001857
2.51127 11.84192 10.36834 -0.004417 0.001665 0.001370
3.79822 12.50489 11.42086 -0.006947 0.000625 0.004569
4.01647 12.48563 9.63917 0.002590 -0.002004 0.012007
5.87272 8.59339 10.63030 -0.000579 0.002247 -0.003443
23.78748 9.02537 9.79559 0.020015 0.024840 -0.001166
4.13727 10.61350 10.57924 -0.000385 0.002040 -0.003428
-----------------------------------------------------------------------------------
total drift: -0.012729 -0.013411 -0.001876
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7425625165 eV
energy without entropy= -111.7237986450 energy(sigma->0) = -111.73630789
d Force = 0.1414657E-04[-0.822E-05, 0.365E-04] d Energy = 0.2449943E-04-0.104E-04
d Force = 0.4082489E-01[ 0.409E-01, 0.408E-01] d Ewald = 0.4082490E-01-0.487E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5628746E-04 (-0.6462806E-03)
number of electron 54.0000010 magnetization 1.7427485
augmentation part 2.3914310 magnetization 0.1806877
free energy = -0.111742616551E+03 energy without entropy= -0.111723207038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7177659E-04 (-0.2525092E-04)
number of electron 54.0000010 magnetization 1.7429726
augmentation part 2.3901367 magnetization 0.1656005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2807
0.2807
free energy = -0.111742544775E+03 energy without entropy= -0.111725258773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2778785E-04 (-0.5394620E-05)
number of electron 54.0000010 magnetization 1.7431458
augmentation part 2.3906902 magnetization 0.1704758
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5047
0.5047 0.5047
free energy = -0.111742572563E+03 energy without entropy= -0.111724453389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4172675E-04 (-0.2493605E-05)
number of electron 54.0000010 magnetization 1.7430218
augmentation part 2.3915738 magnetization 0.1812284
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5643
0.9200 0.3865 0.3865
free energy = -0.111742614289E+03 energy without entropy= -0.111723170731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3956245E-05 (-0.1008051E-05)
number of electron 54.0000010 magnetization 1.7430218
augmentation part 2.3915738 magnetization 0.1812284
free energy = -0.111742618246E+03 energy without entropy= -0.111723954959E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3498 2 -59.1236 3 -59.3991 4 -60.0100 5 -59.2710
6 -60.0888 7 -42.5370 8 -42.5474 9 -42.5463 10 -42.2532
11 -42.3205 12 -42.2272 13 -42.1652 14 -41.4890 15 -41.4796
16 -42.3532 17 -42.3624 18 -42.3391 19 -81.0690 20 -79.6983
21 -81.0915
E-fermi : -4.5664 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 -25.9338 1.00000
2 -25.4767 1.00000
3 -24.4505 1.00000
4 -19.3797 1.00000
5 -17.5372 1.00000
6 -17.1568 1.00000
7 -15.7184 1.00000
8 -14.7361 1.00000
9 -13.3682 1.00000
10 -12.2567 1.00000
11 -11.9335 1.00000
12 -11.4286 1.00000
13 -11.3464 1.00000
14 -11.1671 1.00000
15 -10.9358 1.00000
16 -10.7311 1.00000
17 -10.3990 1.00000
18 -10.3559 1.00000
19 -9.5465 1.00000
20 -9.0485 1.00000
21 -8.1871 1.00000
22 -7.8704 1.00000
23 -7.8163 1.00000
24 -7.3743 1.00000
25 -7.2621 1.00000
26 -6.4588 1.00000
27 -5.3974 1.00000
28 -4.6670 0.87180
29 -2.1115 -0.00000
30 -0.7216 -0.00000
31 -0.5910 -0.00000
32 -0.3390 -0.00000
33 -0.2369 -0.00000
34 -0.1193 -0.00000
35 -0.0780 -0.00000
36 0.1393 -0.00000
37 0.1616 -0.00000
38 0.2119 -0.00000
39 0.2658 -0.00000
40 0.2960 -0.00000
41 0.3411 -0.00000
42 0.3592 -0.00000
43 0.4167 -0.00000
44 0.4578 -0.00000
45 0.4641 -0.00000
46 0.5164 -0.00000
47 0.5553 -0.00000
48 0.5649 -0.00000
49 0.5755 -0.00000
50 0.6080 -0.00000
51 0.6312 -0.00000
52 0.6465 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8422 1.00000
2 -25.3862 1.00000
3 -23.5552 1.00000
4 -19.3383 1.00000
5 -17.5079 1.00000
6 -17.1364 1.00000
7 -15.3922 1.00000
8 -14.6651 1.00000
9 -13.2661 1.00000
10 -12.2072 1.00000
11 -11.8669 1.00000
12 -11.3741 1.00000
13 -11.3142 1.00000
14 -11.1300 1.00000
15 -10.9206 1.00000
16 -10.3473 1.00000
17 -10.2607 1.00000
18 -10.0813 1.00000
19 -9.1152 1.00000
20 -8.8645 1.00000
21 -8.0061 1.00000
22 -7.7835 1.00000
23 -7.7273 1.00000
24 -7.3293 1.00000
25 -7.1676 1.00000
26 -4.9923 1.00514
27 -4.4638 0.12305
28 -3.1557 -0.00000
29 -2.0458 -0.00000
30 -0.6151 -0.00000
31 -0.4774 -0.00000
32 -0.2689 -0.00000
33 -0.1427 -0.00000
34 -0.0600 -0.00000
35 0.0973 -0.00000
36 0.1647 -0.00000
37 0.2202 -0.00000
38 0.2781 -0.00000
39 0.3081 -0.00000
40 0.3447 -0.00000
41 0.3946 -0.00000
42 0.4096 -0.00000
43 0.4743 -0.00000
44 0.4893 -0.00000
45 0.5058 -0.00000
46 0.5468 -0.00000
47 0.5779 -0.00000
48 0.5894 -0.00000
49 0.5997 -0.00000
50 0.6321 -0.00000
51 0.6500 -0.00000
52 0.6778 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.185 -4.585 -1.683 -1.548 -1.653 0.659 0.496 0.656
-4.585 2.587 1.181 0.956 1.164 -0.418 -0.251 -0.418
-1.683 1.181 5.112 -0.456 -0.460 -1.625 0.150 0.220
-1.548 0.956 -0.456 2.598 -0.504 0.149 -0.586 0.162
-1.653 1.164 -0.460 -0.504 4.967 0.220 0.163 -1.551
0.659 -0.418 -1.625 0.149 0.220 0.543 -0.041 -0.091
0.496 -0.251 0.150 -0.586 0.163 -0.041 0.156 -0.045
0.656 -0.418 0.220 0.162 -1.551 -0.091 -0.045 0.510
total augmentation occupancy for first ion, spin component: 2
0.564 -0.356 0.015 -0.049 0.018 -0.012 -0.018 -0.010
-0.356 0.290 0.068 0.257 0.056 -0.002 -0.009 -0.003
0.015 0.068 0.157 0.158 0.055 -0.043 -0.002 -0.004
-0.049 0.257 0.158 0.560 0.136 -0.005 -0.050 -0.003
0.018 0.056 0.055 0.136 0.143 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.94145 1779.32150 186.19645 201.70327 -339.78109 -317.34466
Hartree 1718.55163 2179.76847 1042.80886 103.59819 -274.34377 -228.05253
E(xc) -214.41738 -213.33811 -214.35163 0.75461 0.00813 -0.32792
Local -3357.16718 -4498.50327 -1822.16955 -297.93011 611.52516 539.42104
n-local -86.10743 -84.20505 -95.22353 -1.82348 -3.09351 -1.50362
augment 13.17209 12.09942 16.49818 0.24552 0.63184 0.29406
Kinetic 848.84380 821.01350 881.83410 -6.48883 4.97821 7.42210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2388787 -2.8993812 -3.4629712 0.0591753 -0.0750320 -0.0915385
in kB -0.4324382 -0.3871102 -0.4623578 0.0079008 -0.0100179 -0.0122217
external PRESSURE = -0.4273021 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.976E+02 -.587E+02 -.819E+02 0.983E+02 0.595E+02 0.800E+02 -.655E+00 -.721E+00 0.194E+01 -.147E-02 -.146E-02 -.143E-02
-.453E+02 0.297E+02 0.774E+02 0.438E+02 -.314E+02 -.763E+02 0.156E+01 0.173E+01 -.107E+01 0.702E-03 0.120E-02 -.276E-02
-.125E+03 -.128E+03 0.166E+02 0.126E+03 0.128E+03 -.166E+02 -.673E+00 -.559E+00 -.990E-02 0.540E-03 0.858E-03 -.198E-02
0.679E+02 0.169E+03 -.791E+02 -.720E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.296E+01 -.850E-03 -.166E-02 0.279E-03
-.502E+02 -.113E+03 0.110E+02 0.513E+02 0.117E+03 -.114E+02 -.110E+01 -.426E+01 0.335E+00 -.305E-02 -.290E-02 0.325E-02
0.112E+03 -.163E+03 0.482E+00 -.115E+03 0.170E+03 -.975E+00 0.301E+01 -.641E+01 0.498E+00 -.104E-02 0.230E-03 -.138E-02
-.133E+02 0.257E+02 0.701E+02 0.134E+02 -.283E+02 -.751E+02 -.422E-01 0.259E+01 0.492E+01 -.182E-03 0.840E-04 -.703E-03
-.463E+02 -.355E+02 0.457E+02 0.495E+02 0.377E+02 -.499E+02 -.313E+01 -.221E+01 0.423E+01 -.107E-03 0.371E-03 -.937E-04
-.236E+02 -.460E+02 -.476E+02 0.238E+02 0.487E+02 0.526E+02 -.234E+00 -.274E+01 -.499E+01 0.378E-03 0.345E-03 0.353E-03
-.279E+02 0.736E+02 -.181E+02 0.310E+02 -.783E+02 0.189E+02 -.304E+01 0.476E+01 -.816E+00 0.285E-04 -.332E-03 0.288E-03
0.275E+02 0.676E+01 -.709E+02 -.293E+02 -.497E+01 0.759E+02 0.189E+01 -.179E+01 -.498E+01 -.558E-03 -.289E-03 0.571E-04
0.581E+02 0.410E+02 0.286E+02 -.626E+02 -.422E+02 -.319E+02 0.446E+01 0.118E+01 0.327E+01 -.309E-03 -.516E-03 -.110E-03
-.596E+02 0.712E+01 0.707E+00 0.645E+02 -.851E+01 -.659E+00 -.488E+01 0.139E+01 -.451E-01 -.103E-02 -.407E-03 0.810E-05
0.608E+01 -.380E+02 0.530E+02 -.676E+01 0.405E+02 -.576E+02 0.671E+00 -.256E+01 0.461E+01 0.524E-04 -.867E-03 0.141E-02
0.509E+01 -.462E+02 -.455E+02 -.565E+01 0.495E+02 0.497E+02 0.566E+00 -.329E+01 -.415E+01 -.497E-03 -.830E-03 -.482E-03
0.776E+02 -.140E+02 0.785E+01 -.832E+02 0.135E+02 -.852E+01 0.565E+01 0.473E+00 0.679E+00 -.364E-03 -.179E-03 -.152E-03
0.542E+01 -.545E+02 -.563E+02 -.445E+01 0.574E+02 0.610E+02 -.974E+00 -.292E+01 -.469E+01 -.108E-03 0.525E-03 -.132E-03
-.258E+01 -.550E+02 0.508E+02 0.468E+01 0.579E+02 -.552E+02 -.209E+01 -.283E+01 0.437E+01 -.168E-03 -.681E-04 -.580E-03
-.156E+03 0.119E+03 0.501E+02 0.182E+03 -.126E+03 -.696E+02 -.261E+02 0.765E+01 0.194E+02 -.425E-03 -.894E-02 -.452E-02
0.128E+03 0.165E+03 -.137E+02 -.151E+03 -.201E+03 0.169E+02 0.225E+02 0.357E+02 -.319E+01 -.467E-02 -.628E-03 0.295E-03
0.141E+03 0.560E+02 -.172E+02 -.158E+03 -.844E+02 0.165E+02 0.169E+02 0.284E+02 0.652E+00 -.336E-02 -.287E-02 0.429E-02
-----------------------------------------------------------------------------------------------
-.185E+02 -.586E+02 -.180E+02 0.568E-13 0.284E-13 0.107E-13 0.185E+02 0.586E+02 0.180E+02 -.165E-01 -.183E-01 -.408E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74348 10.22908 10.71503 -0.004655 0.001455 0.001925
6.81390 10.95173 9.36580 0.024161 0.033954 -0.005836
7.54777 12.06169 9.53085 -0.000261 -0.009012 0.001117
5.02765 7.63434 11.27528 -0.005510 -0.008146 0.005139
24.52339 10.16529 9.69299 -0.000429 -0.010143 -0.011389
3.59737 11.93632 10.49858 0.000201 0.003150 0.004081
6.82019 10.44275 8.39241 0.007648 -0.008849 0.001918
8.14713 12.48865 8.72061 -0.011443 -0.009917 0.011284
7.58807 12.58917 10.48942 -0.000916 -0.002696 -0.018560
5.61484 6.71899 11.43133 -0.002170 -0.000196 -0.005597
4.66440 7.99879 12.24950 0.006257 -0.001384 -0.000950
4.16060 7.40721 10.63641 -0.000523 0.007976 0.001552
25.60271 9.85932 9.70308 -0.005273 0.002498 0.002372
24.38840 10.70744 8.72935 -0.001425 -0.002147 0.004920
24.41057 10.85981 10.55600 -0.000686 -0.000458 0.001982
2.51101 11.84218 10.36831 -0.002675 0.001606 0.001027
3.79786 12.50458 11.42140 -0.007343 -0.001687 0.002033
4.01651 12.48618 9.63979 0.002614 -0.001118 0.010137
5.87270 8.59362 10.63047 0.000194 -0.002829 -0.005130
23.78792 9.02541 9.79567 0.008890 0.005047 0.001304
4.13703 10.61356 10.57871 -0.006655 0.002895 -0.003330
-----------------------------------------------------------------------------------
total drift: -0.012556 -0.012622 -0.002012
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7426182456 eV
energy without entropy= -111.7239549587 energy(sigma->0) = -111.73639715
d Force = 0.6563203E-04[ 0.415E-04, 0.898E-04] d Energy = 0.5572911E-04 0.990E-05
d Force =-0.1925722E+00[-0.192E+00,-0.193E+00] d Ewald =-0.1925722E+00 0.210E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000056 1 .order -0.000066 -0.000090 -0.000041
(g-gl).g = 0.331E-03 g.g = 0.321E-03 gl.gl = 0.536E-03
g(Force) = 0.321E-03 g(Stress)= 0.000E+00 ortho =-0.469E-04
gamma = 0.61732
trial = 0.30701
opt step = 0.57059 (harmonic = 0.57059) maximal distance =0.00115842
next E = -111.742646 (d E = -0.00008)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2295164E-04 (-0.4736300E-03)
number of electron 54.0000010 magnetization 1.7426853
augmentation part 2.3915642 magnetization 0.1796796
free energy = -0.111742637241E+03 energy without entropy= -0.111723379261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4972796E-04 (-0.1727509E-04)
number of electron 54.0000010 magnetization 1.7428554
augmentation part 2.3906048 magnetization 0.1685162
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3063
0.3063
free energy = -0.111742587513E+03 energy without entropy= -0.111724922051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2390245E-04 (-0.3476327E-05)
number of electron 54.0000010 magnetization 1.7430211
augmentation part 2.3910168 magnetization 0.1720683
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
0.5815 0.5815
free energy = -0.111742611415E+03 energy without entropy= -0.111724322799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2816342E-04 (-0.2265501E-05)
number of electron 54.0000010 magnetization 1.7428491
augmentation part 2.3919354 magnetization 0.1832268
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6893
1.2946 0.3866 0.3866
free energy = -0.111742639579E+03 energy without entropy= -0.111722976628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1530482E-04 (-0.1210993E-05)
number of electron 54.0000010 magnetization 1.7428498
augmentation part 2.3912348 magnetization 0.1750990
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8072
1.7272 0.7453 0.3782 0.3782
free energy = -0.111742624274E+03 energy without entropy= -0.111723959936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1691381E-04 (-0.4087467E-06)
number of electron 54.0000010 magnetization 1.7428496
augmentation part 2.3912807 magnetization 0.1754533
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6506
1.6833 0.7424 0.3778 0.3778 0.0714
free energy = -0.111742641188E+03 energy without entropy= -0.111723923259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6848950E-07 (-0.2294147E-07)
number of electron 54.0000010 magnetization 1.7428496
augmentation part 2.3912807 magnetization 0.1754533
free energy = -0.111742641119E+03 energy without entropy= -0.111723920239E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3495 2 -59.1239 3 -59.3996 4 -60.0100 5 -59.2709
6 -60.0896 7 -42.5375 8 -42.5439 9 -42.5487 10 -42.2552
11 -42.3215 12 -42.2295 13 -42.1675 14 -41.4821 15 -41.4790
16 -42.3533 17 -42.3619 18 -42.3404 19 -81.0701 20 -79.6983
21 -81.0928
E-fermi : -4.5660 XC(G=0): -0.2812 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9355 1.00000
2 -25.4783 1.00000
3 -24.4558 1.00000
4 -19.3786 1.00000
5 -17.5385 1.00000
6 -17.1581 1.00000
7 -15.7166 1.00000
8 -14.7365 1.00000
9 -13.3692 1.00000
10 -12.2580 1.00000
11 -11.9326 1.00000
12 -11.4296 1.00000
13 -11.3470 1.00000
14 -11.1683 1.00000
15 -10.9373 1.00000
16 -10.7334 1.00000
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51 0.6193 -0.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8439 1.00000
2 -25.3879 1.00000
3 -23.5611 1.00000
4 -19.3372 1.00000
5 -17.5093 1.00000
6 -17.1377 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.733 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
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0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
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0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
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total augmentation occupancy for first ion, spin component: 1
9.191 -4.589 -1.684 -1.549 -1.654 0.659 0.496 0.656
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-1.684 1.182 5.115 -0.456 -0.462 -1.626 0.150 0.221
-1.549 0.957 -0.456 2.599 -0.503 0.149 -0.586 0.162
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0.659 -0.419 -1.626 0.149 0.220 0.544 -0.041 -0.091
0.496 -0.252 0.150 -0.586 0.163 -0.041 0.156 -0.045
0.656 -0.419 0.221 0.162 -1.552 -0.091 -0.045 0.511
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.291 0.068 0.258 0.056 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.159 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.159 0.561 0.136 -0.005 -0.050 -0.004
0.017 0.056 0.055 0.136 0.143 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
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-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1073.11722 1779.50650 186.00086 201.63740 -339.68872 -317.34176
Hartree 1718.67263 2179.81270 1042.76163 103.55839 -274.30209 -228.04588
E(xc) -214.42025 -213.34073 -214.35497 0.75481 0.00811 -0.32763
Local -3357.45526 -4498.70761 -1821.94720 -297.82322 611.40267 539.42155
n-local -86.11584 -84.21220 -95.23116 -1.82848 -3.09366 -1.50234
augment 13.17489 12.10075 16.50024 0.24582 0.63098 0.29470
Kinetic 848.86596 821.01499 881.86404 -6.48521 4.96714 7.42214
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2165005 -2.8814513 -3.4624081 0.0595111 -0.0755646 -0.0792155
in kB -0.4294504 -0.3847163 -0.4622826 0.0079456 -0.0100890 -0.0105764
external PRESSURE = -0.4254831 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.976E+02 -.588E+02 -.819E+02 0.982E+02 0.595E+02 0.800E+02 -.646E+00 -.714E+00 0.194E+01 -.393E-03 -.946E-03 0.360E-04
-.453E+02 0.297E+02 0.774E+02 0.438E+02 -.314E+02 -.763E+02 0.156E+01 0.173E+01 -.107E+01 -.201E-03 -.953E-03 0.132E-03
-.125E+03 -.128E+03 0.166E+02 0.126E+03 0.128E+03 -.166E+02 -.672E+00 -.558E+00 -.198E-01 0.362E-03 0.262E-03 0.408E-03
0.679E+02 0.169E+03 -.790E+02 -.720E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.295E+01 -.139E-03 -.285E-03 -.190E-03
-.503E+02 -.113E+03 0.111E+02 0.514E+02 0.117E+03 -.114E+02 -.111E+01 -.425E+01 0.335E+00 -.441E-03 -.162E-02 -.177E-02
0.112E+03 -.163E+03 0.429E+00 -.115E+03 0.170E+03 -.920E+00 0.301E+01 -.641E+01 0.498E+00 -.366E-03 -.104E-03 0.764E-04
-.133E+02 0.257E+02 0.701E+02 0.134E+02 -.283E+02 -.751E+02 -.449E-01 0.259E+01 0.492E+01 -.676E-04 -.224E-03 -.125E-03
-.463E+02 -.355E+02 0.457E+02 0.494E+02 0.377E+02 -.499E+02 -.312E+01 -.221E+01 0.422E+01 0.104E-03 0.134E-03 -.186E-04
-.236E+02 -.460E+02 -.476E+02 0.238E+02 0.487E+02 0.525E+02 -.233E+00 -.275E+01 -.500E+01 0.631E-04 0.687E-04 0.208E-03
-.279E+02 0.736E+02 -.181E+02 0.310E+02 -.783E+02 0.189E+02 -.304E+01 0.476E+01 -.814E+00 -.107E-03 0.125E-03 -.109E-04
0.274E+02 0.677E+01 -.710E+02 -.293E+02 -.498E+01 0.759E+02 0.189E+01 -.179E+01 -.498E+01 -.439E-04 -.857E-04 -.227E-03
0.581E+02 0.410E+02 0.286E+02 -.626E+02 -.422E+02 -.319E+02 0.447E+01 0.118E+01 0.327E+01 0.159E-03 -.567E-04 0.810E-04
-.596E+02 0.709E+01 0.705E+00 0.645E+02 -.848E+01 -.658E+00 -.489E+01 0.139E+01 -.455E-01 -.186E-03 -.224E-03 0.914E-04
0.609E+01 -.380E+02 0.530E+02 -.676E+01 0.405E+02 -.576E+02 0.671E+00 -.256E+01 0.461E+01 -.176E-03 -.271E-03 0.531E-04
0.509E+01 -.462E+02 -.455E+02 -.566E+01 0.495E+02 0.497E+02 0.567E+00 -.329E+01 -.414E+01 0.896E-04 -.242E-03 -.121E-03
0.775E+02 -.140E+02 0.785E+01 -.832E+02 0.135E+02 -.853E+01 0.565E+01 0.472E+00 0.679E+00 -.126E-03 -.591E-04 0.450E-04
0.542E+01 -.545E+02 -.563E+02 -.446E+01 0.574E+02 0.610E+02 -.973E+00 -.292E+01 -.469E+01 -.481E-04 0.125E-03 0.353E-04
-.260E+01 -.551E+02 0.508E+02 0.469E+01 0.579E+02 -.551E+02 -.209E+01 -.283E+01 0.437E+01 -.448E-04 0.393E-05 -.104E-03
-.156E+03 0.119E+03 0.501E+02 0.182E+03 -.126E+03 -.695E+02 -.261E+02 0.765E+01 0.194E+02 -.697E-03 -.112E-02 0.334E-04
0.129E+03 0.165E+03 -.138E+02 -.151E+03 -.201E+03 0.170E+02 0.225E+02 0.357E+02 -.320E+01 0.132E-02 -.705E-03 -.257E-04
0.141E+03 0.560E+02 -.170E+02 -.158E+03 -.844E+02 0.163E+02 0.169E+02 0.284E+02 0.675E+00 -.389E-03 -.176E-02 -.444E-04
-----------------------------------------------------------------------------------------------
-.185E+02 -.587E+02 -.180E+02 -.853E-13 -.142E-12 0.284E-13 0.185E+02 0.587E+02 0.180E+02 -.133E-02 -.794E-02 -.144E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74303 10.22908 10.71490 0.001489 0.005350 0.001653
6.81384 10.95156 9.36586 0.030019 0.042819 -0.001291
7.54787 12.06161 9.53095 0.000655 -0.014129 -0.018687
5.02772 7.63433 11.27516 -0.004433 -0.002810 0.007490
24.52346 10.16481 9.69305 -0.003577 0.016975 -0.018122
3.59719 11.93641 10.49869 -0.000713 0.004346 0.007395
6.82063 10.44223 8.39272 0.007583 -0.009145 0.000319
8.14760 12.48839 8.72037 -0.018101 -0.015429 0.020607
7.58793 12.58965 10.48894 -0.001421 -0.000328 -0.010841
5.61469 6.71894 11.43083 0.000867 -0.003987 -0.005562
4.66484 7.99854 12.24956 0.005147 -0.001331 0.000839
4.16061 7.40770 10.63652 -0.005319 0.006226 -0.001849
25.60265 9.85951 9.70317 0.003491 -0.000188 0.001670
24.38824 10.70743 8.72921 0.001237 -0.007680 0.012913
24.41050 10.85965 10.55596 0.000132 -0.002198 0.000795
2.51079 11.84240 10.36827 -0.001201 0.001409 0.000672
3.79755 12.50432 11.42187 -0.007631 -0.003767 -0.000206
4.01655 12.48665 9.64033 0.002686 -0.000537 0.008563
5.87269 8.59382 10.63062 0.000736 -0.007094 -0.006103
23.78830 9.02545 9.79573 -0.000667 -0.011840 0.002762
4.13683 10.61361 10.57826 -0.010978 0.003339 -0.003018
-----------------------------------------------------------------------------------
total drift: -0.011848 -0.011749 -0.001709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7426411194 eV
energy without entropy= -111.7239202385 energy(sigma->0) = -111.73640083
d Force = 0.1749424E-04[-0.621E-06, 0.356E-04] d Energy = 0.2287380E-04-0.538E-05
d Force =-0.1651806E+00[-0.165E+00,-0.165E+00] d Ewald =-0.1651806E+00 0.129E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5924307E-04 (-0.8052864E-03)
number of electron 54.0000010 magnetization 1.7425994
augmentation part 2.3917711 magnetization 0.1785290
free energy = -0.111742700431E+03 energy without entropy= -0.111723579224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2133249E-04 (-0.1937866E-04)
number of electron 54.0000010 magnetization 1.7427227
augmentation part 2.3910598 magnetization 0.1710253
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3399
0.3399
free energy = -0.111742679098E+03 energy without entropy= -0.111724640371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2060672E-04 (-0.2337481E-05)
number of electron 54.0000010 magnetization 1.7428533
augmentation part 2.3913434 magnetization 0.1733135
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
0.6840 0.6214
free energy = -0.111742699705E+03 energy without entropy= -0.111724237076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1388929E-04 (-0.1594851E-05)
number of electron 54.0000010 magnetization 1.7427034
augmentation part 2.3921237 magnetization 0.1826753
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6095
1.0368 0.3959 0.3959
free energy = -0.111742713594E+03 energy without entropy= -0.111723108992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1540135E-04 (-0.9912120E-06)
number of electron 54.0000010 magnetization 1.7426848
augmentation part 2.3914796 magnetization 0.1750690
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8587
1.8683 0.8047 0.3809 0.3809
free energy = -0.111742698193E+03 energy without entropy= -0.111724029051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1508571E-04 (-0.2795397E-06)
number of electron 54.0000010 magnetization 1.7426806
augmentation part 2.3914509 magnetization 0.1746081
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9298
1.8989 1.3010 0.6885 0.3804 0.3804
free energy = -0.111742713279E+03 energy without entropy= -0.111724088830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 7) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2493007E-05 (-0.6989565E-07)
number of electron 54.0000010 magnetization 1.7426806
augmentation part 2.3914509 magnetization 0.1746081
free energy = -0.111742715772E+03 energy without entropy= -0.111723981084E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3504 2 -59.1233 3 -59.3970 4 -60.0104 5 -59.2703
6 -60.0896 7 -42.5346 8 -42.5446 9 -42.5480 10 -42.2573
11 -42.3240 12 -42.2313 13 -42.1683 14 -41.4821 15 -41.4772
16 -42.3530 17 -42.3631 18 -42.3416 19 -81.0706 20 -79.6976
21 -81.0938
E-fermi : -4.5654 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 -25.9361 1.00000
2 -25.4792 1.00000
3 -24.4575 1.00000
4 -19.3826 1.00000
5 -17.5395 1.00000
6 -17.1593 1.00000
7 -15.7160 1.00000
8 -14.7349 1.00000
9 -13.3695 1.00000
10 -12.2587 1.00000
11 -11.9329 1.00000
12 -11.4308 1.00000
13 -11.3482 1.00000
14 -11.1695 1.00000
15 -10.9386 1.00000
16 -10.7340 1.00000
17 -10.4026 1.00000
18 -10.3547 1.00000
19 -9.5483 1.00000
20 -9.0467 1.00000
21 -8.1882 1.00000
22 -7.8720 1.00000
23 -7.8167 1.00000
24 -7.3766 1.00000
25 -7.2642 1.00000
26 -6.4564 1.00000
27 -5.3949 1.00000
28 -4.6658 0.87123
29 -2.1074 -0.00000
30 -0.7216 -0.00000
31 -0.5918 -0.00000
32 -0.3378 -0.00000
33 -0.2349 -0.00000
34 -0.1167 -0.00000
35 -0.0797 -0.00000
36 0.1285 -0.00000
37 0.1550 -0.00000
38 0.2052 -0.00000
39 0.2576 -0.00000
40 0.2914 -0.00000
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42 0.3591 -0.00000
43 0.4198 -0.00000
44 0.4524 -0.00000
45 0.4621 -0.00000
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47 0.5417 -0.00000
48 0.5487 -0.00000
49 0.5727 -0.00000
50 0.5938 -0.00000
51 0.6178 -0.00000
52 0.6318 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8446 1.00000
2 -25.3888 1.00000
3 -23.5631 1.00000
4 -19.3412 1.00000
5 -17.5103 1.00000
6 -17.1389 1.00000
7 -15.3895 1.00000
8 -14.6639 1.00000
9 -13.2675 1.00000
10 -12.2092 1.00000
11 -11.8663 1.00000
12 -11.3763 1.00000
13 -11.3159 1.00000
14 -11.1325 1.00000
15 -10.9234 1.00000
16 -10.3508 1.00000
17 -10.2592 1.00000
18 -10.0836 1.00000
19 -9.1169 1.00000
20 -8.8623 1.00000
21 -8.0079 1.00000
22 -7.7853 1.00000
23 -7.7275 1.00000
24 -7.3315 1.00000
25 -7.1698 1.00000
26 -4.9904 1.00523
27 -4.4630 0.12354
28 -3.1548 -0.00000
29 -2.0417 -0.00000
30 -0.6182 -0.00000
31 -0.4811 -0.00000
32 -0.2711 -0.00000
33 -0.1454 -0.00000
34 -0.0606 -0.00000
35 0.0963 -0.00000
36 0.1768 -0.00000
37 0.2220 -0.00000
38 0.2882 -0.00000
39 0.3147 -0.00000
40 0.3578 -0.00000
41 0.3920 -0.00000
42 0.4116 -0.00000
43 0.4729 -0.00000
44 0.4987 -0.00000
45 0.5115 -0.00000
46 0.5552 -0.00000
47 0.5907 -0.00000
48 0.6010 -0.00000
49 0.6137 -0.00000
50 0.6442 -0.00000
51 0.6638 -0.00000
52 0.6932 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.188 -4.587 -1.685 -1.547 -1.655 0.659 0.496 0.656
-4.587 2.589 1.183 0.956 1.165 -0.419 -0.251 -0.419
-1.685 1.183 5.114 -0.456 -0.463 -1.626 0.150 0.221
-1.547 0.956 -0.456 2.597 -0.501 0.149 -0.585 0.161
-1.655 1.165 -0.463 -0.501 4.969 0.221 0.162 -1.552
0.659 -0.419 -1.626 0.149 0.221 0.544 -0.041 -0.091
0.496 -0.251 0.150 -0.585 0.162 -0.041 0.156 -0.045
0.656 -0.419 0.221 0.161 -1.552 -0.091 -0.045 0.511
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.291 0.068 0.258 0.056 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.159 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.159 0.561 0.136 -0.005 -0.050 -0.004
0.017 0.056 0.055 0.136 0.142 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1073.23883 1779.72833 185.75266 201.65313 -339.57587 -317.35146
Hartree 1718.77468 2179.83945 1042.69861 103.54615 -274.26729 -228.03569
E(xc) -214.42664 -213.34636 -214.36181 0.75482 0.00834 -0.32770
Local -3357.67421 -4498.90161 -1821.66399 -297.80378 611.29251 539.37687
n-local -86.12849 -84.22290 -95.24550 -1.83081 -3.08586 -1.51183
augment 13.17472 12.09916 16.50069 0.24621 0.62790 0.30003
Kinetic 848.91000 821.03477 881.92290 -6.47507 4.92855 7.47172
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1869654 -2.8249974 -3.4523112 0.0906542 -0.0717210 -0.0780593
in kB -0.4255070 -0.3771789 -0.4609346 0.0121037 -0.0095758 -0.0104221
external PRESSURE = -0.4212068 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.975E+02 -.588E+02 -.819E+02 0.982E+02 0.595E+02 0.800E+02 -.640E+00 -.714E+00 0.193E+01 0.654E-04 -.391E-03 0.228E-04
-.452E+02 0.298E+02 0.773E+02 0.436E+02 -.315E+02 -.763E+02 0.155E+01 0.170E+01 -.107E+01 0.206E-03 -.121E-03 0.169E-03
-.125E+03 -.128E+03 0.166E+02 0.126E+03 0.128E+03 -.165E+02 -.668E+00 -.544E+00 -.170E-01 -.215E-03 -.564E-03 -.210E-04
0.678E+02 0.169E+03 -.790E+02 -.720E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.295E+01 -.881E-04 -.267E-03 0.285E-05
-.503E+02 -.113E+03 0.111E+02 0.514E+02 0.117E+03 -.115E+02 -.110E+01 -.425E+01 0.346E+00 -.357E-03 -.495E-03 0.109E-02
0.112E+03 -.163E+03 0.357E+00 -.115E+03 0.170E+03 -.846E+00 0.301E+01 -.641E+01 0.495E+00 -.147E-03 0.106E-03 0.198E-03
-.133E+02 0.258E+02 0.701E+02 0.134E+02 -.284E+02 -.750E+02 -.455E-01 0.259E+01 0.491E+01 0.157E-05 0.625E-05 0.108E-03
-.464E+02 -.355E+02 0.457E+02 0.495E+02 0.377E+02 -.499E+02 -.313E+01 -.221E+01 0.423E+01 -.569E-04 -.562E-04 0.584E-04
-.236E+02 -.460E+02 -.475E+02 0.238E+02 0.488E+02 0.525E+02 -.231E+00 -.276E+01 -.499E+01 -.263E-04 -.105E-03 -.859E-05
-.279E+02 0.736E+02 -.181E+02 0.310E+02 -.784E+02 0.189E+02 -.304E+01 0.477E+01 -.811E+00 -.507E-04 0.568E-04 0.131E-04
0.274E+02 0.677E+01 -.710E+02 -.293E+02 -.498E+01 0.760E+02 0.189E+01 -.179E+01 -.499E+01 -.311E-04 -.579E-04 -.104E-03
0.581E+02 0.410E+02 0.286E+02 -.626E+02 -.422E+02 -.319E+02 0.447E+01 0.118E+01 0.327E+01 0.945E-04 -.594E-04 0.587E-04
-.596E+02 0.707E+01 0.692E+00 0.645E+02 -.846E+01 -.643E+00 -.489E+01 0.139E+01 -.473E-01 -.215E-04 -.878E-04 -.185E-04
0.611E+01 -.380E+02 0.530E+02 -.678E+01 0.405E+02 -.576E+02 0.673E+00 -.256E+01 0.461E+01 0.483E-04 -.559E-04 0.791E-04
0.510E+01 -.462E+02 -.455E+02 -.566E+01 0.495E+02 0.497E+02 0.567E+00 -.329E+01 -.414E+01 -.126E-03 -.264E-04 0.106E-03
0.775E+02 -.140E+02 0.786E+01 -.832E+02 0.135E+02 -.854E+01 0.565E+01 0.472E+00 0.680E+00 0.293E-04 -.255E-04 0.672E-04
0.543E+01 -.544E+02 -.564E+02 -.447E+01 0.573E+02 0.611E+02 -.971E+00 -.292E+01 -.469E+01 -.170E-04 0.199E-04 -.420E-04
-.262E+01 -.551E+02 0.508E+02 0.472E+01 0.579E+02 -.551E+02 -.210E+01 -.283E+01 0.437E+01 -.245E-04 -.317E-04 0.242E-04
-.156E+03 0.119E+03 0.500E+02 0.182E+03 -.126E+03 -.694E+02 -.261E+02 0.765E+01 0.194E+02 -.377E-03 -.949E-03 0.200E-03
0.128E+03 0.165E+03 -.138E+02 -.151E+03 -.201E+03 0.170E+02 0.225E+02 0.357E+02 -.321E+01 0.134E-03 -.508E-03 0.165E-03
0.141E+03 0.561E+02 -.169E+02 -.158E+03 -.845E+02 0.162E+02 0.170E+02 0.284E+02 0.703E+00 -.280E-03 -.376E-03 0.312E-03
-----------------------------------------------------------------------------------------------
-.185E+02 -.587E+02 -.180E+02 0.568E-13 -.171E-12 0.107E-13 0.185E+02 0.587E+02 0.180E+02 -.124E-02 -.399E-02 0.248E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74256 10.22918 10.71479 0.008212 0.008390 -0.001293
6.81430 10.95212 9.36592 -0.002837 -0.010306 -0.008997
7.54799 12.06128 9.53075 0.021801 0.025716 -0.009211
5.02772 7.63427 11.27517 -0.001162 0.001026 0.002423
24.52348 10.16457 9.69280 -0.003227 0.025172 -0.010885
3.59697 11.93658 10.49893 -0.006039 0.002229 0.006872
6.82124 10.44151 8.39308 0.008094 -0.002765 0.007840
8.14779 12.48785 8.72046 -0.012092 -0.012664 0.013239
7.58776 12.59018 10.48823 -0.001807 -0.000447 -0.008244
5.61454 6.71883 11.43019 0.002649 -0.007030 -0.005163
4.66541 7.99825 12.24963 0.002797 0.000073 0.006168
4.16052 7.40834 10.63662 -0.008786 0.004309 -0.002954
25.60265 9.85971 9.70330 0.007429 -0.001135 0.001782
24.38807 10.70730 8.72928 0.000501 -0.005278 0.007705
24.41044 10.85943 10.55593 0.001120 -0.004153 -0.002039
2.51054 11.84267 10.36825 0.000860 0.002382 0.000249
3.79708 12.50397 11.42238 -0.006476 -0.002875 0.002684
4.01664 12.48715 9.64106 0.002857 0.001776 0.006002
5.87269 8.59391 10.63067 0.000724 -0.005461 -0.006640
23.78870 9.02528 9.79584 -0.005432 -0.019273 0.002602
4.13642 10.61372 10.57771 -0.009187 0.000315 -0.002140
-----------------------------------------------------------------------------------
total drift: -0.012208 -0.013286 0.000228
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7427157718 eV
energy without entropy= -111.7239810842 energy(sigma->0) = -111.73647088
d Force = 0.7173413E-04[ 0.350E-04, 0.108E-03] d Energy = 0.7465244E-04-0.292E-05
d Force =-0.9522825E-01[-0.951E-01,-0.954E-01] d Ewald =-0.9522822E-01-0.298E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000075 1 .order -0.000072 -0.000108 -0.000035
(g-gl).g = 0.257E-03 g.g = 0.303E-03 gl.gl = 0.321E-03
g(Force) = 0.303E-03 g(Stress)= 0.000E+00 ortho =-0.236E-05
gamma = 0.79980
trial = 0.35973
opt step = 0.53157 (harmonic = 0.53157) maximal distance =0.00108274
next E = -111.742721 (d E = -0.00008)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1108540E-04 (-0.1836835E-03)
number of electron 54.0000011 magnetization 1.7425046
augmentation part 2.3917349 magnetization 0.1769271
free energy = -0.111742724364E+03 energy without entropy= -0.111723804665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.7277112E-05 (-0.4410696E-05)
number of electron 54.0000011 magnetization 1.7425046
augmentation part 2.3917349 magnetization 0.1769271
free energy = -0.111742717087E+03 energy without entropy= -0.111724386245E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3518 2 -59.1250 3 -59.3976 4 -60.0112 5 -59.2692
6 -60.0903 7 -42.5333 8 -42.5458 9 -42.5475 10 -42.2584
11 -42.3254 12 -42.2323 13 -42.1678 14 -41.4819 15 -41.4755
16 -42.3533 17 -42.3645 18 -42.3420 19 -81.0712 20 -79.6940
21 -81.0950
E-fermi : -4.5651 XC(G=0): -0.2834 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9369 1.00000
2 -25.4800 1.00000
3 -24.4556 1.00000
4 -19.3860 1.00000
5 -17.5404 1.00000
6 -17.1602 1.00000
7 -15.7146 1.00000
8 -14.7347 1.00000
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14 -11.1705 1.00000
15 -10.9395 1.00000
16 -10.7327 1.00000
17 -10.4049 1.00000
18 -10.3538 1.00000
19 -9.5462 1.00000
20 -9.0463 1.00000
21 -8.1887 1.00000
22 -7.8728 1.00000
23 -7.8174 1.00000
24 -7.3785 1.00000
25 -7.2650 1.00000
26 -6.4529 1.00000
27 -5.3924 1.00000
28 -4.6660 0.87272
29 -2.1059 -0.00000
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47 0.5478 -0.00000
48 0.5528 -0.00000
49 0.5736 -0.00000
50 0.6002 -0.00000
51 0.6264 -0.00000
52 0.6355 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8454 1.00000
2 -25.3898 1.00000
3 -23.5625 1.00000
4 -19.3446 1.00000
5 -17.5112 1.00000
6 -17.1398 1.00000
7 -15.3883 1.00000
8 -14.6637 1.00000
9 -13.2683 1.00000
10 -12.2100 1.00000
11 -11.8673 1.00000
12 -11.3776 1.00000
13 -11.3169 1.00000
14 -11.1335 1.00000
15 -10.9243 1.00000
16 -10.3531 1.00000
17 -10.2582 1.00000
18 -10.0831 1.00000
19 -9.1152 1.00000
20 -8.8619 1.00000
21 -8.0088 1.00000
22 -7.7862 1.00000
23 -7.7281 1.00000
24 -7.3333 1.00000
25 -7.1707 1.00000
26 -4.9880 1.00542
27 -4.4621 0.12186
28 -3.1560 -0.00000
29 -2.0401 -0.00000
30 -0.6156 -0.00000
31 -0.4789 -0.00000
32 -0.2683 -0.00000
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39 0.3115 -0.00000
40 0.3458 -0.00000
41 0.3939 -0.00000
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44 0.4963 -0.00000
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48 0.5942 -0.00000
49 0.6070 -0.00000
50 0.6367 -0.00000
51 0.6554 -0.00000
52 0.6870 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
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-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.182 -4.584 -1.687 -1.545 -1.654 0.660 0.495 0.656
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-1.687 1.184 5.113 -0.456 -0.463 -1.626 0.150 0.221
-1.545 0.955 -0.456 2.594 -0.499 0.149 -0.584 0.161
-1.654 1.164 -0.463 -0.499 4.966 0.221 0.161 -1.551
0.660 -0.419 -1.626 0.149 0.221 0.544 -0.041 -0.091
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0.656 -0.418 0.221 0.161 -1.551 -0.091 -0.045 0.510
total augmentation occupancy for first ion, spin component: 2
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-0.356 0.290 0.068 0.257 0.056 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.159 0.055 -0.043 -0.002 -0.004
-0.049 0.257 0.159 0.560 0.136 -0.005 -0.050 -0.003
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1073.29687 1779.83422 185.63413 201.66068 -339.52203 -317.35604
Hartree 1718.77134 2179.91182 1042.73045 103.53969 -274.24635 -228.04050
E(xc) -214.42898 -213.34858 -214.36508 0.75456 0.00831 -0.32791
Local -3357.71234 -4499.06321 -1821.63416 -297.80946 611.21921 539.37430
n-local -86.11863 -84.21734 -95.24301 -1.83597 -3.08189 -1.51016
augment 13.16910 12.09496 16.49816 0.24793 0.62717 0.30123
Kinetic 848.89787 821.02963 881.96374 -6.45705 4.92227 7.48548
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1806265 -2.8143564 -3.4716261 0.1003794 -0.0733146 -0.0736005
in kB -0.4246606 -0.3757582 -0.4635134 0.0134021 -0.0097886 -0.0098268
external PRESSURE = -0.4213107 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.975E+02 -.588E+02 -.818E+02 0.982E+02 0.595E+02 0.799E+02 -.646E+00 -.722E+00 0.189E+01 -.390E-02 -.379E-02 -.607E-02
-.451E+02 0.298E+02 0.773E+02 0.436E+02 -.316E+02 -.763E+02 0.155E+01 0.169E+01 -.107E+01 -.127E-02 -.263E-02 -.120E-01
-.125E+03 -.128E+03 0.165E+02 0.126E+03 0.128E+03 -.165E+02 -.667E+00 -.539E+00 -.166E-01 0.741E-02 0.128E-01 -.215E-02
0.678E+02 0.169E+03 -.790E+02 -.720E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.296E+01 -.420E-02 -.925E-02 0.118E-02
-.502E+02 -.113E+03 0.112E+02 0.514E+02 0.117E+03 -.115E+02 -.110E+01 -.424E+01 0.351E+00 -.138E-01 -.255E-01 0.409E-02
0.112E+03 -.163E+03 0.326E+00 -.115E+03 0.170E+03 -.810E+00 0.301E+01 -.641E+01 0.494E+00 -.801E-02 0.602E-02 -.433E-02
-.134E+02 0.258E+02 0.701E+02 0.134E+02 -.284E+02 -.750E+02 -.456E-01 0.260E+01 0.491E+01 -.414E-03 -.722E-03 -.306E-02
-.464E+02 -.355E+02 0.457E+02 0.495E+02 0.377E+02 -.499E+02 -.313E+01 -.221E+01 0.423E+01 0.131E-02 0.210E-02 -.144E-02
-.236E+02 -.461E+02 -.475E+02 0.238E+02 0.488E+02 0.525E+02 -.231E+00 -.276E+01 -.499E+01 0.161E-02 0.236E-02 0.460E-03
-.279E+02 0.736E+02 -.180E+02 0.310E+02 -.784E+02 0.189E+02 -.304E+01 0.477E+01 -.810E+00 -.620E-04 -.182E-02 0.564E-03
0.274E+02 0.677E+01 -.710E+02 -.293E+02 -.499E+01 0.760E+02 0.189E+01 -.179E+01 -.499E+01 -.166E-02 -.165E-02 0.110E-02
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0.775E+02 -.140E+02 0.786E+01 -.832E+02 0.135E+02 -.854E+01 0.565E+01 0.471E+00 0.681E+00 -.171E-02 0.328E-03 -.568E-03
0.544E+01 -.544E+02 -.564E+02 -.448E+01 0.573E+02 0.611E+02 -.971E+00 -.292E+01 -.469E+01 -.131E-02 0.193E-02 0.731E-04
-.263E+01 -.551E+02 0.507E+02 0.473E+01 0.579E+02 -.551E+02 -.210E+01 -.284E+01 0.437E+01 -.116E-02 0.997E-03 -.152E-02
-.156E+03 0.119E+03 0.500E+02 0.182E+03 -.126E+03 -.694E+02 -.261E+02 0.765E+01 0.194E+02 -.175E-02 -.205E-01 -.102E-01
0.129E+03 0.165E+03 -.138E+02 -.151E+03 -.201E+03 0.170E+02 0.225E+02 0.357E+02 -.322E+01 -.935E-02 0.691E-02 -.191E-02
0.141E+03 0.561E+02 -.168E+02 -.158E+03 -.845E+02 0.161E+02 0.170E+02 0.284E+02 0.712E+00 -.144E-01 -.337E-02 0.293E-04
-----------------------------------------------------------------------------------------------
-.185E+02 -.586E+02 -.179E+02 -.284E-13 -.171E-12 0.391E-13 0.185E+02 0.587E+02 0.180E+02 -.609E-01 -.471E-01 -.352E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74233 10.22923 10.71473 0.013287 0.011936 0.000901
6.81451 10.95239 9.36594 -0.018301 -0.035369 -0.013212
7.54805 12.06113 9.53065 0.031015 0.043159 -0.005151
5.02771 7.63424 11.27517 0.000594 0.003526 -0.000598
24.52348 10.16446 9.69268 -0.004750 0.032953 -0.006153
3.59687 11.93666 10.49905 -0.008014 0.001167 0.005667
6.82154 10.44116 8.39324 0.008569 0.001269 0.011612
8.14788 12.48759 8.72050 -0.009782 -0.011887 0.010482
7.58768 12.59043 10.48789 -0.002227 -0.001007 -0.007481
5.61447 6.71877 11.42988 0.003380 -0.008065 -0.004927
4.66569 7.99812 12.24967 0.001627 0.000937 0.008334
4.16048 7.40865 10.63666 -0.010074 0.003331 -0.003343
25.60266 9.85980 9.70336 0.010078 -0.002556 0.001391
24.38800 10.70723 8.72932 0.000804 -0.004035 0.004119
24.41041 10.85932 10.55591 0.001959 -0.004571 -0.003082
2.51041 11.84280 10.36824 0.001982 0.002904 0.000006
3.79685 12.50380 11.42262 -0.005703 -0.002452 0.003711
4.01668 12.48739 9.64141 0.002813 0.002819 0.004570
5.87269 8.59396 10.63070 0.000444 -0.006225 -0.008146
23.78890 9.02520 9.79590 -0.008674 -0.027016 0.002125
4.13622 10.61378 10.57745 -0.009027 -0.000819 -0.000825
-----------------------------------------------------------------------------------
total drift: -0.012077 -0.015687 0.002866
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7427170871 eV
energy without entropy= -111.7243862447 energy(sigma->0) = -111.73660681
d Force = 0.7521949E-05[-0.170E-05, 0.167E-04] d Energy = 0.1315282E-05 0.621E-05
d Force =-0.4540269E-01[-0.454E-01,-0.454E-01] d Ewald =-0.4540268E-01-0.325E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4870585E-04 (-0.4591044E-03)
number of electron 54.0000011 magnetization 1.7428241
augmentation part 2.3913293 magnetization 0.1721447
free energy = -0.111742773070E+03 energy without entropy= -0.111724439680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2100303E-05 (-0.1668253E-04)
number of electron 54.0000011 magnetization 1.7426506
augmentation part 2.3923130 magnetization 0.1831911
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2633
0.2633
free energy = -0.111742770970E+03 energy without entropy= -0.111722946711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4581939E-05 (-0.3009030E-05)
number of electron 54.0000011 magnetization 1.7426506
augmentation part 2.3923130 magnetization 0.1831911
free energy = -0.111742766388E+03 energy without entropy= -0.111723655590E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3502 2 -59.1232 3 -59.3958 4 -60.0102 5 -59.2700
6 -60.0900 7 -42.5342 8 -42.5523 9 -42.5490 10 -42.2580
11 -42.3257 12 -42.2319 13 -42.1676 14 -41.4863 15 -41.4775
16 -42.3538 17 -42.3656 18 -42.3414 19 -81.0693 20 -79.6989
21 -81.0932
E-fermi : -4.5656 XC(G=0): -0.2831 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9351 1.00000
2 -25.4786 1.00000
3 -24.4565 1.00000
4 -19.3843 1.00000
5 -17.5394 1.00000
6 -17.1594 1.00000
7 -15.7175 1.00000
8 -14.7361 1.00000
9 -13.3694 1.00000
10 -12.2583 1.00000
11 -11.9340 1.00000
12 -11.4313 1.00000
13 -11.3491 1.00000
14 -11.1701 1.00000
15 -10.9391 1.00000
16 -10.7337 1.00000
17 -10.4040 1.00000
18 -10.3562 1.00000
19 -9.5485 1.00000
20 -9.0471 1.00000
21 -8.1879 1.00000
22 -7.8715 1.00000
23 -7.8164 1.00000
24 -7.3769 1.00000
25 -7.2638 1.00000
26 -6.4572 1.00000
27 -5.3964 1.00000
28 -4.6654 0.86955
29 -2.1060 -0.00000
30 -0.7212 -0.00000
31 -0.5915 -0.00000
32 -0.3371 -0.00000
33 -0.2343 -0.00000
34 -0.1149 -0.00000
35 -0.0802 -0.00000
36 0.1246 -0.00000
37 0.1545 -0.00000
38 0.2041 -0.00000
39 0.2566 -0.00000
40 0.2915 -0.00000
41 0.3203 -0.00000
42 0.3575 -0.00000
43 0.4207 -0.00000
44 0.4546 -0.00000
45 0.4672 -0.00000
46 0.5085 -0.00000
47 0.5446 -0.00000
48 0.5498 -0.00000
49 0.5753 -0.00000
50 0.5908 -0.00000
51 0.6159 -0.00000
52 0.6319 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8435 1.00000
2 -25.3882 1.00000
3 -23.5619 1.00000
4 -19.3429 1.00000
5 -17.5102 1.00000
6 -17.1390 1.00000
7 -15.3910 1.00000
8 -14.6651 1.00000
9 -13.2674 1.00000
10 -12.2088 1.00000
11 -11.8675 1.00000
12 -11.3771 1.00000
13 -11.3166 1.00000
14 -11.1330 1.00000
15 -10.9239 1.00000
16 -10.3521 1.00000
17 -10.2606 1.00000
18 -10.0834 1.00000
19 -9.1171 1.00000
20 -8.8623 1.00000
21 -8.0079 1.00000
22 -7.7847 1.00000
23 -7.7270 1.00000
24 -7.3317 1.00000
25 -7.1694 1.00000
26 -4.9913 1.00516
27 -4.4639 0.12529
28 -3.1546 -0.00000
29 -2.0403 -0.00000
30 -0.6193 -0.00000
31 -0.4824 -0.00000
32 -0.2741 -0.00000
33 -0.1478 -0.00000
34 -0.0630 -0.00000
35 0.0937 -0.00000
36 0.1779 -0.00000
37 0.2180 -0.00000
38 0.2858 -0.00000
39 0.3120 -0.00000
40 0.3592 -0.00000
41 0.3892 -0.00000
42 0.4080 -0.00000
43 0.4703 -0.00000
44 0.4973 -0.00000
45 0.5079 -0.00000
46 0.5516 -0.00000
47 0.5882 -0.00000
48 0.5974 -0.00000
49 0.6086 -0.00000
50 0.6452 -0.00000
51 0.6601 -0.00000
52 0.6938 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.181 -4.583 -1.684 -1.545 -1.653 0.659 0.495 0.656
-4.583 2.586 1.182 0.954 1.164 -0.419 -0.251 -0.418
-1.684 1.182 5.110 -0.456 -0.463 -1.625 0.150 0.221
-1.545 0.954 -0.456 2.593 -0.500 0.149 -0.584 0.161
-1.653 1.164 -0.463 -0.500 4.967 0.221 0.162 -1.551
0.659 -0.419 -1.625 0.149 0.221 0.543 -0.041 -0.091
0.495 -0.251 0.150 -0.584 0.162 -0.041 0.156 -0.045
0.656 -0.418 0.221 0.161 -1.551 -0.091 -0.045 0.510
total augmentation occupancy for first ion, spin component: 2
0.564 -0.356 0.015 -0.048 0.018 -0.012 -0.018 -0.010
-0.356 0.290 0.068 0.256 0.055 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.159 0.055 -0.043 -0.002 -0.004
-0.048 0.256 0.159 0.559 0.135 -0.006 -0.050 -0.003
0.018 0.055 0.055 0.135 0.142 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1073.22042 1779.78120 185.60287 201.55824 -339.42803 -317.43038
Hartree 1718.85381 2179.75674 1042.50805 103.52373 -274.20509 -228.04245
E(xc) -214.42942 -213.34830 -214.36469 0.75434 0.00884 -0.32767
Local -3357.75288 -4498.84806 -1821.27035 -297.67754 611.12742 539.40705
n-local -86.15605 -84.24870 -95.27752 -1.82628 -3.07835 -1.52458
augment 13.17830 12.10060 16.50208 0.24467 0.62429 0.30616
Kinetic 848.97337 821.06606 881.95897 -6.47812 4.87918 7.52436
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1683047 -2.7963228 -3.3964403 0.0990434 -0.0717403 -0.0875092
in kB -0.4230155 -0.3733504 -0.4534750 0.0132238 -0.0095784 -0.0116838
external PRESSURE = -0.4166136 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.975E+02 -.588E+02 -.819E+02 0.981E+02 0.595E+02 0.799E+02 -.634E+00 -.708E+00 0.193E+01 0.703E-03 0.201E-02 0.624E-02
-.451E+02 0.298E+02 0.773E+02 0.435E+02 -.315E+02 -.762E+02 0.154E+01 0.169E+01 -.106E+01 -.110E-01 -.328E-02 0.147E-01
-.125E+03 -.128E+03 0.165E+02 0.126E+03 0.128E+03 -.165E+02 -.676E+00 -.545E+00 -.145E-01 -.119E-01 -.806E-02 0.112E-01
0.678E+02 0.169E+03 -.790E+02 -.719E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.296E+01 0.550E-02 0.104E-01 -.118E-02
-.502E+02 -.113E+03 0.112E+02 0.513E+02 0.117E+03 -.115E+02 -.110E+01 -.425E+01 0.359E+00 0.140E-01 0.260E-01 0.463E-02
0.112E+03 -.163E+03 0.268E+00 -.115E+03 0.170E+03 -.754E+00 0.301E+01 -.641E+01 0.491E+00 0.134E-01 -.100E-01 -.101E-02
-.134E+02 0.258E+02 0.701E+02 0.134E+02 -.284E+02 -.750E+02 -.474E-01 0.260E+01 0.491E+01 -.183E-02 0.630E-03 0.215E-02
-.464E+02 -.355E+02 0.457E+02 0.495E+02 0.377E+02 -.500E+02 -.313E+01 -.221E+01 0.424E+01 -.755E-03 0.414E-03 -.978E-06
-.235E+02 -.461E+02 -.475E+02 0.238E+02 0.488E+02 0.525E+02 -.228E+00 -.276E+01 -.499E+01 -.181E-02 -.253E-02 0.198E-02
-.279E+02 0.736E+02 -.180E+02 0.310E+02 -.784E+02 0.188E+02 -.304E+01 0.477E+01 -.807E+00 0.355E-03 0.195E-02 0.387E-03
0.274E+02 0.677E+01 -.710E+02 -.293E+02 -.499E+01 0.760E+02 0.189E+01 -.179E+01 -.499E+01 0.799E-03 0.224E-02 -.104E-02
0.582E+02 0.410E+02 0.286E+02 -.627E+02 -.421E+02 -.319E+02 0.447E+01 0.117E+01 0.327E+01 0.143E-02 0.991E-03 0.280E-03
-.596E+02 0.705E+01 0.674E+00 0.645E+02 -.845E+01 -.623E+00 -.489E+01 0.139E+01 -.499E-01 0.479E-02 0.196E-02 -.111E-03
0.612E+01 -.380E+02 0.530E+02 -.680E+01 0.406E+02 -.576E+02 0.674E+00 -.256E+01 0.462E+01 0.142E-02 0.437E-02 -.311E-02
0.510E+01 -.462E+02 -.455E+02 -.567E+01 0.495E+02 0.497E+02 0.567E+00 -.329E+01 -.414E+01 0.896E-03 0.453E-02 0.291E-02
0.775E+02 -.140E+02 0.787E+01 -.832E+02 0.135E+02 -.855E+01 0.565E+01 0.471E+00 0.682E+00 0.186E-02 -.143E-02 -.199E-03
0.544E+01 -.544E+02 -.564E+02 -.448E+01 0.573E+02 0.611E+02 -.971E+00 -.292E+01 -.469E+01 0.321E-02 -.128E-02 -.201E-03
-.266E+01 -.551E+02 0.507E+02 0.475E+01 0.580E+02 -.551E+02 -.210E+01 -.284E+01 0.437E+01 0.188E-02 -.219E-02 -.668E-05
-.156E+03 0.119E+03 0.500E+02 0.182E+03 -.126E+03 -.694E+02 -.261E+02 0.765E+01 0.194E+02 0.231E-03 0.224E-01 0.878E-02
0.128E+03 0.165E+03 -.138E+02 -.151E+03 -.201E+03 0.171E+02 0.225E+02 0.357E+02 -.323E+01 -.150E-01 0.142E-01 -.273E-02
0.141E+03 0.562E+02 -.167E+02 -.158E+03 -.845E+02 0.159E+02 0.170E+02 0.284E+02 0.737E+00 0.401E-01 -.806E-02 0.274E-01
-----------------------------------------------------------------------------------------------
-.185E+02 -.587E+02 -.181E+02 -.142E-12 -.426E-13 0.711E-14 0.185E+02 0.587E+02 0.180E+02 0.483E-01 0.553E-01 0.711E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74213 10.22940 10.71467 0.009013 0.004696 -0.008415
6.81467 10.95246 9.36586 -0.013918 -0.028705 -0.004907
7.54841 12.06128 9.53046 0.013810 0.026153 0.001748
5.02772 7.63422 11.27517 0.001036 0.002989 -0.003420
24.52345 10.16458 9.69245 -0.000444 0.010677 0.000838
3.59666 11.93678 10.49927 -0.008197 0.001877 0.004407
6.82203 10.44068 8.39359 0.008138 -0.000589 0.008079
8.14793 12.48712 8.72065 0.002450 -0.003401 -0.004463
7.58754 12.59078 10.48734 -0.001225 0.003099 -0.000975
5.61440 6.71862 11.42940 0.002719 -0.008310 -0.004654
4.66610 7.99793 12.24980 0.000425 0.000986 0.010578
4.16033 7.40912 10.63670 -0.010946 0.002431 -0.002338
25.60275 9.85992 9.70346 0.005184 0.000524 0.001731
24.38789 10.70710 8.72940 -0.002371 0.000002 -0.001107
24.41038 10.85913 10.55586 0.000252 -0.003855 -0.003820
2.51025 11.84301 10.36822 0.000753 0.003447 -0.000157
3.79648 12.50353 11.42300 -0.005746 -0.001623 0.006252
4.01677 12.48776 9.64195 0.001835 0.003988 0.004503
5.87269 8.59397 10.63066 0.002041 0.001095 -0.005899
23.78910 9.02485 9.79600 -0.000270 -0.011179 0.001112
4.13586 10.61385 10.57706 -0.004541 -0.004302 0.000907
-----------------------------------------------------------------------------------
total drift: -0.008026 -0.014106 -0.001280
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7427663878 eV
energy without entropy= -111.7236555900 energy(sigma->0) = -111.73639612
d Force = 0.5696774E-04[ 0.424E-04, 0.715E-04] d Energy = 0.4930072E-04 0.767E-05
d Force = 0.1607382E+00[ 0.161E+00, 0.161E+00] d Ewald = 0.1607382E+00-0.337E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000049 1 .order -0.000057 -0.000071 -0.000042
(g-gl).g = 0.409E-03 g.g = 0.404E-03 gl.gl = 0.303E-03
g(Force) = 0.404E-03 g(Stress)= 0.000E+00 ortho =-0.989E-05
gamma = 1.34953
trial = 0.18284
opt step = 0.44990 (harmonic = 0.44990) maximal distance =0.00133586
next E = -111.742805 (d E = -0.00009)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2336332E-04 (-0.9668250E-03)
number of electron 54.0000011 magnetization 1.7431342
augmentation part 2.3909364 magnetization 0.1679357
free energy = -0.111742794333E+03 energy without entropy= -0.111724993071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6506637E-04 (-0.4494781E-04)
number of electron 54.0000011 magnetization 1.7428112
augmentation part 2.3928575 magnetization 0.1891921
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2888
0.2888
free energy = -0.111742729267E+03 energy without entropy= -0.111722006610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4195495E-05 (-0.1124669E-04)
number of electron 54.0000011 magnetization 1.7426194
augmentation part 2.3920188 magnetization 0.1816339
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4921
0.4921 0.4921
free energy = -0.111742733462E+03 energy without entropy= -0.111723192329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3631958E-04 (-0.4903193E-05)
number of electron 54.0000011 magnetization 1.7427798
augmentation part 2.3909909 magnetization 0.1694049
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5506
0.8240 0.4140 0.4140
free energy = -0.111742769782E+03 energy without entropy= -0.111724735856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1086204E-04 (-0.2097478E-05)
number of electron 54.0000011 magnetization 1.7427261
augmentation part 2.3917038 magnetization 0.1777388
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9338
1.8860 1.0886 0.3803 0.3803
free energy = -0.111742780644E+03 energy without entropy= -0.111723704759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.8499633E-06 (-0.3547455E-05)
number of electron 54.0000011 magnetization 1.7427261
augmentation part 2.3917038 magnetization 0.1777388
free energy = -0.111742779794E+03 energy without entropy= -0.111723862492E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3513 2 -59.1231 3 -59.3939 4 -60.0098 5 -59.2694
6 -60.0887 7 -42.5348 8 -42.5588 9 -42.5521 10 -42.2580
11 -42.3267 12 -42.2315 13 -42.1660 14 -41.4840 15 -41.4872
16 -42.3532 17 -42.3655 18 -42.3415 19 -81.0685 20 -79.6982
21 -81.0925
E-fermi : -4.5656 XC(G=0): -0.2802 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9338 1.00000
2 -25.4777 1.00000
3 -24.4522 1.00000
4 -19.3834 1.00000
5 -17.5387 1.00000
6 -17.1588 1.00000
7 -15.7193 1.00000
8 -14.7383 1.00000
9 -13.3689 1.00000
10 -12.2574 1.00000
11 -11.9347 1.00000
12 -11.4308 1.00000
13 -11.3491 1.00000
14 -11.1698 1.00000
15 -10.9389 1.00000
16 -10.7320 1.00000
17 -10.4036 1.00000
18 -10.3574 1.00000
19 -9.5469 1.00000
20 -9.0487 1.00000
21 -8.1877 1.00000
22 -7.8706 1.00000
23 -7.8157 1.00000
24 -7.3758 1.00000
25 -7.2630 1.00000
26 -6.4577 1.00000
27 -5.3971 1.00000
28 -4.6658 0.87068
29 -2.1069 -0.00000
30 -0.7189 -0.00000
31 -0.5889 -0.00000
32 -0.3343 -0.00000
33 -0.2334 -0.00000
34 -0.1139 -0.00000
35 -0.0763 -0.00000
36 0.1356 -0.00000
37 0.1624 -0.00000
38 0.2119 -0.00000
39 0.2651 -0.00000
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42 0.3672 -0.00000
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44 0.4681 -0.00000
45 0.4749 -0.00000
46 0.5172 -0.00000
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48 0.5667 -0.00000
49 0.5934 -0.00000
50 0.6007 -0.00000
51 0.6288 -0.00000
52 0.6403 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8423 1.00000
2 -25.3873 1.00000
3 -23.5574 1.00000
4 -19.3420 1.00000
5 -17.5094 1.00000
6 -17.1384 1.00000
7 -15.3930 1.00000
8 -14.6672 1.00000
9 -13.2668 1.00000
10 -12.2079 1.00000
11 -11.8685 1.00000
12 -11.3768 1.00000
13 -11.3164 1.00000
14 -11.1328 1.00000
15 -10.9236 1.00000
16 -10.3519 1.00000
17 -10.2621 1.00000
18 -10.0821 1.00000
19 -9.1156 1.00000
20 -8.8636 1.00000
21 -8.0077 1.00000
22 -7.7835 1.00000
23 -7.7264 1.00000
24 -7.3306 1.00000
25 -7.1686 1.00000
26 -4.9921 1.00510
27 -4.4635 0.12423
28 -3.1556 -0.00000
29 -2.0412 -0.00000
30 -0.6201 -0.00000
31 -0.4828 -0.00000
32 -0.2759 -0.00000
33 -0.1476 -0.00000
34 -0.0632 -0.00000
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36 0.1681 -0.00000
37 0.2094 -0.00000
38 0.2797 -0.00000
39 0.3016 -0.00000
40 0.3512 -0.00000
41 0.3837 -0.00000
42 0.3979 -0.00000
43 0.4663 -0.00000
44 0.4953 -0.00000
45 0.5052 -0.00000
46 0.5432 -0.00000
47 0.5744 -0.00000
48 0.5861 -0.00000
49 0.5978 -0.00000
50 0.6406 -0.00000
51 0.6455 -0.00000
52 0.6871 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.174 -4.579 -1.683 -1.545 -1.651 0.659 0.495 0.655
-4.579 2.584 1.181 0.955 1.163 -0.418 -0.251 -0.418
-1.683 1.181 5.106 -0.456 -0.462 -1.623 0.150 0.221
-1.545 0.955 -0.456 2.592 -0.498 0.149 -0.584 0.160
-1.651 1.163 -0.462 -0.498 4.964 0.220 0.161 -1.550
0.659 -0.418 -1.623 0.149 0.220 0.543 -0.041 -0.091
0.495 -0.251 0.150 -0.584 0.161 -0.041 0.156 -0.045
0.655 -0.418 0.221 0.160 -1.550 -0.091 -0.045 0.510
total augmentation occupancy for first ion, spin component: 2
0.563 -0.356 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.356 0.290 0.068 0.257 0.056 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.159 0.055 -0.043 -0.002 -0.004
-0.049 0.257 0.159 0.561 0.135 -0.005 -0.050 -0.004
0.017 0.056 0.055 0.135 0.142 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1073.10879 1779.70329 185.55735 201.40854 -339.29065 -317.53884
Hartree 1718.78182 2179.73776 1042.42215 103.49116 -274.20791 -227.98583
E(xc) -214.43154 -213.34984 -214.36696 0.75378 0.00770 -0.32601
Local -3357.58264 -4498.74967 -1821.13700 -297.53605 611.09822 539.28271
n-local -86.15103 -84.24392 -95.28155 -1.82873 -3.04966 -1.56527
augment 13.17464 12.09589 16.50114 0.24756 0.61182 0.32745
Kinetic 848.96397 821.03427 881.99379 -6.44359 4.75468 7.70508
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1918492 -2.8280683 -3.3669324 0.0926656 -0.0757926 -0.1006959
in kB -0.4261590 -0.3775889 -0.4495352 0.0123722 -0.0101194 -0.0134444
external PRESSURE = -0.4177611 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.974E+02 -.588E+02 -.819E+02 0.981E+02 0.595E+02 0.799E+02 -.644E+00 -.721E+00 0.191E+01 0.548E-03 0.366E-03 0.197E-02
-.451E+02 0.298E+02 0.772E+02 0.435E+02 -.315E+02 -.762E+02 0.155E+01 0.168E+01 -.106E+01 -.330E-02 -.222E-02 0.494E-02
-.125E+03 -.128E+03 0.165E+02 0.126E+03 0.128E+03 -.165E+02 -.691E+00 -.556E+00 -.103E-01 -.404E-02 -.419E-02 0.309E-02
0.678E+02 0.169E+03 -.790E+02 -.719E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.296E+01 0.259E-02 0.441E-02 -.871E-03
-.501E+02 -.113E+03 0.112E+02 0.512E+02 0.117E+03 -.116E+02 -.109E+01 -.426E+01 0.380E+00 0.542E-02 0.115E-01 0.592E-02
0.112E+03 -.163E+03 0.186E+00 -.115E+03 0.170E+03 -.672E+00 0.301E+01 -.641E+01 0.484E+00 0.493E-02 -.447E-02 0.559E-03
-.134E+02 0.259E+02 0.700E+02 0.135E+02 -.285E+02 -.749E+02 -.500E-01 0.261E+01 0.491E+01 -.482E-03 0.257E-03 0.112E-02
-.464E+02 -.355E+02 0.458E+02 0.496E+02 0.377E+02 -.500E+02 -.314E+01 -.222E+01 0.425E+01 -.159E-03 0.178E-04 -.794E-04
-.235E+02 -.461E+02 -.475E+02 0.237E+02 0.489E+02 0.525E+02 -.224E+00 -.277E+01 -.500E+01 -.588E-03 -.859E-03 0.799E-03
-.279E+02 0.736E+02 -.180E+02 0.310E+02 -.784E+02 0.188E+02 -.304E+01 0.477E+01 -.803E+00 0.200E-03 0.811E-03 0.769E-04
0.273E+02 0.678E+01 -.710E+02 -.292E+02 -.500E+01 0.760E+02 0.189E+01 -.179E+01 -.499E+01 0.385E-03 0.881E-03 -.434E-03
0.582E+02 0.409E+02 0.286E+02 -.627E+02 -.421E+02 -.319E+02 0.447E+01 0.117E+01 0.327E+01 0.667E-03 0.458E-03 0.815E-04
-.596E+02 0.704E+01 0.661E+00 0.645E+02 -.843E+01 -.603E+00 -.489E+01 0.139E+01 -.513E-01 0.171E-02 0.917E-03 -.287E-03
0.614E+01 -.380E+02 0.530E+02 -.682E+01 0.406E+02 -.576E+02 0.676E+00 -.257E+01 0.463E+01 0.968E-03 0.168E-02 -.703E-03
0.511E+01 -.462E+02 -.456E+02 -.568E+01 0.495E+02 0.497E+02 0.567E+00 -.329E+01 -.414E+01 -.106E-03 0.192E-02 0.135E-02
0.775E+02 -.140E+02 0.788E+01 -.832E+02 0.135E+02 -.857E+01 0.565E+01 0.471E+00 0.684E+00 0.782E-03 -.566E-03 0.119E-03
0.545E+01 -.544E+02 -.564E+02 -.449E+01 0.573E+02 0.611E+02 -.970E+00 -.291E+01 -.470E+01 0.109E-02 -.570E-03 -.709E-04
-.268E+01 -.551E+02 0.507E+02 0.479E+01 0.580E+02 -.550E+02 -.210E+01 -.284E+01 0.437E+01 0.692E-03 -.840E-03 0.168E-03
-.156E+03 0.118E+03 0.500E+02 0.182E+03 -.126E+03 -.694E+02 -.261E+02 0.765E+01 0.194E+02 0.474E-03 0.797E-02 0.301E-02
0.128E+03 0.165E+03 -.139E+02 -.151E+03 -.201E+03 0.171E+02 0.225E+02 0.357E+02 -.325E+01 -.227E-02 0.454E-02 0.218E-04
0.141E+03 0.562E+02 -.165E+02 -.158E+03 -.846E+02 0.157E+02 0.170E+02 0.284E+02 0.773E+00 0.122E-01 -.220E-02 0.784E-02
-----------------------------------------------------------------------------------------------
-.185E+02 -.586E+02 -.181E+02 -.853E-13 -.142E-13 0.480E-13 0.184E+02 0.586E+02 0.181E+02 0.217E-01 0.198E-01 0.286E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74183 10.22965 10.71456 0.008509 0.002037 -0.008492
6.81489 10.95256 9.36574 -0.010666 -0.020723 0.005399
7.54893 12.06151 9.53019 -0.014536 -0.001777 0.012248
5.02772 7.63421 11.27517 0.003012 0.003710 -0.009218
24.52340 10.16477 9.69212 0.002740 -0.010999 0.000834
3.59634 11.93696 10.49959 -0.007192 -0.000060 -0.001058
6.82276 10.43997 8.39409 0.008541 -0.001231 0.002416
8.14799 12.48642 8.72088 0.021342 0.009478 -0.027641
7.58734 12.59129 10.48653 -0.000199 0.008709 0.008860
5.61429 6.71840 11.42869 0.002041 -0.008184 -0.004710
4.66669 7.99765 12.24998 -0.000899 0.001845 0.013658
4.16011 7.40981 10.63675 -0.011615 0.001094 -0.001074
25.60288 9.86008 9.70361 0.000765 0.002189 0.005810
24.38774 10.70691 8.72953 -0.006504 0.009669 -0.011240
24.41034 10.85885 10.55579 0.000717 -0.003996 -0.000204
2.51002 11.84332 10.36820 -0.000890 0.004106 -0.001099
3.79593 12.50315 11.42356 -0.004416 -0.000132 0.010550
4.01689 12.48830 9.64275 0.000881 0.005381 0.003567
5.87269 8.59398 10.63061 0.001123 0.008342 -0.005564
23.78939 9.02434 9.79614 0.004049 -0.001224 0.003487
4.13533 10.61395 10.57651 0.003197 -0.008235 0.003473
-----------------------------------------------------------------------------------
total drift: -0.008540 -0.014045 0.002491
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7427797939 eV
energy without entropy= -111.7238624923 energy(sigma->0) = -111.73647403
d Force = 0.3083558E-04[-0.315E-06, 0.620E-04] d Energy = 0.1340605E-04 0.174E-04
d Force = 0.2350537E+00[ 0.235E+00, 0.235E+00] d Ewald = 0.2350537E+00-0.108E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4224092E-04 (-0.2156178E-03)
number of electron 54.0000011 magnetization 1.7428441
augmentation part 2.3911996 magnetization 0.1735739
free energy = -0.111742822885E+03 energy without entropy= -0.111724292088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9834207E-05 (-0.1117755E-04)
number of electron 54.0000011 magnetization 1.7427938
augmentation part 2.3916499 magnetization 0.1782843
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2557
0.2557
free energy = -0.111742832719E+03 energy without entropy= -0.111723623930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 3) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.4149555E-05 (-0.9116792E-06)
number of electron 54.0000011 magnetization 1.7427938
augmentation part 2.3916499 magnetization 0.1782843
free energy = -0.111742828569E+03 energy without entropy= -0.111723794544E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3503 2 -59.1228 3 -59.3935 4 -60.0091 5 -59.2700
6 -60.0884 7 -42.5361 8 -42.5571 9 -42.5536 10 -42.2566
11 -42.3244 12 -42.2305 13 -42.1663 14 -41.4832 15 -41.4888
16 -42.3545 17 -42.3650 18 -42.3406 19 -81.0684 20 -79.6998
21 -81.0916
E-fermi : -4.5656 XC(G=0): -0.2826 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9327 1.00000
2 -25.4766 1.00000
3 -24.4528 1.00000
4 -19.3817 1.00000
5 -17.5377 1.00000
6 -17.1579 1.00000
7 -15.7201 1.00000
8 -14.7390 1.00000
9 -13.3682 1.00000
10 -12.2564 1.00000
11 -11.9339 1.00000
12 -11.4297 1.00000
13 -11.3483 1.00000
14 -11.1688 1.00000
15 -10.9381 1.00000
16 -10.7326 1.00000
17 -10.4030 1.00000
18 -10.3577 1.00000
19 -9.5479 1.00000
20 -9.0492 1.00000
21 -8.1873 1.00000
22 -7.8700 1.00000
23 -7.8157 1.00000
24 -7.3748 1.00000
25 -7.2625 1.00000
26 -6.4596 1.00000
27 -5.3984 1.00000
28 -4.6657 0.87035
29 -2.1082 -0.00000
30 -0.7208 -0.00000
31 -0.5904 -0.00000
32 -0.3363 -0.00000
33 -0.2359 -0.00000
34 -0.1147 -0.00000
35 -0.0789 -0.00000
36 0.1314 -0.00000
37 0.1584 -0.00000
38 0.2076 -0.00000
39 0.2604 -0.00000
40 0.2937 -0.00000
41 0.3341 -0.00000
42 0.3591 -0.00000
43 0.4289 -0.00000
44 0.4611 -0.00000
45 0.4732 -0.00000
46 0.5131 -0.00000
47 0.5556 -0.00000
48 0.5620 -0.00000
49 0.5807 -0.00000
50 0.5980 -0.00000
51 0.6216 -0.00000
52 0.6409 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8410 1.00000
2 -25.3861 1.00000
3 -23.5571 1.00000
4 -19.3403 1.00000
5 -17.5085 1.00000
6 -17.1375 1.00000
7 -15.3937 1.00000
8 -14.6679 1.00000
9 -13.2660 1.00000
10 -12.2068 1.00000
11 -11.8676 1.00000
12 -11.3756 1.00000
13 -11.3156 1.00000
14 -11.1317 1.00000
15 -10.9229 1.00000
16 -10.3513 1.00000
17 -10.2625 1.00000
18 -10.0822 1.00000
19 -9.1163 1.00000
20 -8.8641 1.00000
21 -8.0071 1.00000
22 -7.7828 1.00000
23 -7.7263 1.00000
24 -7.3296 1.00000
25 -7.1681 1.00000
26 -4.9931 1.00500
27 -4.4636 0.12465
28 -3.1548 -0.00000
29 -2.0424 -0.00000
30 -0.6187 -0.00000
31 -0.4826 -0.00000
32 -0.2749 -0.00000
33 -0.1486 -0.00000
34 -0.0648 -0.00000
35 0.0909 -0.00000
36 0.1671 -0.00000
37 0.2115 -0.00000
38 0.2806 -0.00000
39 0.3012 -0.00000
40 0.3528 -0.00000
41 0.3868 -0.00000
42 0.4008 -0.00000
43 0.4680 -0.00000
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47 0.5762 -0.00000
48 0.5851 -0.00000
49 0.5980 -0.00000
50 0.6391 -0.00000
51 0.6464 -0.00000
52 0.6869 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.538 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.168 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.172 -4.578 -1.683 -1.545 -1.649 0.659 0.495 0.654
-4.578 2.584 1.182 0.955 1.161 -0.418 -0.251 -0.417
-1.683 1.182 5.105 -0.456 -0.462 -1.623 0.150 0.221
-1.545 0.955 -0.456 2.593 -0.499 0.149 -0.584 0.161
-1.649 1.161 -0.462 -0.499 4.963 0.220 0.161 -1.550
0.659 -0.418 -1.623 0.149 0.220 0.542 -0.041 -0.091
0.495 -0.251 0.150 -0.584 0.161 -0.041 0.156 -0.045
0.654 -0.417 0.221 0.161 -1.550 -0.091 -0.045 0.510
total augmentation occupancy for first ion, spin component: 2
0.564 -0.356 0.015 -0.049 0.018 -0.012 -0.018 -0.010
-0.356 0.290 0.068 0.257 0.056 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.159 0.055 -0.043 -0.002 -0.004
-0.049 0.257 0.159 0.561 0.135 -0.006 -0.050 -0.003
0.018 0.056 0.055 0.135 0.142 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1073.07473 1779.65640 185.49745 201.35081 -339.22902 -317.61237
Hartree 1718.77023 2179.71326 1042.32384 103.45804 -274.10859 -228.07537
E(xc) -214.42881 -213.34684 -214.36416 0.75361 0.00765 -0.32577
Local -3357.53642 -4498.69907 -1820.95470 -297.44297 610.86994 539.54560
n-local -86.14944 -84.24714 -95.27732 -1.82394 -3.06513 -1.54285
augment 13.17598 12.09853 16.50168 0.24646 0.61713 0.31914
Kinetic 848.94889 821.02731 881.97114 -6.45222 4.80922 7.62095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2006851 -2.8533891 -3.3579277 0.0897924 -0.0988124 -0.0706558
in kB -0.4273388 -0.3809696 -0.4483330 0.0119886 -0.0131929 -0.0094336
external PRESSURE = -0.4188804 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.974E+02 -.588E+02 -.819E+02 0.980E+02 0.595E+02 0.799E+02 -.650E+00 -.720E+00 0.192E+01 0.144E-02 0.314E-02 0.478E-02
-.451E+02 0.297E+02 0.772E+02 0.435E+02 -.314E+02 -.762E+02 0.155E+01 0.169E+01 -.105E+01 -.331E-02 0.341E-02 0.826E-02
-.125E+03 -.128E+03 0.165E+02 0.126E+03 0.128E+03 -.165E+02 -.691E+00 -.559E+00 -.163E-01 -.697E-02 -.751E-02 0.305E-02
0.678E+02 0.169E+03 -.790E+02 -.719E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.296E+01 0.299E-02 0.565E-02 0.116E-02
-.500E+02 -.113E+03 0.113E+02 0.511E+02 0.117E+03 -.116E+02 -.109E+01 -.426E+01 0.387E+00 0.865E-02 0.189E-01 -.129E-01
0.112E+03 -.163E+03 0.152E+00 -.115E+03 0.170E+03 -.635E+00 0.301E+01 -.641E+01 0.484E+00 0.104E-01 -.572E-02 -.236E-03
-.134E+02 0.259E+02 0.700E+02 0.135E+02 -.285E+02 -.749E+02 -.522E-01 0.261E+01 0.491E+01 -.853E-03 0.109E-02 0.146E-02
-.464E+02 -.355E+02 0.458E+02 0.496E+02 0.377E+02 -.500E+02 -.314E+01 -.221E+01 0.425E+01 -.130E-02 -.626E-03 0.986E-03
-.235E+02 -.461E+02 -.475E+02 0.237E+02 0.489E+02 0.525E+02 -.224E+00 -.277E+01 -.500E+01 -.106E-02 -.200E-02 0.649E-03
-.279E+02 0.736E+02 -.180E+02 0.309E+02 -.784E+02 0.188E+02 -.303E+01 0.477E+01 -.802E+00 -.163E-03 0.176E-02 0.362E-03
0.273E+02 0.679E+01 -.710E+02 -.292E+02 -.501E+01 0.760E+02 0.188E+01 -.178E+01 -.499E+01 0.879E-03 0.103E-02 -.132E-02
0.582E+02 0.409E+02 0.286E+02 -.627E+02 -.421E+02 -.318E+02 0.447E+01 0.117E+01 0.327E+01 0.146E-02 0.608E-03 0.694E-03
-.596E+02 0.703E+01 0.648E+00 0.645E+02 -.842E+01 -.593E+00 -.489E+01 0.139E+01 -.538E-01 0.313E-02 0.161E-02 -.885E-04
0.615E+01 -.380E+02 0.530E+02 -.683E+01 0.406E+02 -.576E+02 0.677E+00 -.257E+01 0.462E+01 0.450E-04 0.262E-02 -.239E-02
0.511E+01 -.462E+02 -.456E+02 -.568E+01 0.495E+02 0.497E+02 0.566E+00 -.329E+01 -.415E+01 0.146E-02 0.321E-02 0.893E-03
0.775E+02 -.140E+02 0.789E+01 -.832E+02 0.135E+02 -.858E+01 0.565E+01 0.470E+00 0.685E+00 0.126E-02 -.785E-03 -.101E-03
0.545E+01 -.544E+02 -.564E+02 -.449E+01 0.573E+02 0.612E+02 -.969E+00 -.291E+01 -.470E+01 0.224E-02 -.900E-03 -.463E-03
-.270E+01 -.552E+02 0.507E+02 0.480E+01 0.580E+02 -.550E+02 -.210E+01 -.284E+01 0.437E+01 0.136E-02 -.146E-02 0.248E-03
-.156E+03 0.118E+03 0.500E+02 0.182E+03 -.126E+03 -.694E+02 -.261E+02 0.764E+01 0.194E+02 -.492E-03 0.103E-01 0.102E-01
0.128E+03 0.165E+03 -.139E+02 -.151E+03 -.201E+03 0.172E+02 0.224E+02 0.357E+02 -.326E+01 -.120E-01 0.112E-01 -.472E-02
0.141E+03 0.562E+02 -.165E+02 -.158E+03 -.846E+02 0.157E+02 0.170E+02 0.284E+02 0.781E+00 0.261E-01 0.190E-02 0.158E-01
-----------------------------------------------------------------------------------------------
-.185E+02 -.587E+02 -.181E+02 -.568E-13 0.995E-13 -.373E-13 0.184E+02 0.586E+02 0.181E+02 0.353E-01 0.475E-01 0.264E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74180 10.22978 10.71442 0.003883 -0.000545 -0.007193
6.81486 10.95237 9.36575 -0.001095 -0.006347 0.009717
7.54899 12.06159 9.53020 -0.018849 -0.012712 0.001966
5.02776 7.63424 11.27507 0.001471 0.003724 -0.006232
24.52341 10.16473 9.69198 0.002457 -0.013675 0.017063
3.59612 11.93704 10.49972 -0.001929 -0.000559 0.000489
6.82318 10.43964 8.39434 0.008386 -0.003055 -0.001486
8.14827 12.48622 8.72066 0.018893 0.008006 -0.023485
7.58724 12.59162 10.48627 -0.000438 0.010453 0.012421
5.61427 6.71821 11.42832 0.000478 -0.005087 -0.005560
4.66695 7.99755 12.25022 0.000728 0.000379 0.008940
4.15988 7.41012 10.63676 -0.009658 0.001418 0.000290
25.60294 9.86018 9.70374 -0.000569 0.002168 0.001235
24.38760 10.70694 8.72945 -0.005586 0.007450 -0.013507
24.41033 10.85868 10.55576 -0.001091 -0.002966 -0.003646
2.50990 11.84351 10.36818 -0.003598 0.003623 -0.001783
3.79564 12.50297 11.42392 -0.004739 -0.001089 0.009267
4.01696 12.48860 9.64314 0.000051 0.005482 0.003632
5.87271 8.59409 10.63052 0.000548 0.007728 -0.004644
23.78956 9.02410 9.79624 0.006909 0.002116 -0.000834
4.13513 10.61391 10.57630 0.003745 -0.006513 0.003351
-----------------------------------------------------------------------------------
total drift: -0.008841 -0.015820 0.002755
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7428285694 eV
energy without entropy= -111.7237945440 energy(sigma->0) = -111.73648389
d Force = 0.3972572E-04[ 0.332E-04, 0.463E-04] d Energy = 0.4877553E-04-0.905E-05
d Force = 0.1408550E+00[ 0.141E+00, 0.141E+00] d Ewald = 0.1408550E+00-0.276E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000049 1 .order -0.000040 -0.000046 -0.000033
(g-gl).g = 0.203E-03 g.g = 0.196E-03 gl.gl = 0.404E-03
g(Force) = 0.196E-03 g(Stress)= 0.000E+00 ortho =-0.118E-05
gamma = 0.50273
trial = 0.23625
opt step = 0.83449 (harmonic = 0.83449) maximal distance =0.00148379
next E = -111.742862 (d E = -0.00008)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.3079758E-04 (-0.1388657E-02)
number of electron 54.0000011 magnetization 1.7426191
augmentation part 2.3912616 magnetization 0.1779432
free energy = -0.111742801921E+03 energy without entropy= -0.111723682863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5185670E-04 (-0.3254011E-04)
number of electron 54.0000011 magnetization 1.7427643
augmentation part 2.3905984 magnetization 0.1712428
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3927
0.3927
free energy = -0.111742853778E+03 energy without entropy= -0.111724685200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1710244E-04 (-0.3003628E-05)
number of electron 54.0000011 magnetization 1.7429343
augmentation part 2.3908816 magnetization 0.1735421
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
1.0001 0.5400
free energy = -0.111742870880E+03 energy without entropy= -0.111724282836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5332351E-05 (-0.3698700E-05)
number of electron 54.0000011 magnetization 1.7429343
augmentation part 2.3908816 magnetization 0.1735421
free energy = -0.111742876213E+03 energy without entropy= -0.111723128350E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3490 2 -59.1233 3 -59.3961 4 -60.0106 5 -59.2712
6 -60.0878 7 -42.5392 8 -42.5537 9 -42.5578 10 -42.2538
11 -42.3199 12 -42.2282 13 -42.1666 14 -41.4875 15 -41.4866
16 -42.3569 17 -42.3635 18 -42.3402 19 -81.0663 20 -79.7030
21 -81.0891
E-fermi : -4.5665 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 -25.9293 1.00000
2 -25.4733 1.00000
3 -24.4530 1.00000
4 -19.3791 1.00000
5 -17.5357 1.00000
6 -17.1560 1.00000
7 -15.7217 1.00000
8 -14.7411 1.00000
9 -13.3667 1.00000
10 -12.2539 1.00000
11 -11.9327 1.00000
12 -11.4271 1.00000
13 -11.3466 1.00000
14 -11.1665 1.00000
15 -10.9367 1.00000
16 -10.7329 1.00000
17 -10.4025 1.00000
18 -10.3584 1.00000
19 -9.5493 1.00000
20 -9.0509 1.00000
21 -8.1864 1.00000
22 -7.8683 1.00000
23 -7.8157 1.00000
24 -7.3730 1.00000
25 -7.2611 1.00000
26 -6.4621 1.00000
27 -5.4013 1.00000
28 -4.6654 0.86705
29 -2.1121 -0.00000
30 -0.7191 -0.00000
31 -0.5879 -0.00000
32 -0.3347 -0.00000
33 -0.2306 -0.00000
34 -0.1111 -0.00000
35 -0.0775 -0.00000
36 0.1265 -0.00000
37 0.1577 -0.00000
38 0.2085 -0.00000
39 0.2591 -0.00000
40 0.2971 -0.00000
41 0.3343 -0.00000
42 0.3612 -0.00000
43 0.4329 -0.00000
44 0.4599 -0.00000
45 0.4818 -0.00000
46 0.5130 -0.00000
47 0.5542 -0.00000
48 0.5603 -0.00000
49 0.5809 -0.00000
50 0.5951 -0.00000
51 0.6185 -0.00000
52 0.6407 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8377 1.00000
2 -25.3828 1.00000
3 -23.5565 1.00000
4 -19.3377 1.00000
5 -17.5065 1.00000
6 -17.1357 1.00000
7 -15.3952 1.00000
8 -14.6700 1.00000
9 -13.2643 1.00000
10 -12.2043 1.00000
11 -11.8664 1.00000
12 -11.3731 1.00000
13 -11.3139 1.00000
14 -11.1293 1.00000
15 -10.9215 1.00000
16 -10.3510 1.00000
17 -10.2630 1.00000
18 -10.0825 1.00000
19 -9.1175 1.00000
20 -8.8661 1.00000
21 -8.0059 1.00000
22 -7.7810 1.00000
23 -7.7265 1.00000
24 -7.3277 1.00000
25 -7.1666 1.00000
26 -4.9951 1.00490
27 -4.4658 0.12805
28 -3.1541 -0.00000
29 -2.0464 -0.00000
30 -0.6214 -0.00000
31 -0.4836 -0.00000
32 -0.2780 -0.00000
33 -0.1524 -0.00000
34 -0.0667 -0.00000
35 0.0896 -0.00000
36 0.1738 -0.00000
37 0.2101 -0.00000
38 0.2818 -0.00000
39 0.3019 -0.00000
40 0.3606 -0.00000
41 0.3838 -0.00000
42 0.4033 -0.00000
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44 0.4899 -0.00000
45 0.5041 -0.00000
46 0.5469 -0.00000
47 0.5822 -0.00000
48 0.5917 -0.00000
49 0.6023 -0.00000
50 0.6435 -0.00000
51 0.6548 -0.00000
52 0.6928 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.538 38.436 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.168 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.171 -4.577 -1.683 -1.547 -1.644 0.659 0.495 0.652
-4.577 2.583 1.182 0.957 1.158 -0.418 -0.251 -0.416
-1.683 1.182 5.103 -0.456 -0.460 -1.622 0.150 0.220
-1.547 0.957 -0.456 2.595 -0.500 0.149 -0.584 0.161
-1.644 1.158 -0.460 -0.500 4.961 0.219 0.162 -1.549
0.659 -0.418 -1.622 0.149 0.219 0.542 -0.041 -0.091
0.495 -0.251 0.150 -0.584 0.162 -0.041 0.156 -0.045
0.652 -0.416 0.220 0.161 -1.549 -0.091 -0.045 0.509
total augmentation occupancy for first ion, spin component: 2
0.564 -0.356 0.015 -0.050 0.018 -0.012 -0.018 -0.010
-0.356 0.291 0.068 0.258 0.056 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.160 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.160 0.562 0.135 -0.006 -0.050 -0.003
0.018 0.056 0.055 0.135 0.142 -0.004 -0.000 -0.043
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.98853 1779.53735 185.34560 201.20451 -339.07299 -317.79831
Hartree 1718.82384 2179.52608 1041.99256 103.39750 -273.99037 -228.15713
E(xc) -214.42026 -213.33753 -214.35516 0.75295 0.00874 -0.32644
Local -3357.54071 -4498.41243 -1820.37905 -297.22984 610.60277 539.83151
n-local -86.16474 -84.25732 -95.28260 -1.81073 -3.07443 -1.54622
augment 13.18449 12.10464 16.50448 0.24224 0.61909 0.31665
Kinetic 848.96283 821.00834 881.91150 -6.48261 4.81797 7.59919
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2218782 -2.8867183 -3.3185275 0.0740174 -0.0892166 -0.0807519
in kB -0.4301684 -0.3854196 -0.4430725 0.0098824 -0.0119117 -0.0107816
external PRESSURE = -0.4195535 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.973E+02 -.589E+02 -.820E+02 0.979E+02 0.596E+02 0.799E+02 -.651E+00 -.705E+00 0.198E+01 0.722E-02 0.660E-02 0.154E-01
-.451E+02 0.296E+02 0.772E+02 0.436E+02 -.312E+02 -.762E+02 0.156E+01 0.170E+01 -.104E+01 -.152E-01 -.745E-02 0.298E-01
-.125E+03 -.128E+03 0.165E+02 0.126E+03 0.128E+03 -.165E+02 -.694E+00 -.568E+00 -.308E-01 -.181E-01 -.211E-01 0.131E-01
0.678E+02 0.169E+03 -.790E+02 -.719E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.295E+01 0.135E-01 0.258E-01 -.326E-02
-.500E+02 -.113E+03 0.114E+02 0.510E+02 0.117E+03 -.118E+02 -.109E+01 -.427E+01 0.394E+00 0.344E-01 0.680E-01 -.131E-01
0.112E+03 -.163E+03 0.604E-01 -.115E+03 0.170E+03 -.542E+00 0.302E+01 -.641E+01 0.482E+00 0.282E-01 -.200E-01 0.425E-02
-.135E+02 0.259E+02 0.700E+02 0.136E+02 -.286E+02 -.750E+02 -.583E-01 0.261E+01 0.491E+01 -.219E-02 0.137E-02 0.655E-02
-.464E+02 -.354E+02 0.458E+02 0.496E+02 0.376E+02 -.500E+02 -.314E+01 -.221E+01 0.424E+01 -.289E-02 -.224E-02 0.263E-02
-.235E+02 -.462E+02 -.475E+02 0.237E+02 0.490E+02 0.525E+02 -.222E+00 -.278E+01 -.500E+01 -.375E-02 -.571E-02 0.223E-02
-.279E+02 0.736E+02 -.179E+02 0.309E+02 -.784E+02 0.187E+02 -.303E+01 0.477E+01 -.798E+00 0.813E-03 0.487E-02 -.135E-03
0.273E+02 0.681E+01 -.710E+02 -.291E+02 -.504E+01 0.760E+02 0.188E+01 -.178E+01 -.499E+01 0.326E-02 0.507E-02 -.290E-02
0.582E+02 0.409E+02 0.285E+02 -.627E+02 -.420E+02 -.318E+02 0.447E+01 0.116E+01 0.327E+01 0.385E-02 0.348E-02 0.625E-03
-.596E+02 0.701E+01 0.621E+00 0.645E+02 -.840E+01 -.565E+00 -.489E+01 0.139E+01 -.579E-01 0.129E-01 0.489E-02 -.309E-03
0.617E+01 -.380E+02 0.530E+02 -.686E+01 0.406E+02 -.576E+02 0.679E+00 -.257E+01 0.462E+01 0.214E-02 0.102E-01 -.831E-02
0.511E+01 -.462E+02 -.456E+02 -.569E+01 0.494E+02 0.497E+02 0.566E+00 -.328E+01 -.415E+01 0.338E-02 0.115E-01 0.593E-02
0.775E+02 -.140E+02 0.791E+01 -.832E+02 0.135E+02 -.860E+01 0.566E+01 0.469E+00 0.687E+00 0.505E-02 -.224E-02 0.559E-03
0.546E+01 -.543E+02 -.565E+02 -.451E+01 0.572E+02 0.612E+02 -.968E+00 -.291E+01 -.470E+01 0.592E-02 -.414E-02 -.103E-02
-.274E+01 -.552E+02 0.506E+02 0.484E+01 0.580E+02 -.550E+02 -.211E+01 -.284E+01 0.436E+01 0.390E-02 -.439E-02 0.214E-02
-.156E+03 0.118E+03 0.499E+02 0.182E+03 -.126E+03 -.693E+02 -.261E+02 0.764E+01 0.194E+02 0.523E-02 0.507E-01 0.217E-01
0.128E+03 0.165E+03 -.140E+02 -.151E+03 -.201E+03 0.172E+02 0.224E+02 0.357E+02 -.328E+01 -.118E-01 -.144E-02 -.280E-02
0.141E+03 0.562E+02 -.163E+02 -.158E+03 -.846E+02 0.155E+02 0.170E+02 0.284E+02 0.817E+00 0.667E-01 0.213E-03 0.324E-01
-----------------------------------------------------------------------------------------------
-.186E+02 -.588E+02 -.183E+02 -.568E-13 0.711E-13 0.000E+00 0.184E+02 0.586E+02 0.181E+02 0.143E+00 0.124E+00 0.106E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74171 10.23012 10.71407 -0.012472 -0.010698 -0.009862
6.81480 10.95189 9.36577 0.025801 0.036115 0.022426
7.54916 12.06179 9.53025 -0.030218 -0.041231 -0.025298
5.02785 7.63433 11.27480 -0.003310 0.001022 0.004708
24.52344 10.16462 9.69163 0.004068 -0.027666 0.026735
3.59556 11.93725 10.50005 0.011854 -0.001367 0.004591
6.82424 10.43881 8.39497 0.007343 -0.008701 -0.011462
8.14896 12.48571 8.72012 0.011147 0.002986 -0.011718
7.58701 12.59245 10.48562 -0.000966 0.014042 0.020620
5.61421 6.71773 11.42739 -0.004434 0.003328 -0.007540
4.66759 7.99729 12.25082 0.005268 -0.004637 -0.004376
4.15930 7.41093 10.63679 -0.004080 0.002017 0.004682
25.60311 9.86043 9.70408 -0.003750 0.004231 -0.002863
24.38724 10.70701 8.72927 -0.005612 0.003441 -0.012033
24.41031 10.85826 10.55567 -0.003478 -0.000997 -0.006963
2.50961 11.84397 10.36812 -0.010383 0.001960 -0.003311
3.79490 12.50254 11.42485 -0.005859 -0.004162 0.005896
4.01713 12.48937 9.64414 -0.002017 0.005080 0.004345
5.87274 8.59434 10.63031 0.000475 0.007220 0.000760
23.79001 9.02348 9.79650 0.010371 0.019567 -0.007751
4.13463 10.61379 10.57577 0.010249 -0.001549 0.008413
-----------------------------------------------------------------------------------
total drift: -0.008133 -0.012561 0.000698
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7428762128 eV
energy without entropy= -111.7231283501 energy(sigma->0) = -111.73629359
d Force = 0.4044157E-04[-0.312E-05, 0.840E-04] d Energy = 0.4764346E-04-0.720E-05
d Force = 0.3570918E+00[ 0.357E+00, 0.357E+00] d Ewald = 0.3570918E+00-0.463E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1474041E-04 (-0.6769856E-04)
number of electron 54.0000011 magnetization 1.7429285
augmentation part 2.3907419 magnetization 0.1728777
free energy = -0.111742885621E+03 energy without entropy= -0.111724452878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1234113E-04 (-0.3387581E-05)
number of electron 54.0000011 magnetization 1.7428397
augmentation part 2.3912739 magnetization 0.1779617
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4123
0.4123
free energy = -0.111742897962E+03 energy without entropy= -0.111723696755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6608710E-05 (-0.1326329E-05)
number of electron 54.0000011 magnetization 1.7428397
augmentation part 2.3912739 magnetization 0.1779617
free energy = -0.111742904571E+03 energy without entropy= -0.111723859675E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3504 2 -59.1242 3 -59.3966 4 -60.0105 5 -59.2704
6 -60.0879 7 -42.5389 8 -42.5523 9 -42.5569 10 -42.2535
11 -42.3195 12 -42.2279 13 -42.1661 14 -41.4875 15 -41.4844
16 -42.3567 17 -42.3634 18 -42.3404 19 -81.0680 20 -79.6986
21 -81.0901
E-fermi : -4.5658 XC(G=0): -0.2822 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9299 1.00000
2 -25.4738 1.00000
3 -24.4505 1.00000
4 -19.3803 1.00000
5 -17.5358 1.00000
6 -17.1562 1.00000
7 -15.7201 1.00000
8 -14.7408 1.00000
9 -13.3669 1.00000
10 -12.2543 1.00000
11 -11.9328 1.00000
12 -11.4273 1.00000
13 -11.3467 1.00000
14 -11.1664 1.00000
15 -10.9367 1.00000
16 -10.7315 1.00000
17 -10.4033 1.00000
18 -10.3570 1.00000
19 -9.5469 1.00000
20 -9.0509 1.00000
21 -8.1869 1.00000
22 -7.8690 1.00000
23 -7.8165 1.00000
24 -7.3739 1.00000
25 -7.2618 1.00000
26 -6.4590 1.00000
27 -5.3983 1.00000
28 -4.6658 0.87014
29 -2.1122 -0.00000
30 -0.7195 -0.00000
31 -0.5886 -0.00000
32 -0.3358 -0.00000
33 -0.2323 -0.00000
34 -0.1139 -0.00000
35 -0.0769 -0.00000
36 0.1327 -0.00000
37 0.1601 -0.00000
38 0.2112 -0.00000
39 0.2637 -0.00000
40 0.3000 -0.00000
41 0.3395 -0.00000
42 0.3615 -0.00000
43 0.4298 -0.00000
44 0.4616 -0.00000
45 0.4802 -0.00000
46 0.5163 -0.00000
47 0.5574 -0.00000
48 0.5634 -0.00000
49 0.5791 -0.00000
50 0.5994 -0.00000
51 0.6254 -0.00000
52 0.6425 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8383 1.00000
2 -25.3833 1.00000
3 -23.5549 1.00000
4 -19.3389 1.00000
5 -17.5066 1.00000
6 -17.1358 1.00000
7 -15.3938 1.00000
8 -14.6698 1.00000
9 -13.2646 1.00000
10 -12.2047 1.00000
11 -11.8664 1.00000
12 -11.3733 1.00000
13 -11.3139 1.00000
14 -11.1293 1.00000
15 -10.9214 1.00000
16 -10.3518 1.00000
17 -10.2617 1.00000
18 -10.0817 1.00000
19 -9.1153 1.00000
20 -8.8662 1.00000
21 -8.0066 1.00000
22 -7.7818 1.00000
23 -7.7273 1.00000
24 -7.3287 1.00000
25 -7.1674 1.00000
26 -4.9926 1.00506
27 -4.4639 0.12480
28 -3.1552 -0.00000
29 -2.0463 -0.00000
30 -0.6202 -0.00000
31 -0.4815 -0.00000
32 -0.2763 -0.00000
33 -0.1498 -0.00000
34 -0.0649 -0.00000
35 0.0915 -0.00000
36 0.1653 -0.00000
37 0.2107 -0.00000
38 0.2801 -0.00000
39 0.2983 -0.00000
40 0.3530 -0.00000
41 0.3843 -0.00000
42 0.4016 -0.00000
43 0.4671 -0.00000
44 0.4840 -0.00000
45 0.5013 -0.00000
46 0.5411 -0.00000
47 0.5790 -0.00000
48 0.5876 -0.00000
49 0.5966 -0.00000
50 0.6364 -0.00000
51 0.6455 -0.00000
52 0.6850 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.538 38.436 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.168 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.171 -4.577 -1.683 -1.547 -1.643 0.659 0.496 0.651
-4.577 2.583 1.182 0.956 1.158 -0.418 -0.251 -0.416
-1.683 1.182 5.104 -0.457 -0.460 -1.622 0.150 0.220
-1.547 0.956 -0.457 2.594 -0.501 0.149 -0.584 0.161
-1.643 1.158 -0.460 -0.501 4.961 0.219 0.162 -1.549
0.659 -0.418 -1.622 0.149 0.219 0.542 -0.041 -0.091
0.496 -0.251 0.150 -0.584 0.162 -0.041 0.156 -0.045
0.651 -0.416 0.220 0.161 -1.549 -0.091 -0.045 0.509
total augmentation occupancy for first ion, spin component: 2
0.564 -0.356 0.015 -0.049 0.018 -0.012 -0.018 -0.010
-0.356 0.290 0.068 0.257 0.055 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.159 0.055 -0.043 -0.002 -0.004
-0.049 0.257 0.159 0.561 0.135 -0.006 -0.050 -0.003
0.018 0.055 0.055 0.135 0.142 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1073.01160 1779.57711 185.25924 201.20367 -339.03471 -317.84551
Hartree 1718.72719 2179.64381 1042.08705 103.37836 -273.97594 -228.17843
E(xc) -214.41964 -213.33680 -214.35557 0.75269 0.00882 -0.32733
Local -3357.43971 -4498.57287 -1820.48380 -297.23442 610.54361 539.88369
n-local -86.13115 -84.23178 -95.25622 -1.81797 -3.07087 -1.54379
augment 13.17504 12.09877 16.50059 0.24564 0.61956 0.31613
Kinetic 848.89122 820.96329 881.92838 -6.45257 4.82959 7.60865
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2413047 -2.9143197 -3.3761783 0.0753962 -0.0799421 -0.0865904
in kB -0.4327621 -0.3891048 -0.4507697 0.0100665 -0.0106734 -0.0115611
external PRESSURE = -0.4242122 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.973E+02 -.589E+02 -.819E+02 0.979E+02 0.596E+02 0.799E+02 -.669E+00 -.721E+00 0.194E+01 0.235E-02 0.250E-02 0.452E-02
-.452E+02 0.296E+02 0.772E+02 0.436E+02 -.313E+02 -.761E+02 0.156E+01 0.170E+01 -.105E+01 -.552E-02 -.259E-02 0.771E-02
-.125E+03 -.128E+03 0.165E+02 0.126E+03 0.128E+03 -.165E+02 -.692E+00 -.564E+00 -.307E-01 -.399E-02 -.418E-02 0.456E-02
0.678E+02 0.169E+03 -.790E+02 -.719E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.295E+01 0.392E-02 0.667E-02 -.595E-04
-.499E+02 -.113E+03 0.114E+02 0.510E+02 0.117E+03 -.118E+02 -.109E+01 -.426E+01 0.392E+00 0.887E-02 0.200E-01 -.440E-02
0.112E+03 -.163E+03 0.452E-01 -.115E+03 0.170E+03 -.522E+00 0.302E+01 -.641E+01 0.482E+00 0.944E-02 -.598E-02 0.122E-03
-.135E+02 0.259E+02 0.700E+02 0.136E+02 -.286E+02 -.749E+02 -.592E-01 0.261E+01 0.491E+01 -.957E-03 0.616E-03 0.173E-02
-.464E+02 -.354E+02 0.458E+02 0.496E+02 0.376E+02 -.500E+02 -.314E+01 -.220E+01 0.424E+01 -.104E-02 -.471E-03 0.117E-02
-.235E+02 -.462E+02 -.475E+02 0.237E+02 0.490E+02 0.525E+02 -.222E+00 -.278E+01 -.500E+01 -.887E-03 -.190E-02 0.647E-03
-.279E+02 0.736E+02 -.179E+02 0.309E+02 -.784E+02 0.187E+02 -.303E+01 0.477E+01 -.797E+00 0.136E-03 0.167E-02 0.268E-03
0.272E+02 0.682E+01 -.710E+02 -.291E+02 -.505E+01 0.760E+02 0.188E+01 -.178E+01 -.499E+01 0.909E-03 0.134E-02 -.113E-02
0.582E+02 0.409E+02 0.285E+02 -.627E+02 -.420E+02 -.318E+02 0.447E+01 0.116E+01 0.326E+01 0.147E-02 0.720E-03 0.391E-03
-.596E+02 0.700E+01 0.618E+00 0.645E+02 -.839E+01 -.563E+00 -.489E+01 0.139E+01 -.582E-01 0.367E-02 0.143E-02 -.753E-04
0.618E+01 -.380E+02 0.530E+02 -.686E+01 0.406E+02 -.576E+02 0.679E+00 -.257E+01 0.462E+01 0.539E-03 0.301E-02 -.222E-02
0.512E+01 -.462E+02 -.456E+02 -.569E+01 0.495E+02 0.497E+02 0.566E+00 -.328E+01 -.415E+01 0.931E-03 0.350E-02 0.169E-02
0.775E+02 -.140E+02 0.791E+01 -.832E+02 0.136E+02 -.860E+01 0.566E+01 0.469E+00 0.688E+00 0.168E-02 -.758E-03 0.557E-04
0.547E+01 -.543E+02 -.565E+02 -.451E+01 0.572E+02 0.612E+02 -.967E+00 -.291E+01 -.470E+01 0.212E-02 -.101E-02 -.630E-03
-.275E+01 -.552E+02 0.506E+02 0.485E+01 0.580E+02 -.550E+02 -.211E+01 -.284E+01 0.436E+01 0.126E-02 -.156E-02 0.420E-03
-.156E+03 0.118E+03 0.499E+02 0.182E+03 -.126E+03 -.693E+02 -.261E+02 0.764E+01 0.194E+02 0.123E-02 0.118E-01 0.793E-02
0.128E+03 0.165E+03 -.140E+02 -.151E+03 -.201E+03 0.172E+02 0.224E+02 0.357E+02 -.328E+01 -.778E-02 0.141E-02 -.151E-02
0.141E+03 0.562E+02 -.163E+02 -.158E+03 -.846E+02 0.155E+02 0.170E+02 0.284E+02 0.814E+00 0.221E-01 0.197E-02 0.119E-01
-----------------------------------------------------------------------------------------------
-.184E+02 -.587E+02 -.181E+02 0.000E+00 -.568E-13 -.231E-13 0.184E+02 0.586E+02 0.181E+02 0.405E-01 0.381E-01 0.331E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74165 10.23017 10.71396 -0.009737 -0.006309 -0.000433
6.81486 10.95189 9.36584 0.022027 0.029079 0.017462
7.54912 12.06172 9.53019 -0.024129 -0.033557 -0.025877
5.02786 7.63436 11.27475 -0.003269 0.002006 0.004184
24.52345 10.16452 9.69163 0.001817 -0.017044 0.022934
3.59546 11.93729 10.50014 0.012970 -0.002765 0.005085
6.82450 10.43860 8.39509 0.007734 -0.006867 -0.009920
8.14915 12.48560 8.71996 0.007894 0.000540 -0.007430
7.58695 12.59268 10.48553 -0.001761 0.012223 0.018017
5.61418 6.71763 11.42716 -0.005181 0.005284 -0.008298
4.66775 7.99722 12.25094 0.006344 -0.004665 -0.006400
4.15915 7.41112 10.63681 -0.002604 0.002643 0.005628
25.60314 9.86050 9.70414 -0.001545 0.002362 -0.003320
24.38714 10.70703 8.72920 -0.003981 0.001355 -0.010296
24.41029 10.85815 10.55563 -0.002979 0.000498 -0.004668
2.50952 11.84408 10.36809 -0.010189 0.001794 -0.003569
3.79471 12.50243 11.42508 -0.005366 -0.004585 0.005536
4.01716 12.48956 9.64438 -0.002229 0.005012 0.004416
5.87275 8.59442 10.63026 -0.001450 0.004458 -0.001335
23.79014 9.02340 9.79654 0.008607 0.007972 -0.006478
4.13454 10.61375 10.57567 0.007027 0.000566 0.004763
-----------------------------------------------------------------------------------
total drift: -0.008651 -0.015886 0.002142
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7429045707 eV
energy without entropy= -111.7238596751 energy(sigma->0) = -111.73655627
d Force = 0.2613183E-04[ 0.239E-04, 0.283E-04] d Energy = 0.2835790E-04-0.223E-05
d Force = 0.2352834E-01[ 0.235E-01, 0.235E-01] d Ewald = 0.2352834E-01-0.806E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000028 1 .order -0.000026 -0.000028 -0.000024
(g-gl).g = 0.465E-03 g.g = 0.505E-03 gl.gl = 0.196E-03
g(Force) = 0.505E-03 g(Stress)= 0.000E+00 ortho =-0.522E-05
gamma = 2.36558
trial = 0.05751
opt step = 0.23004 (harmonic = 0.36908) maximal distance =0.00104910
next E = -111.742967 (d E = -0.00009)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4392137E-04 (-0.5932969E-03)
number of electron 54.0000011 magnetization 1.7430879
augmentation part 2.3903624 magnetization 0.1699739
free energy = -0.111742941883E+03 energy without entropy= -0.111724903944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1601211E-05 (-0.2755093E-04)
number of electron 54.0000011 magnetization 1.7428383
augmentation part 2.3919573 magnetization 0.1861604
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2882
0.2882
free energy = -0.111742943485E+03 energy without entropy= -0.111722663773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7616500E-05 (-0.6919427E-05)
number of electron 54.0000011 magnetization 1.7428383
augmentation part 2.3919573 magnetization 0.1861604
free energy = -0.111742935868E+03 energy without entropy= -0.111723508728E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3499 2 -59.1243 3 -59.3972 4 -60.0104 5 -59.2704
6 -60.0881 7 -42.5371 8 -42.5476 9 -42.5536 10 -42.2520
11 -42.3173 12 -42.2267 13 -42.1672 14 -41.4828 15 -41.4849
16 -42.3573 17 -42.3634 18 -42.3400 19 -81.0681 20 -79.7002
21 -81.0896
E-fermi : -4.5655 XC(G=0): -0.2834 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9288 1.00000
2 -25.4725 1.00000
3 -24.4534 1.00000
4 -19.3820 1.00000
5 -17.5351 1.00000
6 -17.1556 1.00000
7 -15.7192 1.00000
8 -14.7389 1.00000
9 -13.3659 1.00000
10 -12.2534 1.00000
11 -11.9316 1.00000
12 -11.4264 1.00000
13 -11.3459 1.00000
14 -11.1654 1.00000
15 -10.9357 1.00000
16 -10.7326 1.00000
17 -10.4040 1.00000
18 -10.3562 1.00000
19 -9.5482 1.00000
20 -9.0495 1.00000
21 -8.1866 1.00000
22 -7.8689 1.00000
23 -7.8172 1.00000
24 -7.3750 1.00000
25 -7.2620 1.00000
26 -6.4594 1.00000
27 -5.3985 1.00000
28 -4.6648 0.86834
29 -2.1111 -0.00000
30 -0.7208 -0.00000
31 -0.5895 -0.00000
32 -0.3373 -0.00000
33 -0.2336 -0.00000
34 -0.1152 -0.00000
35 -0.0784 -0.00000
36 0.1329 -0.00000
37 0.1589 -0.00000
38 0.2100 -0.00000
39 0.2630 -0.00000
40 0.2986 -0.00000
41 0.3392 -0.00000
42 0.3594 -0.00000
43 0.4228 -0.00000
44 0.4612 -0.00000
45 0.4743 -0.00000
46 0.5156 -0.00000
47 0.5561 -0.00000
48 0.5622 -0.00000
49 0.5766 -0.00000
50 0.5995 -0.00000
51 0.6242 -0.00000
52 0.6427 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8372 1.00000
2 -25.3820 1.00000
3 -23.5577 1.00000
4 -19.3406 1.00000
5 -17.5059 1.00000
6 -17.1352 1.00000
7 -15.3928 1.00000
8 -14.6678 1.00000
9 -13.2635 1.00000
10 -12.2038 1.00000
11 -11.8652 1.00000
12 -11.3726 1.00000
13 -11.3130 1.00000
14 -11.1282 1.00000
15 -10.9205 1.00000
16 -10.3525 1.00000
17 -10.2607 1.00000
18 -10.0824 1.00000
19 -9.1166 1.00000
20 -8.8648 1.00000
21 -8.0064 1.00000
22 -7.7819 1.00000
23 -7.7279 1.00000
24 -7.3298 1.00000
25 -7.1676 1.00000
26 -4.9928 1.00502
27 -4.4643 0.12664
28 -3.1538 -0.00000
29 -2.0451 -0.00000
30 -0.6196 -0.00000
31 -0.4801 -0.00000
32 -0.2761 -0.00000
33 -0.1485 -0.00000
34 -0.0643 -0.00000
35 0.0926 -0.00000
36 0.1647 -0.00000
37 0.2137 -0.00000
38 0.2800 -0.00000
39 0.2986 -0.00000
40 0.3517 -0.00000
41 0.3866 -0.00000
42 0.4020 -0.00000
43 0.4679 -0.00000
44 0.4860 -0.00000
45 0.5027 -0.00000
46 0.5414 -0.00000
47 0.5785 -0.00000
48 0.5872 -0.00000
49 0.5967 -0.00000
50 0.6361 -0.00000
51 0.6458 -0.00000
52 0.6836 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.538 38.436 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.171 -4.576 -1.685 -1.546 -1.641 0.659 0.496 0.651
-4.576 2.582 1.182 0.955 1.156 -0.419 -0.251 -0.416
-1.685 1.182 5.104 -0.458 -0.459 -1.622 0.150 0.220
-1.546 0.955 -0.458 2.592 -0.502 0.149 -0.584 0.161
-1.641 1.156 -0.459 -0.502 4.962 0.219 0.162 -1.549
0.659 -0.419 -1.622 0.149 0.219 0.542 -0.041 -0.091
0.496 -0.251 0.150 -0.584 0.162 -0.041 0.156 -0.045
0.651 -0.416 0.220 0.161 -1.549 -0.091 -0.045 0.509
total augmentation occupancy for first ion, spin component: 2
0.565 -0.356 0.016 -0.048 0.018 -0.012 -0.018 -0.010
-0.356 0.289 0.068 0.256 0.055 -0.002 -0.009 -0.002
0.016 0.068 0.158 0.159 0.055 -0.043 -0.002 -0.004
-0.048 0.256 0.159 0.559 0.134 -0.005 -0.050 -0.003
0.018 0.055 0.055 0.134 0.142 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1073.08075 1779.69626 185.00017 201.20112 -338.92001 -317.98702
Hartree 1718.81386 2179.56909 1041.92344 103.35041 -273.95039 -228.18747
E(xc) -214.41660 -213.33327 -214.35242 0.75263 0.00918 -0.32729
Local -3357.60638 -4498.58152 -1820.06308 -297.18219 610.48456 539.93721
n-local -86.13791 -84.23275 -95.25936 -1.81415 -3.05920 -1.57352
augment 13.18030 12.10088 16.50373 0.24399 0.61335 0.32648
Kinetic 848.90452 820.93880 881.91659 -6.46409 4.76169 7.70777
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2373255 -2.8983600 -3.3867716 0.0877165 -0.0608223 -0.1038514
in kB -0.4322308 -0.3869739 -0.4521841 0.0117114 -0.0081207 -0.0138657
external PRESSURE = -0.4237962 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.972E+02 -.589E+02 -.819E+02 0.979E+02 0.596E+02 0.799E+02 -.667E+00 -.709E+00 0.196E+01 0.337E-02 0.554E-02 0.956E-02
-.451E+02 0.296E+02 0.772E+02 0.436E+02 -.313E+02 -.761E+02 0.156E+01 0.169E+01 -.105E+01 -.160E-01 -.754E-02 0.165E-01
-.125E+03 -.128E+03 0.165E+02 0.126E+03 0.128E+03 -.166E+02 -.682E+00 -.553E+00 -.312E-01 -.886E-02 -.742E-02 0.107E-01
0.677E+02 0.169E+03 -.790E+02 -.719E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.295E+01 0.856E-02 0.157E-01 -.505E-03
-.500E+02 -.113E+03 0.115E+02 0.510E+02 0.117E+03 -.119E+02 -.109E+01 -.426E+01 0.389E+00 0.216E-01 0.499E-01 0.298E-02
0.112E+03 -.163E+03 -.106E-01 -.115E+03 0.169E+03 -.463E+00 0.301E+01 -.641E+01 0.481E+00 0.216E-01 -.149E-01 -.429E-03
-.135E+02 0.260E+02 0.700E+02 0.136E+02 -.286E+02 -.749E+02 -.623E-01 0.262E+01 0.491E+01 -.256E-02 0.143E-02 0.424E-02
-.464E+02 -.354E+02 0.457E+02 0.496E+02 0.376E+02 -.500E+02 -.313E+01 -.220E+01 0.423E+01 -.259E-02 -.119E-02 0.277E-02
-.235E+02 -.462E+02 -.475E+02 0.237E+02 0.490E+02 0.525E+02 -.222E+00 -.278E+01 -.499E+01 -.220E-02 -.443E-02 0.914E-03
-.279E+02 0.736E+02 -.179E+02 0.309E+02 -.784E+02 0.186E+02 -.303E+01 0.476E+01 -.793E+00 -.679E-04 0.416E-02 0.390E-03
0.272E+02 0.684E+01 -.710E+02 -.291E+02 -.507E+01 0.760E+02 0.187E+01 -.178E+01 -.499E+01 0.220E-02 0.289E-02 -.295E-02
0.582E+02 0.408E+02 0.285E+02 -.627E+02 -.420E+02 -.318E+02 0.447E+01 0.116E+01 0.326E+01 0.352E-02 0.203E-02 0.116E-02
-.596E+02 0.698E+01 0.612E+00 0.645E+02 -.836E+01 -.554E+00 -.489E+01 0.138E+01 -.588E-01 0.849E-02 0.349E-02 -.571E-03
0.619E+01 -.380E+02 0.530E+02 -.688E+01 0.406E+02 -.576E+02 0.680E+00 -.257E+01 0.462E+01 0.247E-02 0.664E-02 -.366E-02
0.513E+01 -.462E+02 -.456E+02 -.570E+01 0.495E+02 0.497E+02 0.567E+00 -.329E+01 -.415E+01 0.111E-02 0.804E-02 0.465E-02
0.775E+02 -.140E+02 0.792E+01 -.832E+02 0.136E+02 -.862E+01 0.566E+01 0.468E+00 0.689E+00 0.409E-02 -.184E-02 0.550E-06
0.548E+01 -.543E+02 -.565E+02 -.453E+01 0.572E+02 0.612E+02 -.966E+00 -.290E+01 -.470E+01 0.467E-02 -.268E-02 -.145E-02
-.277E+01 -.552E+02 0.506E+02 0.488E+01 0.581E+02 -.549E+02 -.211E+01 -.284E+01 0.436E+01 0.282E-02 -.376E-02 0.107E-02
-.156E+03 0.118E+03 0.499E+02 0.182E+03 -.126E+03 -.692E+02 -.261E+02 0.764E+01 0.194E+02 -.198E-03 0.238E-01 0.188E-01
0.128E+03 0.165E+03 -.140E+02 -.151E+03 -.201E+03 0.173E+02 0.224E+02 0.357E+02 -.329E+01 -.229E-01 0.533E-02 -.427E-03
0.141E+03 0.562E+02 -.162E+02 -.158E+03 -.846E+02 0.153E+02 0.170E+02 0.284E+02 0.828E+00 0.487E-01 0.489E-02 0.255E-01
-----------------------------------------------------------------------------------------------
-.185E+02 -.588E+02 -.182E+02 0.000E+00 0.995E-13 -.338E-13 0.184E+02 0.587E+02 0.181E+02 0.778E-01 0.901E-01 0.893E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74148 10.23032 10.71363 -0.014543 -0.008773 0.000597
6.81504 10.95186 9.36604 0.015831 0.014304 0.007810
7.54898 12.06152 9.53001 -0.002763 -0.004987 -0.026370
5.02790 7.63442 11.27461 -0.005417 0.000314 0.006668
24.52351 10.16422 9.69161 0.000704 -0.011047 0.002842
3.59518 11.93742 10.50040 0.014562 -0.003784 0.007066
6.82529 10.43795 8.39542 0.006733 -0.005128 -0.005566
8.14971 12.48528 8.71949 -0.001968 -0.006709 0.004877
7.58679 12.59336 10.48525 -0.003326 0.006648 0.009211
5.61410 6.71733 11.42646 -0.007496 0.009899 -0.009365
4.66824 7.99700 12.25132 0.008301 -0.006406 -0.012134
4.15872 7.41168 10.63687 0.000883 0.003367 0.008246
25.60323 9.86071 9.70435 0.000649 0.002433 -0.001566
24.38685 10.70711 8.72897 -0.002891 -0.003300 0.000862
24.41025 10.85785 10.55552 -0.003054 0.001070 -0.000816
2.50924 11.84442 10.36803 -0.009377 0.000847 -0.003778
3.79416 12.50209 11.42577 -0.005526 -0.006205 0.003846
4.01725 12.49012 9.64509 -0.002899 0.004800 0.004654
5.87278 8.59466 10.63012 -0.002169 0.000845 0.001032
23.79053 9.02314 9.79666 0.008013 0.006837 -0.004001
4.13429 10.61366 10.57538 0.005754 0.004975 0.005883
-----------------------------------------------------------------------------------
total drift: -0.006085 -0.015674 -0.000300
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7429358681 eV
energy without entropy= -111.7235087281 energy(sigma->0) = -111.73646015
d Force = 0.5589718E-04[ 0.400E-04, 0.718E-04] d Energy = 0.3129737E-04 0.246E-04
d Force = 0.7077041E-01[ 0.709E-01, 0.706E-01] d Ewald = 0.7077044E-01-0.241E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3305363E-04 (-0.2380350E-02)
number of electron 54.0000011 magnetization 1.7421949
augmentation part 2.3912305 magnetization 0.1826841
free energy = -0.111742910431E+03 energy without entropy= -0.111723238476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1061812E-03 (-0.7546249E-04)
number of electron 54.0000011 magnetization 1.7424531
augmentation part 2.3896699 magnetization 0.1653680
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3193
0.3193
free energy = -0.111742804250E+03 energy without entropy= -0.111725615723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5491176E-04 (-0.1091434E-04)
number of electron 54.0000011 magnetization 1.7426128
augmentation part 2.3902792 magnetization 0.1700939
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4816
0.4816 0.4816
free energy = -0.111742859162E+03 energy without entropy= -0.111724761043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4745343E-04 (-0.7012593E-05)
number of electron 54.0000011 magnetization 1.7424064
augmentation part 2.3912251 magnetization 0.1815036
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4942
0.5827 0.4499 0.4499
free energy = -0.111742906615E+03 energy without entropy= -0.111723406644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2393467E-04 (-0.2643977E-05)
number of electron 54.0000011 magnetization 1.7424246
augmentation part 2.3903171 magnetization 0.1708026
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7560
1.1398 1.1398 0.3722 0.3722
free energy = -0.111742882680E+03 energy without entropy= -0.111724707187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2004424E-04 (-0.5700371E-05)
number of electron 54.0000011 magnetization 1.7424972
augmentation part 2.3903728 magnetization 0.1709021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
2.3254 2.3254 0.7000 0.3780 0.3780
free energy = -0.111742902725E+03 energy without entropy= -0.111724702338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9941964E-04 (-0.1570552E-04)
number of electron 54.0000011 magnetization 1.7424024
augmentation part 2.3908977 magnetization 0.1773945
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
1.8284 1.8284 1.2891 0.7044 0.3777 0.3777
free energy = -0.111742803305E+03 energy without entropy= -0.111723774588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1168527E-03 (-0.1091464E-04)
number of electron 54.0000011 magnetization 1.7424095
augmentation part 2.3906701 magnetization 0.1749060
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
1.8630 1.8630 2.0638 0.3769 0.3769 0.8884 0.6711
free energy = -0.111742920158E+03 energy without entropy= -0.111724228785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5141577E-05 (-0.8305765E-05)
number of electron 54.0000011 magnetization 1.7424095
augmentation part 2.3906701 magnetization 0.1749060
free energy = -0.111742925299E+03 energy without entropy= -0.111724150967E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3515 2 -59.1250 3 -59.4005 4 -60.0151 5 -59.2692
6 -60.0901 7 -42.5368 8 -42.5396 9 -42.5503 10 -42.2515
11 -42.3157 12 -42.2257 13 -42.1663 14 -41.4617 15 -41.4960
16 -42.3577 17 -42.3625 18 -42.3427 19 -81.0696 20 -79.6961
21 -81.0908
E-fermi : -4.5640 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 -25.9286 1.00000
2 -25.4720 1.00000
3 -24.4536 1.00000
4 -19.3861 1.00000
5 -17.5356 1.00000
6 -17.1562 1.00000
7 -15.7155 1.00000
8 -14.7376 1.00000
9 -13.3657 1.00000
10 -12.2534 1.00000
11 -11.9311 1.00000
12 -11.4264 1.00000
13 -11.3459 1.00000
14 -11.1651 1.00000
15 -10.9357 1.00000
16 -10.7317 1.00000
17 -10.4070 1.00000
18 -10.3525 1.00000
19 -9.5464 1.00000
20 -9.0486 1.00000
21 -8.1878 1.00000
22 -7.8703 1.00000
23 -7.8200 1.00000
24 -7.3786 1.00000
25 -7.2641 1.00000
26 -6.4554 1.00000
27 -5.3943 1.00000
28 -4.6644 0.87116
29 -2.1105 -0.00000
30 -0.7237 -0.00000
31 -0.5924 -0.00000
32 -0.3399 -0.00000
33 -0.2369 -0.00000
34 -0.1164 -0.00000
35 -0.0832 -0.00000
36 0.1307 -0.00000
37 0.1553 -0.00000
38 0.2077 -0.00000
39 0.2599 -0.00000
40 0.2939 -0.00000
41 0.3301 -0.00000
42 0.3558 -0.00000
43 0.4203 -0.00000
44 0.4594 -0.00000
45 0.4604 -0.00000
46 0.5080 -0.00000
47 0.5437 -0.00000
48 0.5562 -0.00000
49 0.5736 -0.00000
50 0.5998 -0.00000
51 0.6159 -0.00000
52 0.6392 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8371 1.00000
2 -25.3816 1.00000
3 -23.5590 1.00000
4 -19.3447 1.00000
5 -17.5064 1.00000
6 -17.1359 1.00000
7 -15.3891 1.00000
8 -14.6665 1.00000
9 -13.2635 1.00000
10 -12.2040 1.00000
11 -11.8647 1.00000
12 -11.3728 1.00000
13 -11.3127 1.00000
14 -11.1280 1.00000
15 -10.9205 1.00000
16 -10.3554 1.00000
17 -10.2571 1.00000
18 -10.0817 1.00000
19 -9.1151 1.00000
20 -8.8642 1.00000
21 -8.0079 1.00000
22 -7.7839 1.00000
23 -7.7305 1.00000
24 -7.3333 1.00000
25 -7.1696 1.00000
26 -4.9896 1.00518
27 -4.4617 0.12366
28 -3.1538 -0.00000
29 -2.0444 -0.00000
30 -0.6168 -0.00000
31 -0.4740 -0.00000
32 -0.2705 -0.00000
33 -0.1369 -0.00000
34 -0.0560 -0.00000
35 0.0993 -0.00000
36 0.1744 -0.00000
37 0.2310 -0.00000
38 0.2859 -0.00000
39 0.3098 -0.00000
40 0.3530 -0.00000
41 0.4019 -0.00000
42 0.4161 -0.00000
43 0.4764 -0.00000
44 0.5066 -0.00000
45 0.5159 -0.00000
46 0.5563 -0.00000
47 0.5870 -0.00000
48 0.5994 -0.00000
49 0.6112 -0.00000
50 0.6412 -0.00000
51 0.6644 -0.00000
52 0.6892 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
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0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
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0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
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pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
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total augmentation occupancy for first ion, spin component: 1
9.178 -4.581 -1.686 -1.548 -1.637 0.660 0.496 0.649
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-1.686 1.184 5.107 -0.458 -0.458 -1.623 0.151 0.219
-1.548 0.957 -0.458 2.596 -0.503 0.150 -0.585 0.162
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total augmentation occupancy for first ion, spin component: 2
0.564 -0.356 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.356 0.290 0.068 0.258 0.055 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.159 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.159 0.562 0.135 -0.005 -0.050 -0.003
0.017 0.055 0.055 0.135 0.142 -0.004 -0.000 -0.043
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1073.21879 1779.93404 184.48199 201.19594 -338.69131 -318.26964
Hartree 1718.77416 2179.67862 1041.85750 103.27528 -273.87702 -228.24966
E(xc) -214.40936 -213.32553 -214.34691 0.75249 0.00732 -0.32483
Local -3357.68020 -4498.87820 -1819.65276 -297.10723 610.26819 540.14316
n-local -86.08655 -84.18542 -95.21039 -1.82166 -3.03341 -1.61370
augment 13.17186 12.09251 16.50121 0.24831 0.60108 0.34781
Kinetic 848.81237 820.82619 881.92991 -6.42426 4.65740 7.89312
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2547895 -2.9136382 -3.4952942 0.1188680 -0.0677598 -0.0737355
in kB -0.4345625 -0.3890138 -0.4666734 0.0158706 -0.0090469 -0.0098448
external PRESSURE = -0.4300832 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.971E+02 -.589E+02 -.818E+02 0.977E+02 0.597E+02 0.799E+02 -.694E+00 -.724E+00 0.193E+01 0.921E-03 -.695E-03 -.404E-03
-.451E+02 0.297E+02 0.771E+02 0.435E+02 -.314E+02 -.761E+02 0.156E+01 0.168E+01 -.107E+01 0.220E-02 0.209E-03 -.102E-03
-.125E+03 -.128E+03 0.166E+02 0.126E+03 0.128E+03 -.166E+02 -.666E+00 -.531E+00 -.311E-01 0.454E-03 -.678E-03 -.285E-03
0.677E+02 0.169E+03 -.790E+02 -.718E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.295E+01 0.416E-04 -.631E-03 -.178E-03
-.499E+02 -.113E+03 0.116E+02 0.510E+02 0.117E+03 -.120E+02 -.109E+01 -.425E+01 0.397E+00 -.547E-03 -.260E-02 -.256E-02
0.112E+03 -.163E+03 -.123E+00 -.115E+03 0.169E+03 -.344E+00 0.302E+01 -.641E+01 0.475E+00 -.121E-02 0.147E-02 0.472E-03
-.136E+02 0.260E+02 0.700E+02 0.137E+02 -.286E+02 -.749E+02 -.688E-01 0.262E+01 0.490E+01 0.270E-03 -.253E-04 -.473E-04
-.464E+02 -.353E+02 0.457E+02 0.495E+02 0.375E+02 -.499E+02 -.313E+01 -.219E+01 0.422E+01 -.942E-06 -.852E-04 0.804E-04
-.234E+02 -.462E+02 -.474E+02 0.237E+02 0.490E+02 0.524E+02 -.222E+00 -.278E+01 -.498E+01 0.964E-04 -.131E-03 -.840E-04
-.278E+02 0.736E+02 -.178E+02 0.308E+02 -.784E+02 0.186E+02 -.302E+01 0.476E+01 -.787E+00 0.262E-03 -.398E-03 0.128E-03
0.271E+02 0.687E+01 -.710E+02 -.290E+02 -.511E+01 0.760E+02 0.186E+01 -.177E+01 -.498E+01 -.214E-03 0.286E-04 0.311E-03
0.582E+02 0.408E+02 0.285E+02 -.627E+02 -.419E+02 -.317E+02 0.447E+01 0.115E+01 0.326E+01 -.203E-03 -.284E-03 -.258E-03
-.596E+02 0.693E+01 0.597E+00 0.645E+02 -.831E+01 -.536E+00 -.489E+01 0.138E+01 -.606E-01 -.247E-03 -.284E-03 0.230E-03
0.623E+01 -.380E+02 0.529E+02 -.691E+01 0.405E+02 -.575E+02 0.682E+00 -.256E+01 0.460E+01 -.242E-03 -.262E-03 0.125E-03
0.515E+01 -.462E+02 -.456E+02 -.572E+01 0.495E+02 0.497E+02 0.568E+00 -.329E+01 -.415E+01 0.115E-03 -.927E-04 0.900E-04
0.775E+02 -.140E+02 0.795E+01 -.832E+02 0.136E+02 -.865E+01 0.566E+01 0.465E+00 0.692E+00 -.224E-03 0.166E-03 0.136E-03
0.552E+01 -.542E+02 -.565E+02 -.456E+01 0.571E+02 0.613E+02 -.962E+00 -.290E+01 -.470E+01 -.142E-03 0.370E-03 0.317E-05
-.281E+01 -.553E+02 0.505E+02 0.492E+01 0.581E+02 -.548E+02 -.211E+01 -.285E+01 0.435E+01 -.607E-04 0.276E-03 -.173E-03
-.156E+03 0.119E+03 0.498E+02 0.182E+03 -.126E+03 -.692E+02 -.261E+02 0.764E+01 0.193E+02 0.183E-02 0.122E-02 -.195E-02
0.128E+03 0.165E+03 -.140E+02 -.151E+03 -.201E+03 0.173E+02 0.224E+02 0.358E+02 -.330E+01 0.451E-02 -.317E-02 0.813E-03
0.141E+03 0.562E+02 -.160E+02 -.158E+03 -.846E+02 0.151E+02 0.170E+02 0.284E+02 0.849E+00 -.149E-02 -.149E-02 -.951E-03
-----------------------------------------------------------------------------------------------
-.184E+02 -.587E+02 -.180E+02 0.284E-13 0.000E+00 0.302E-13 0.184E+02 0.587E+02 0.180E+02 0.612E-02 -.709E-02 -.460E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74115 10.23060 10.71298 -0.018867 -0.004535 0.017657
6.81539 10.95180 9.36644 -0.002731 -0.021783 -0.016802
7.54870 12.06111 9.52965 0.041121 0.053009 -0.026914
5.02797 7.63456 11.27432 -0.008189 -0.000794 0.010131
24.52361 10.16361 9.69158 -0.003972 0.016907 -0.029536
3.59460 11.93768 10.50093 0.020408 -0.009577 0.009180
6.82687 10.43667 8.39610 0.006162 0.000887 0.003522
8.15084 12.48463 8.71855 -0.021921 -0.021359 0.030508
7.58645 12.59472 10.48470 -0.006422 -0.005240 -0.009285
5.61395 6.71672 11.42506 -0.012777 0.020993 -0.012234
4.66921 7.99657 12.25207 0.013662 -0.009976 -0.025227
4.15786 7.41281 10.63698 0.009684 0.005424 0.014758
25.60340 9.86112 9.70475 0.007688 -0.000671 0.000180
24.38627 10.70725 8.72852 0.001285 -0.011412 0.018116
24.41016 10.85725 10.55528 -0.002057 0.001241 0.006584
2.50867 11.84508 10.36789 -0.006653 -0.000943 -0.004755
3.79305 12.50142 11.42713 -0.004557 -0.009713 0.000654
4.01745 12.49124 9.64652 -0.004021 0.003681 0.005681
5.87284 8.59513 10.62983 -0.007106 -0.012978 0.002758
23.79131 9.02263 9.79688 -0.002953 -0.010186 0.001949
4.13377 10.61347 10.57480 0.002217 0.017027 0.003074
-----------------------------------------------------------------------------------
total drift: -0.010265 -0.018900 0.000229
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7429252992 eV
energy without entropy= -111.7241509666 energy(sigma->0) = -111.73666719
d Force = 0.1537722E-05[-0.770E-04, 0.800E-04] d Energy =-0.1056896E-04 0.121E-04
d Force = 0.1423741E+00[ 0.143E+00, 0.142E+00] d Ewald = 0.1423743E+00-0.188E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1105717E-04 (-0.5804754E-03)
number of electron 54.0000011 magnetization 1.7425656
augmentation part 2.3906693 magnetization 0.1730673
free energy = -0.111742931215E+03 energy without entropy= -0.111724447768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2961488E-04 (-0.1493348E-04)
number of electron 54.0000011 magnetization 1.7424674
augmentation part 2.3911596 magnetization 0.1787396
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3507
0.3507
free energy = -0.111742960830E+03 energy without entropy= -0.111723675218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1388568E-04 (-0.1651269E-05)
number of electron 54.0000011 magnetization 1.7424049
augmentation part 2.3909424 magnetization 0.1771145
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4721
0.4721 0.4721
free energy = -0.111742974715E+03 energy without entropy= -0.111723990637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7492756E-05 (-0.1211389E-05)
number of electron 54.0000011 magnetization 1.7424049
augmentation part 2.3909424 magnetization 0.1771145
free energy = -0.111742982208E+03 energy without entropy= -0.111724469035E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3518 2 -59.1250 3 -59.3998 4 -60.0143 5 -59.2690
6 -60.0895 7 -42.5386 8 -42.5442 9 -42.5537 10 -42.2530
11 -42.3178 12 -42.2269 13 -42.1657 14 -41.4702 15 -41.4918
16 -42.3570 17 -42.3624 18 -42.3430 19 -81.0697 20 -79.6952
21 -81.0911
E-fermi : -4.5644 XC(G=0): -0.2828 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9295 1.00000
2 -25.4730 1.00000
3 -24.4512 1.00000
4 -19.3846 1.00000
5 -17.5360 1.00000
6 -17.1565 1.00000
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8 -14.7394 1.00000
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16 -10.7309 1.00000
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19 -9.5454 1.00000
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21 -8.1880 1.00000
22 -7.8703 1.00000
23 -7.8193 1.00000
24 -7.3775 1.00000
25 -7.2638 1.00000
26 -6.4554 1.00000
27 -5.3945 1.00000
28 -4.6652 0.87241
29 -2.1116 -0.00000
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51 0.6133 -0.00000
52 0.6335 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8380 1.00000
2 -25.3826 1.00000
3 -23.5566 1.00000
4 -19.3432 1.00000
5 -17.5068 1.00000
6 -17.1362 1.00000
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19 -9.1142 1.00000
20 -8.8654 1.00000
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22 -7.7837 1.00000
23 -7.7298 1.00000
24 -7.3323 1.00000
25 -7.1693 1.00000
26 -4.9898 1.00520
27 -4.4616 0.12240
28 -3.1551 -0.00000
29 -2.0456 -0.00000
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48 0.6007 -0.00000
49 0.6108 -0.00000
50 0.6421 -0.00000
51 0.6620 -0.00000
52 0.6919 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.006
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0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
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0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
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pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
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total augmentation occupancy for first ion, spin component: 1
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-1.547 0.956 -0.458 2.595 -0.502 0.150 -0.585 0.162
-1.639 1.155 -0.459 -0.502 4.964 0.219 0.162 -1.550
0.660 -0.419 -1.623 0.150 0.219 0.543 -0.041 -0.091
0.496 -0.251 0.151 -0.585 0.162 -0.041 0.156 -0.045
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1073.15116 1779.81757 184.73601 201.19849 -338.80331 -318.13116
Hartree 1718.70370 2179.73126 1041.99818 103.30561 -273.89954 -228.24381
E(xc) -214.41241 -213.32885 -214.34979 0.75258 0.00766 -0.32584
Local -3357.53244 -4498.84827 -1820.03250 -297.15801 610.32371 540.09902
n-local -86.08575 -84.18982 -95.21329 -1.82313 -3.04877 -1.58128
augment 13.16801 12.09188 16.49887 0.24924 0.60894 0.33458
Kinetic 848.80670 820.85835 881.93877 -6.41866 4.73782 7.77684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2568746 -2.9237204 -3.4796059 0.1061312 -0.0734865 -0.0716554
in kB -0.4348409 -0.3903599 -0.4645788 0.0141701 -0.0098115 -0.0095671
external PRESSURE = -0.4299265 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.971E+02 -.589E+02 -.818E+02 0.978E+02 0.596E+02 0.799E+02 -.694E+00 -.732E+00 0.191E+01 -.930E-03 -.233E-02 -.358E-02
-.451E+02 0.296E+02 0.772E+02 0.436E+02 -.313E+02 -.761E+02 0.156E+01 0.169E+01 -.106E+01 0.852E-02 0.350E-02 -.570E-02
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0.677E+02 0.169E+03 -.790E+02 -.719E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.295E+01 -.318E-02 -.616E-02 -.268E-03
-.499E+02 -.113E+03 0.115E+02 0.510E+02 0.117E+03 -.119E+02 -.109E+01 -.425E+01 0.397E+00 -.890E-02 -.210E-01 -.210E-02
0.112E+03 -.163E+03 -.691E-01 -.115E+03 0.169E+03 -.402E+00 0.302E+01 -.641E+01 0.477E+00 -.957E-02 0.655E-02 0.170E-02
-.136E+02 0.260E+02 0.700E+02 0.137E+02 -.286E+02 -.749E+02 -.657E-01 0.262E+01 0.490E+01 0.151E-02 -.799E-03 -.168E-02
-.464E+02 -.353E+02 0.457E+02 0.496E+02 0.375E+02 -.499E+02 -.313E+01 -.219E+01 0.423E+01 0.131E-02 0.391E-03 -.130E-02
-.235E+02 -.462E+02 -.474E+02 0.237E+02 0.490E+02 0.524E+02 -.222E+00 -.278E+01 -.499E+01 0.867E-03 0.199E-02 -.376E-03
-.278E+02 0.736E+02 -.178E+02 0.309E+02 -.784E+02 0.186E+02 -.302E+01 0.476E+01 -.790E+00 0.176E-03 -.187E-02 -.331E-03
0.272E+02 0.686E+01 -.710E+02 -.290E+02 -.509E+01 0.760E+02 0.187E+01 -.177E+01 -.499E+01 -.822E-03 -.110E-02 0.138E-02
0.582E+02 0.408E+02 0.285E+02 -.627E+02 -.420E+02 -.317E+02 0.447E+01 0.115E+01 0.326E+01 -.153E-02 -.749E-03 -.577E-03
-.596E+02 0.696E+01 0.603E+00 0.645E+02 -.834E+01 -.545E+00 -.489E+01 0.138E+01 -.600E-01 -.356E-02 -.140E-02 0.405E-03
0.622E+01 -.380E+02 0.529E+02 -.690E+01 0.406E+02 -.575E+02 0.681E+00 -.256E+01 0.461E+01 -.129E-02 -.264E-02 0.122E-02
0.514E+01 -.462E+02 -.456E+02 -.571E+01 0.495E+02 0.497E+02 0.568E+00 -.329E+01 -.415E+01 -.330E-03 -.346E-02 -.206E-02
0.775E+02 -.140E+02 0.794E+01 -.832E+02 0.136E+02 -.863E+01 0.566E+01 0.466E+00 0.691E+00 -.176E-02 0.943E-03 0.244E-03
0.550E+01 -.542E+02 -.565E+02 -.454E+01 0.571E+02 0.612E+02 -.963E+00 -.290E+01 -.470E+01 -.215E-02 0.105E-02 0.787E-03
-.279E+01 -.553E+02 0.505E+02 0.490E+01 0.581E+02 -.549E+02 -.211E+01 -.285E+01 0.436E+01 -.120E-02 0.182E-02 -.175E-03
-.156E+03 0.119E+03 0.499E+02 0.182E+03 -.126E+03 -.692E+02 -.261E+02 0.764E+01 0.194E+02 0.108E-02 -.749E-02 -.883E-02
0.128E+03 0.165E+03 -.140E+02 -.151E+03 -.201E+03 0.173E+02 0.224E+02 0.357E+02 -.329E+01 0.131E-01 -.295E-02 0.620E-03
0.141E+03 0.562E+02 -.161E+02 -.158E+03 -.846E+02 0.152E+02 0.170E+02 0.284E+02 0.836E+00 -.215E-01 -.283E-02 -.118E-01
-----------------------------------------------------------------------------------------------
-.184E+02 -.586E+02 -.180E+02 -.568E-13 -.995E-13 0.302E-13 0.184E+02 0.587E+02 0.180E+02 -.267E-01 -.366E-01 -.371E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74132 10.23046 10.71330 -0.014863 -0.003042 0.015388
6.81522 10.95183 9.36624 0.003540 -0.006493 -0.006584
7.54884 12.06131 9.52983 0.020420 0.025565 -0.026908
5.02793 7.63450 11.27446 -0.006296 0.000321 0.007384
24.52356 10.16391 9.69160 -0.003570 0.009789 -0.009731
3.59488 11.93755 10.50067 0.018560 -0.008121 0.007260
6.82609 10.43730 8.39577 0.007158 -0.001114 -0.000765
8.15028 12.48495 8.71901 -0.012299 -0.014436 0.018565
7.58662 12.59405 10.48497 -0.004921 0.000296 -0.000616
5.61402 6.71702 11.42575 -0.010381 0.016161 -0.011132
4.66873 7.99678 12.25170 0.011638 -0.008247 -0.019326
4.15828 7.41226 10.63692 0.006005 0.004672 0.012019
25.60331 9.86092 9.70455 0.005520 -0.000593 -0.001772
24.38655 10.70718 8.72874 0.000323 -0.008067 0.008224
24.41020 10.85755 10.55540 -0.002246 0.002003 0.003476
2.50895 11.84476 10.36796 -0.007579 0.000060 -0.004474
3.79359 12.50175 11.42646 -0.004590 -0.008108 0.002339
4.01735 12.49069 9.64582 -0.003331 0.004053 0.005404
5.87281 8.59490 10.62997 -0.006096 -0.008288 0.000502
23.79093 9.02288 9.79677 -0.000183 -0.008146 -0.001382
4.13402 10.61356 10.57508 0.003189 0.011733 0.002128
-----------------------------------------------------------------------------------
total drift: -0.011817 -0.018544 0.001710
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7429822081 eV
energy without entropy= -111.7244690350 energy(sigma->0) = -111.73681115
d Force = 0.2165378E-04[ 0.558E-05, 0.377E-04] d Energy = 0.5690890E-04-0.353E-04
d Force =-0.6993155E-01[-0.698E-01,-0.701E-01] d Ewald =-0.6993157E-01 0.227E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 1) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3028844E-04 (-0.1657113E-03)
number of electron 54.0000011 magnetization 1.7423947
augmentation part 2.3908304 magnetization 0.1760485
free energy = -0.111743005004E+03 energy without entropy= -0.111724134755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7311297E-05 (-0.4621725E-05)
number of electron 54.0000011 magnetization 1.7423947
augmentation part 2.3908304 magnetization 0.1760485
free energy = -0.111743012315E+03 energy without entropy= -0.111724257222E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3518 2 -59.1250 3 -59.3996 4 -60.0138 5 -59.2687
6 -60.0895 7 -42.5376 8 -42.5463 9 -42.5502 10 -42.2527
11 -42.3183 12 -42.2270 13 -42.1656 14 -41.4707 15 -41.4901
16 -42.3557 17 -42.3635 18 -42.3420 19 -81.0696 20 -79.6956
21 -81.0920
E-fermi : -4.5646 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 -25.9298 1.00000
2 -25.4733 1.00000
3 -24.4514 1.00000
4 -19.3843 1.00000
5 -17.5359 1.00000
6 -17.1565 1.00000
7 -15.7160 1.00000
8 -14.7388 1.00000
9 -13.3665 1.00000
10 -12.2543 1.00000
11 -11.9321 1.00000
12 -11.4272 1.00000
13 -11.3464 1.00000
14 -11.1660 1.00000
15 -10.9362 1.00000
16 -10.7307 1.00000
17 -10.4053 1.00000
18 -10.3532 1.00000
19 -9.5456 1.00000
20 -9.0497 1.00000
21 -8.1882 1.00000
22 -7.8704 1.00000
23 -7.8193 1.00000
24 -7.3774 1.00000
25 -7.2640 1.00000
26 -6.4551 1.00000
27 -5.3945 1.00000
28 -4.6650 0.87117
29 -2.1115 -0.00000
30 -0.7226 -0.00000
31 -0.5907 -0.00000
32 -0.3385 -0.00000
33 -0.2345 -0.00000
34 -0.1154 -0.00000
35 -0.0801 -0.00000
36 0.1261 -0.00000
37 0.1563 -0.00000
38 0.2073 -0.00000
39 0.2598 -0.00000
40 0.2951 -0.00000
41 0.3269 -0.00000
42 0.3561 -0.00000
43 0.4247 -0.00000
44 0.4546 -0.00000
45 0.4675 -0.00000
46 0.5108 -0.00000
47 0.5432 -0.00000
48 0.5535 -0.00000
49 0.5702 -0.00000
50 0.5951 -0.00000
51 0.6166 -0.00000
52 0.6343 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8383 1.00000
2 -25.3830 1.00000
3 -23.5572 1.00000
4 -19.3428 1.00000
5 -17.5068 1.00000
6 -17.1362 1.00000
7 -15.3898 1.00000
8 -14.6677 1.00000
9 -13.2643 1.00000
10 -12.2048 1.00000
11 -11.8657 1.00000
12 -11.3735 1.00000
13 -11.3133 1.00000
14 -11.1289 1.00000
15 -10.9209 1.00000
16 -10.3537 1.00000
17 -10.2578 1.00000
18 -10.0811 1.00000
19 -9.1144 1.00000
20 -8.8652 1.00000
21 -8.0083 1.00000
22 -7.7838 1.00000
23 -7.7299 1.00000
24 -7.3321 1.00000
25 -7.1697 1.00000
26 -4.9898 1.00521
27 -4.4623 0.12362
28 -3.1549 -0.00000
29 -2.0455 -0.00000
30 -0.6190 -0.00000
31 -0.4807 -0.00000
32 -0.2749 -0.00000
33 -0.1460 -0.00000
34 -0.0628 -0.00000
35 0.0919 -0.00000
36 0.1726 -0.00000
37 0.2191 -0.00000
38 0.2837 -0.00000
39 0.3069 -0.00000
40 0.3555 -0.00000
41 0.3895 -0.00000
42 0.4071 -0.00000
43 0.4699 -0.00000
44 0.4919 -0.00000
45 0.5071 -0.00000
46 0.5484 -0.00000
47 0.5857 -0.00000
48 0.5966 -0.00000
49 0.6078 -0.00000
50 0.6406 -0.00000
51 0.6564 -0.00000
52 0.6901 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.176 -4.579 -1.687 -1.548 -1.638 0.660 0.496 0.650
-4.579 2.584 1.184 0.957 1.155 -0.419 -0.251 -0.415
-1.687 1.184 5.107 -0.457 -0.459 -1.623 0.150 0.219
-1.548 0.957 -0.457 2.595 -0.502 0.150 -0.584 0.161
-1.638 1.155 -0.459 -0.502 4.964 0.219 0.162 -1.550
0.660 -0.419 -1.623 0.150 0.219 0.543 -0.041 -0.091
0.496 -0.251 0.150 -0.584 0.162 -0.041 0.156 -0.045
0.650 -0.415 0.219 0.161 -1.550 -0.091 -0.045 0.510
total augmentation occupancy for first ion, spin component: 2
0.564 -0.356 0.015 -0.050 0.018 -0.012 -0.018 -0.010
-0.356 0.290 0.068 0.258 0.055 -0.002 -0.009 -0.002
0.015 0.068 0.158 0.159 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.159 0.561 0.135 -0.005 -0.050 -0.003
0.018 0.055 0.055 0.135 0.142 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1073.12982 1779.88863 184.65528 201.12199 -338.76249 -318.23957
Hartree 1718.72682 2179.70296 1041.90562 103.28052 -273.84790 -228.31278
E(xc) -214.41182 -213.32783 -214.34902 0.75225 0.00814 -0.32638
Local -3357.54441 -4498.88658 -1819.83154 -297.04992 610.21660 540.29478
n-local -86.09142 -84.19821 -95.22044 -1.82022 -3.05375 -1.57626
augment 13.17130 12.09451 16.50042 0.24765 0.61067 0.33174
Kinetic 848.82117 820.86359 881.92759 -6.42657 4.75225 7.75704
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2544051 -2.9187868 -3.4679357 0.1057018 -0.0764735 -0.0714320
in kB -0.4345112 -0.3897012 -0.4630207 0.0141127 -0.0102103 -0.0095372
external PRESSURE = -0.4290777 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.971E+02 -.589E+02 -.818E+02 0.978E+02 0.596E+02 0.799E+02 -.687E+00 -.725E+00 0.192E+01 -.495E-03 0.342E-03 -.139E-03
-.451E+02 0.296E+02 0.771E+02 0.436E+02 -.313E+02 -.761E+02 0.156E+01 0.169E+01 -.106E+01 -.959E-03 0.294E-02 0.105E-02
-.125E+03 -.128E+03 0.166E+02 0.126E+03 0.128E+03 -.166E+02 -.675E+00 -.542E+00 -.253E-01 -.181E-02 -.448E-03 0.376E-02
0.677E+02 0.169E+03 -.790E+02 -.719E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.295E+01 0.138E-03 -.418E-03 -.232E-03
-.499E+02 -.113E+03 0.116E+02 0.510E+02 0.117E+03 -.120E+02 -.109E+01 -.425E+01 0.397E+00 -.913E-03 -.177E-02 -.585E-02
0.112E+03 -.163E+03 -.957E-01 -.115E+03 0.169E+03 -.372E+00 0.301E+01 -.641E+01 0.475E+00 -.133E-02 0.230E-03 -.157E-02
-.136E+02 0.260E+02 0.700E+02 0.137E+02 -.286E+02 -.749E+02 -.674E-01 0.262E+01 0.490E+01 -.375E-03 0.211E-03 -.304E-03
-.464E+02 -.353E+02 0.457E+02 0.496E+02 0.375E+02 -.499E+02 -.313E+01 -.219E+01 0.423E+01 0.138E-03 0.368E-03 -.587E-04
-.234E+02 -.462E+02 -.474E+02 0.237E+02 0.490E+02 0.524E+02 -.221E+00 -.278E+01 -.498E+01 -.376E-05 -.443E-03 -.109E-03
-.278E+02 0.736E+02 -.178E+02 0.309E+02 -.784E+02 0.186E+02 -.302E+01 0.476E+01 -.788E+00 0.217E-03 -.364E-03 0.237E-03
0.271E+02 0.686E+01 -.710E+02 -.290E+02 -.510E+01 0.760E+02 0.187E+01 -.177E+01 -.499E+01 -.317E-03 0.123E-03 0.437E-03
0.582E+02 0.408E+02 0.285E+02 -.627E+02 -.419E+02 -.317E+02 0.448E+01 0.115E+01 0.326E+01 -.206E-03 -.237E-03 -.230E-03
-.596E+02 0.694E+01 0.596E+00 0.645E+02 -.832E+01 -.538E+00 -.489E+01 0.138E+01 -.612E-01 -.489E-03 0.921E-04 0.146E-03
0.622E+01 -.380E+02 0.529E+02 -.690E+01 0.406E+02 -.575E+02 0.682E+00 -.256E+01 0.461E+01 -.530E-03 -.153E-03 -.158E-03
0.514E+01 -.462E+02 -.456E+02 -.571E+01 0.495E+02 0.497E+02 0.568E+00 -.329E+01 -.415E+01 0.433E-03 -.311E-03 -.728E-03
0.775E+02 -.140E+02 0.795E+01 -.832E+02 0.136E+02 -.864E+01 0.565E+01 0.465E+00 0.692E+00 0.510E-03 -.406E-04 -.769E-04
0.551E+01 -.542E+02 -.565E+02 -.456E+01 0.571E+02 0.612E+02 -.962E+00 -.290E+01 -.470E+01 0.226E-04 0.842E-04 -.312E-03
-.280E+01 -.553E+02 0.505E+02 0.491E+01 0.581E+02 -.549E+02 -.211E+01 -.285E+01 0.435E+01 -.252E-03 -.314E-03 -.487E-05
-.156E+03 0.119E+03 0.498E+02 0.182E+03 -.126E+03 -.692E+02 -.261E+02 0.764E+01 0.194E+02 0.517E-03 -.693E-03 0.357E-03
0.128E+03 0.165E+03 -.140E+02 -.151E+03 -.201E+03 0.173E+02 0.224E+02 0.357E+02 -.330E+01 -.816E-02 0.753E-02 -.181E-02
0.141E+03 0.562E+02 -.160E+02 -.158E+03 -.846E+02 0.152E+02 0.170E+02 0.284E+02 0.846E+00 -.864E-03 -.139E-02 0.139E-02
-----------------------------------------------------------------------------------------------
-.184E+02 -.587E+02 -.180E+02 -.284E-13 -.995E-13 -.338E-13 0.184E+02 0.587E+02 0.180E+02 -.147E-01 0.534E-02 -.421E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74114 10.23052 10.71322 -0.013609 -0.005221 0.012450
6.81533 10.95178 9.36631 0.005394 -0.005711 -0.008759
7.54889 12.06136 9.52957 0.017699 0.026308 -0.015488
5.02791 7.63453 11.27443 -0.005564 -0.000189 0.004529
24.52356 10.16381 9.69153 -0.002706 0.009331 -0.006442
3.59485 11.93757 10.50085 0.011339 -0.006307 0.005825
6.82655 10.43696 8.39594 0.006169 -0.001140 0.000311
8.15050 12.48469 8.71888 -0.010736 -0.012936 0.015544
7.58650 12.59441 10.48483 -0.005238 -0.002620 -0.007207
5.61392 6.71696 11.42531 -0.010145 0.015664 -0.010707
4.66906 7.99662 12.25178 0.010413 -0.007195 -0.017414
4.15810 7.41258 10.63703 0.005720 0.004353 0.011931
25.60339 9.86102 9.70465 0.004610 -0.000225 -0.003699
24.38640 10.70717 8.72867 0.001007 -0.009784 0.009163
24.41016 10.85740 10.55536 -0.003213 0.003051 0.002571
2.50875 11.84493 10.36790 -0.002898 -0.000207 -0.003950
3.79328 12.50153 11.42683 -0.004034 -0.008021 0.002458
4.01738 12.49101 9.64623 -0.002945 0.003963 0.004844
5.87279 8.59497 10.62990 -0.005830 -0.008245 0.002684
23.79113 9.02270 9.79682 0.001062 -0.006240 -0.003108
4.13391 10.61359 10.57494 0.003503 0.011371 0.004464
-----------------------------------------------------------------------------------
total drift: -0.007763 -0.018723 0.003494
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7430123150 eV
energy without entropy= -111.7242572215 energy(sigma->0) = -111.73676062
d Force = 0.3013355E-04[ 0.269E-04, 0.333E-04] d Energy = 0.3010698E-04 0.266E-07
d Force = 0.3101544E-01[ 0.311E-01, 0.310E-01] d Ewald = 0.3101544E-01 0.330E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000030 1 .order -0.000030 -0.000033 -0.000027
(g-gl).g = 0.357E-03 g.g = 0.285E-03 gl.gl = 0.505E-03
g(Force) = 0.285E-03 g(Stress)= 0.000E+00 ortho =-0.330E-04
gamma = 0.70713
trial = 0.12720
opt step = 0.50880 (harmonic = 0.66208) maximal distance =0.00181650
next E = -111.743069 (d E = -0.00009)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4847074E-04 (-0.1496735E-02)
number of electron 54.0000010 magnetization 1.7423373
augmentation part 2.3907506 magnetization 0.1760166
free energy = -0.111743053474E+03 energy without entropy= -0.111724197948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 2) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6348673E-06 (-0.2761458E-04)
number of electron 54.0000010 magnetization 1.7423109
augmentation part 2.3908159 magnetization 0.1756128
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8186
0.8186
free energy = -0.111743054109E+03 energy without entropy= -0.111724259837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 3) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1457722E-04 (-0.1867559E-05)
number of electron 54.0000010 magnetization 1.7424121
augmentation part 2.3906360 magnetization 0.1736345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7539
0.8224 0.6855
free energy = -0.111743068687E+03 energy without entropy= -0.111724504532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 4) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9693128E-05 (-0.2206077E-05)
number of electron 54.0000010 magnetization 1.7424121
augmentation part 2.3906360 magnetization 0.1736345
free energy = -0.111743078380E+03 energy without entropy= -0.111723957566E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3510 2 -59.1245 3 -59.3998 4 -60.0129 5 -59.2701
6 -60.0909 7 -42.5352 8 -42.5497 9 -42.5433 10 -42.2531
11 -42.3205 12 -42.2269 13 -42.1661 14 -41.4707 15 -41.4886
16 -42.3515 17 -42.3640 18 -42.3419 19 -81.0687 20 -79.6994
21 -81.0924
E-fermi : -4.5643 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 -25.9304 1.00000
2 -25.4738 1.00000
3 -24.4551 1.00000
4 -19.3831 1.00000
5 -17.5358 1.00000
6 -17.1565 1.00000
7 -15.7165 1.00000
8 -14.7375 1.00000
9 -13.3661 1.00000
10 -12.2544 1.00000
11 -11.9317 1.00000
12 -11.4277 1.00000
13 -11.3461 1.00000
14 -11.1664 1.00000
15 -10.9357 1.00000
16 -10.7324 1.00000
17 -10.4027 1.00000
18 -10.3535 1.00000
19 -9.5482 1.00000
20 -9.0492 1.00000
21 -8.1887 1.00000
22 -7.8706 1.00000
23 -7.8192 1.00000
24 -7.3768 1.00000
25 -7.2646 1.00000
26 -6.4582 1.00000
27 -5.3965 1.00000
28 -4.6642 0.86989
29 -2.1114 -0.00000
30 -0.7235 -0.00000
31 -0.5918 -0.00000
32 -0.3404 -0.00000
33 -0.2346 -0.00000
34 -0.1163 -0.00000
35 -0.0826 -0.00000
36 0.1194 -0.00000
37 0.1518 -0.00000
38 0.2027 -0.00000
39 0.2543 -0.00000
40 0.2899 -0.00000
41 0.3182 -0.00000
42 0.3504 -0.00000
43 0.4166 -0.00000
44 0.4487 -0.00000
45 0.4658 -0.00000
46 0.5052 -0.00000
47 0.5377 -0.00000
48 0.5496 -0.00000
49 0.5648 -0.00000
50 0.5896 -0.00000
51 0.6114 -0.00000
52 0.6307 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8388 1.00000
2 -25.3834 1.00000
3 -23.5596 1.00000
4 -19.3417 1.00000
5 -17.5067 1.00000
6 -17.1362 1.00000
7 -15.3899 1.00000
8 -14.6663 1.00000
9 -13.2640 1.00000
10 -12.2050 1.00000
11 -11.8653 1.00000
12 -11.3740 1.00000
13 -11.3130 1.00000
14 -11.1293 1.00000
15 -10.9205 1.00000
16 -10.3509 1.00000
17 -10.2582 1.00000
18 -10.0816 1.00000
19 -9.1167 1.00000
20 -8.8646 1.00000
21 -8.0088 1.00000
22 -7.7837 1.00000
23 -7.7298 1.00000
24 -7.3316 1.00000
25 -7.1701 1.00000
26 -4.9916 1.00501
27 -4.4625 0.12510
28 -3.1528 -0.00000
29 -2.0453 -0.00000
30 -0.6185 -0.00000
31 -0.4803 -0.00000
32 -0.2747 -0.00000
33 -0.1442 -0.00000
34 -0.0592 -0.00000
35 0.0963 -0.00000
36 0.1816 -0.00000
37 0.2215 -0.00000
38 0.2899 -0.00000
39 0.3131 -0.00000
40 0.3663 -0.00000
41 0.3947 -0.00000
42 0.4162 -0.00000
43 0.4766 -0.00000
44 0.4999 -0.00000
45 0.5152 -0.00000
46 0.5557 -0.00000
47 0.5972 -0.00000
48 0.6069 -0.00000
49 0.6153 -0.00000
50 0.6527 -0.00000
51 0.6660 -0.00000
52 0.6969 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.000
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.000 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.000 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.179 -4.581 -1.685 -1.548 -1.640 0.659 0.496 0.651
-4.581 2.585 1.183 0.957 1.156 -0.419 -0.251 -0.416
-1.685 1.183 5.106 -0.457 -0.460 -1.623 0.150 0.220
-1.548 0.957 -0.457 2.596 -0.501 0.150 -0.584 0.161
-1.640 1.156 -0.460 -0.501 4.968 0.220 0.162 -1.551
0.659 -0.419 -1.623 0.150 0.220 0.543 -0.041 -0.091
0.496 -0.251 0.150 -0.584 0.162 -0.041 0.156 -0.045
0.651 -0.416 0.220 0.161 -1.551 -0.091 -0.045 0.510
total augmentation occupancy for first ion, spin component: 2
0.564 -0.356 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.356 0.291 0.068 0.258 0.055 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.160 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.160 0.562 0.135 -0.005 -0.050 -0.003
0.017 0.055 0.055 0.135 0.142 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1073.06569 1780.10114 184.41314 200.89226 -338.64013 -318.56450
Hartree 1718.73610 2179.70571 1041.74100 103.21150 -273.77689 -228.43412
E(xc) -214.41089 -213.32533 -214.34756 0.75167 0.00873 -0.32734
Local -3357.51327 -4499.07011 -1819.40676 -296.76583 610.06676 540.64841
n-local -86.09462 -84.20505 -95.22824 -1.81840 -3.04372 -1.59405
augment 13.17613 12.09723 16.50349 0.24706 0.60700 0.33850
Kinetic 848.84460 820.84955 881.92601 -6.42070 4.71415 7.83684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2521124 -2.9027184 -3.4547731 0.0975509 -0.0641030 -0.0962448
in kB -0.4342051 -0.3875558 -0.4612633 0.0130245 -0.0085587 -0.0128501
external PRESSURE = -0.4276747 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.971E+02 -.590E+02 -.818E+02 0.978E+02 0.597E+02 0.799E+02 -.675E+00 -.717E+00 0.193E+01 0.343E-03 0.188E-02 0.497E-02
-.451E+02 0.296E+02 0.770E+02 0.436E+02 -.313E+02 -.760E+02 0.156E+01 0.169E+01 -.107E+01 -.723E-02 -.292E-02 0.942E-02
-.125E+03 -.128E+03 0.166E+02 0.126E+03 0.128E+03 -.166E+02 -.676E+00 -.541E+00 -.886E-02 -.605E-02 -.596E-02 0.756E-02
0.677E+02 0.169E+03 -.790E+02 -.718E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.295E+01 0.368E-02 0.721E-02 -.396E-03
-.499E+02 -.113E+03 0.116E+02 0.510E+02 0.117E+03 -.121E+02 -.109E+01 -.425E+01 0.400E+00 0.112E-01 0.239E-01 0.351E-02
0.112E+03 -.163E+03 -.183E+00 -.115E+03 0.169E+03 -.283E+00 0.300E+01 -.641E+01 0.469E+00 0.831E-02 -.794E-02 -.461E-03
-.137E+02 0.261E+02 0.699E+02 0.137E+02 -.287E+02 -.748E+02 -.729E-01 0.262E+01 0.490E+01 -.131E-02 0.612E-03 0.183E-02
-.465E+02 -.353E+02 0.457E+02 0.496E+02 0.375E+02 -.499E+02 -.314E+01 -.219E+01 0.423E+01 -.690E-03 -.188E-03 0.631E-03
-.234E+02 -.462E+02 -.474E+02 0.236E+02 0.490E+02 0.523E+02 -.217E+00 -.277E+01 -.497E+01 -.106E-02 -.233E-02 0.781E-03
-.278E+02 0.736E+02 -.177E+02 0.308E+02 -.784E+02 0.185E+02 -.302E+01 0.477E+01 -.782E+00 0.149E-03 0.154E-02 0.459E-03
0.271E+02 0.688E+01 -.711E+02 -.289E+02 -.512E+01 0.761E+02 0.186E+01 -.177E+01 -.499E+01 0.623E-03 0.158E-02 -.909E-03
0.583E+02 0.408E+02 0.285E+02 -.628E+02 -.419E+02 -.317E+02 0.448E+01 0.115E+01 0.326E+01 0.135E-02 0.788E-03 0.318E-03
-.596E+02 0.691E+01 0.578E+00 0.645E+02 -.829E+01 -.518E+00 -.489E+01 0.138E+01 -.635E-01 0.381E-02 0.169E-02 -.142E-03
0.625E+01 -.380E+02 0.529E+02 -.693E+01 0.406E+02 -.575E+02 0.684E+00 -.256E+01 0.461E+01 0.129E-02 0.338E-02 -.187E-02
0.515E+01 -.462E+02 -.456E+02 -.572E+01 0.495E+02 0.497E+02 0.568E+00 -.329E+01 -.415E+01 0.616E-03 0.378E-02 0.228E-02
0.775E+02 -.141E+02 0.797E+01 -.831E+02 0.136E+02 -.867E+01 0.565E+01 0.461E+00 0.694E+00 0.193E-02 -.104E-02 0.705E-04
0.555E+01 -.542E+02 -.566E+02 -.460E+01 0.571E+02 0.613E+02 -.958E+00 -.290E+01 -.471E+01 0.208E-02 -.111E-02 -.528E-03
-.282E+01 -.553E+02 0.504E+02 0.493E+01 0.582E+02 -.548E+02 -.211E+01 -.285E+01 0.435E+01 0.107E-02 -.186E-02 0.237E-03
-.156E+03 0.119E+03 0.498E+02 0.182E+03 -.126E+03 -.692E+02 -.261E+02 0.765E+01 0.194E+02 -.226E-04 0.129E-01 0.960E-02
0.128E+03 0.165E+03 -.140E+02 -.150E+03 -.201E+03 0.174E+02 0.224E+02 0.358E+02 -.331E+01 -.689E-02 0.204E-02 -.144E-03
0.141E+03 0.563E+02 -.159E+02 -.158E+03 -.847E+02 0.150E+02 0.170E+02 0.284E+02 0.874E+00 0.198E-01 -.349E-02 0.122E-01
-----------------------------------------------------------------------------------------------
-.184E+02 -.588E+02 -.181E+02 0.853E-13 0.171E-12 -.249E-13 0.184E+02 0.587E+02 0.181E+02 0.330E-01 0.345E-01 0.494E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74060 10.23069 10.71299 -0.007576 -0.008589 0.011159
6.81567 10.95162 9.36650 0.007892 -0.003760 -0.014928
7.54905 12.06151 9.52879 0.011161 0.030018 0.017007
5.02785 7.63465 11.27434 -0.002702 -0.000454 -0.004507
24.52358 10.16352 9.69132 0.000560 0.009155 -0.013857
3.59475 11.93762 10.50139 -0.009759 -0.002618 0.002788
6.82791 10.43594 8.39645 0.004658 -0.000928 0.003677
8.15116 12.48392 8.71849 -0.005074 -0.008700 0.006853
7.58614 12.59548 10.48438 -0.005779 -0.011878 -0.028111
5.61361 6.71679 11.42402 -0.009124 0.013902 -0.010092
4.67003 7.99613 12.25201 0.008177 -0.004400 -0.010385
4.15753 7.41355 10.63734 0.004839 0.004037 0.012539
25.60363 9.86133 9.70494 0.002432 0.000860 -0.004054
24.38595 10.70714 8.72847 0.001699 -0.013637 0.015273
24.41005 10.85697 10.55524 -0.004112 0.003672 0.003850
2.50817 11.84545 10.36771 0.012860 -0.000661 -0.001981
3.79232 12.50086 11.42795 -0.002048 -0.008280 0.004085
4.01747 12.49197 9.64745 -0.001754 0.003439 0.005730
5.87273 8.59519 10.62968 -0.007588 -0.007961 0.004476
23.79174 9.02215 9.79698 0.000932 -0.003852 -0.003603
4.13356 10.61365 10.57453 0.000307 0.010633 0.004081
-----------------------------------------------------------------------------------
total drift: -0.008702 -0.018162 -0.001770
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7430783797 eV
energy without entropy= -111.7239575663 energy(sigma->0) = -111.73670478
d Force = 0.6180204E-04[ 0.428E-04, 0.808E-04] d Energy = 0.6606466E-04-0.426E-05
d Force = 0.9376625E-01[ 0.943E-01, 0.932E-01] d Ewald = 0.9376625E-01 0.737E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9054165E-04 (-0.5968374E-02)
number of electron 54.0000010 magnetization 1.7420325
augmentation part 2.3909125 magnetization 0.1794310
free energy = -0.111742978145E+03 energy without entropy= -0.111723666858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4182873E-04 (-0.1262689E-03)
number of electron 54.0000010 magnetization 1.7421871
augmentation part 2.3903259 magnetization 0.1712254
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4711
0.4711
free energy = -0.111742936316E+03 energy without entropy= -0.111724833030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9579763E-04 (-0.1127721E-04)
number of electron 54.0000010 magnetization 1.7423137
augmentation part 2.3905614 magnetization 0.1725701
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5939
0.5939 0.5939
free energy = -0.111743032114E+03 energy without entropy= -0.111724546047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6638053E-05 (-0.9700041E-05)
number of electron 54.0000010 magnetization 1.7423137
augmentation part 2.3905614 magnetization 0.1725701
free energy = -0.111743038752E+03 energy without entropy= -0.111723462055E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3516 2 -59.1240 3 -59.3998 4 -60.0131 5 -59.2697
6 -60.0923 7 -42.5315 8 -42.5594 9 -42.5278 10 -42.2541
11 -42.3256 12 -42.2276 13 -42.1648 14 -41.4614 15 -41.4930
16 -42.3426 17 -42.3666 18 -42.3409 19 -81.0685 20 -79.6995
21 -81.0969
E-fermi : -4.5641 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 -25.9330 1.00000
2 -25.4762 1.00000
3 -24.4559 1.00000
4 -19.3810 1.00000
5 -17.5364 1.00000
6 -17.1573 1.00000
7 -15.7145 1.00000
8 -14.7355 1.00000
9 -13.3664 1.00000
10 -12.2559 1.00000
11 -11.9315 1.00000
12 -11.4294 1.00000
13 -11.3461 1.00000
14 -11.1679 1.00000
15 -10.9354 1.00000
16 -10.7316 1.00000
17 -10.3977 1.00000
18 -10.3521 1.00000
19 -9.5485 1.00000
20 -9.0490 1.00000
21 -8.1906 1.00000
22 -7.8718 1.00000
23 -7.8198 1.00000
24 -7.3762 1.00000
25 -7.2667 1.00000
26 -6.4566 1.00000
27 -5.3961 1.00000
28 -4.6632 0.86750
29 -2.1117 -0.00000
30 -0.7227 -0.00000
31 -0.5907 -0.00000
32 -0.3397 -0.00000
33 -0.2310 -0.00000
34 -0.1122 -0.00000
35 -0.0820 -0.00000
36 0.1216 -0.00000
37 0.1540 -0.00000
38 0.2048 -0.00000
39 0.2549 -0.00000
40 0.2918 -0.00000
41 0.3193 -0.00000
42 0.3578 -0.00000
43 0.4191 -0.00000
44 0.4553 -0.00000
45 0.4672 -0.00000
46 0.5053 -0.00000
47 0.5404 -0.00000
48 0.5511 -0.00000
49 0.5775 -0.00000
50 0.5918 -0.00000
51 0.6131 -0.00000
52 0.6317 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8414 1.00000
2 -25.3859 1.00000
3 -23.5610 1.00000
4 -19.3395 1.00000
5 -17.5072 1.00000
6 -17.1370 1.00000
7 -15.3880 1.00000
8 -14.6641 1.00000
9 -13.2644 1.00000
10 -12.2064 1.00000
11 -11.8651 1.00000
12 -11.3758 1.00000
13 -11.3130 1.00000
14 -11.1309 1.00000
15 -10.9202 1.00000
16 -10.3457 1.00000
17 -10.2566 1.00000
18 -10.0809 1.00000
19 -9.1170 1.00000
20 -8.8643 1.00000
21 -8.0112 1.00000
22 -7.7848 1.00000
23 -7.7306 1.00000
24 -7.3312 1.00000
25 -7.1725 1.00000
26 -4.9910 1.00506
27 -4.4632 0.12744
28 -3.1518 -0.00000
29 -2.0454 -0.00000
30 -0.6191 -0.00000
31 -0.4800 -0.00000
32 -0.2760 -0.00000
33 -0.1418 -0.00000
34 -0.0581 -0.00000
35 0.0966 -0.00000
36 0.1795 -0.00000
37 0.2201 -0.00000
38 0.2874 -0.00000
39 0.3105 -0.00000
40 0.3585 -0.00000
41 0.3959 -0.00000
42 0.4105 -0.00000
43 0.4738 -0.00000
44 0.5047 -0.00000
45 0.5145 -0.00000
46 0.5526 -0.00000
47 0.5895 -0.00000
48 0.6010 -0.00000
49 0.6101 -0.00000
50 0.6466 -0.00000
51 0.6660 -0.00000
52 0.6935 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
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total augmentation occupancy for first ion, spin component: 1
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0.651 -0.416 0.221 0.161 -1.553 -0.091 -0.045 0.511
total augmentation occupancy for first ion, spin component: 2
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-0.357 0.291 0.068 0.258 0.055 -0.002 -0.009 -0.002
0.015 0.068 0.158 0.160 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.160 0.562 0.134 -0.006 -0.050 -0.003
0.018 0.055 0.055 0.134 0.142 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
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-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.93697 1780.52315 183.92910 200.43182 -338.39577 -319.21311
Hartree 1718.73125 2179.69848 1041.42124 103.06846 -273.68786 -228.61448
E(xc) -214.40733 -213.31944 -214.34370 0.75023 0.00849 -0.32701
Local -3357.42979 -4499.41789 -1818.58961 -296.19544 609.88929 541.18845
n-local -86.09677 -84.20992 -95.24131 -1.81663 -3.00506 -1.66133
augment 13.18441 12.09942 16.50835 0.24689 0.59000 0.36797
Kinetic 848.87557 820.79348 881.91810 -6.39446 4.54749 8.12567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2615418 -2.8885631 -3.4536728 0.0908745 -0.0534188 -0.1338421
in kB -0.4354640 -0.3856659 -0.4611164 0.0121331 -0.0071322 -0.0178699
external PRESSURE = -0.4274154 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.970E+02 -.590E+02 -.818E+02 0.977E+02 0.597E+02 0.798E+02 -.654E+00 -.699E+00 0.195E+01 0.186E-02 0.575E-02 0.120E-01
-.451E+02 0.296E+02 0.768E+02 0.436E+02 -.313E+02 -.757E+02 0.156E+01 0.169E+01 -.108E+01 -.224E-01 -.383E-02 0.254E-01
-.125E+03 -.128E+03 0.167E+02 0.126E+03 0.128E+03 -.166E+02 -.680E+00 -.541E+00 0.242E-01 -.185E-01 -.153E-01 0.251E-01
0.676E+02 0.169E+03 -.790E+02 -.718E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.296E+01 0.104E-01 0.190E-01 -.133E-02
-.498E+02 -.113E+03 0.118E+02 0.509E+02 0.117E+03 -.122E+02 -.108E+01 -.425E+01 0.413E+00 0.268E-01 0.601E-01 0.169E-01
0.112E+03 -.163E+03 -.353E+00 -.115E+03 0.169E+03 -.103E+00 0.298E+01 -.641E+01 0.458E+00 0.218E-01 -.197E-01 -.498E-02
-.138E+02 0.261E+02 0.699E+02 0.139E+02 -.288E+02 -.747E+02 -.836E-01 0.263E+01 0.489E+01 -.445E-02 0.237E-02 0.483E-02
-.466E+02 -.352E+02 0.457E+02 0.497E+02 0.374E+02 -.500E+02 -.316E+01 -.219E+01 0.424E+01 -.243E-02 -.280E-03 0.240E-02
-.233E+02 -.462E+02 -.473E+02 0.235E+02 0.490E+02 0.521E+02 -.211E+00 -.277E+01 -.495E+01 -.292E-02 -.720E-02 0.157E-02
-.278E+02 0.737E+02 -.176E+02 0.308E+02 -.785E+02 0.184E+02 -.302E+01 0.477E+01 -.770E+00 0.655E-03 0.387E-02 0.157E-02
0.270E+02 0.692E+01 -.711E+02 -.288E+02 -.515E+01 0.762E+02 0.186E+01 -.177E+01 -.501E+01 0.133E-02 0.435E-02 -.209E-02
0.583E+02 0.407E+02 0.284E+02 -.628E+02 -.418E+02 -.316E+02 0.448E+01 0.114E+01 0.325E+01 0.347E-02 0.176E-02 0.535E-03
-.596E+02 0.683E+01 0.546E+00 0.645E+02 -.821E+01 -.479E+00 -.489E+01 0.137E+01 -.674E-01 0.948E-02 0.431E-02 -.710E-03
0.630E+01 -.380E+02 0.529E+02 -.699E+01 0.405E+02 -.575E+02 0.687E+00 -.256E+01 0.460E+01 0.408E-02 0.826E-02 -.360E-02
0.518E+01 -.462E+02 -.456E+02 -.575E+01 0.495E+02 0.497E+02 0.569E+00 -.328E+01 -.415E+01 0.741E-03 0.972E-02 0.639E-02
0.774E+02 -.141E+02 0.802E+01 -.830E+02 0.137E+02 -.872E+01 0.563E+01 0.454E+00 0.699E+00 0.605E-02 -.286E-02 -.167E-03
0.563E+01 -.541E+02 -.567E+02 -.468E+01 0.570E+02 0.614E+02 -.948E+00 -.289E+01 -.471E+01 0.589E-02 -.282E-02 -.227E-02
-.286E+01 -.554E+02 0.503E+02 0.497E+01 0.583E+02 -.547E+02 -.211E+01 -.286E+01 0.434E+01 0.273E-02 -.563E-02 0.537E-03
-.156E+03 0.119E+03 0.498E+02 0.182E+03 -.126E+03 -.692E+02 -.261E+02 0.766E+01 0.194E+02 0.112E-02 0.316E-01 0.254E-01
0.128E+03 0.165E+03 -.141E+02 -.150E+03 -.201E+03 0.175E+02 0.224E+02 0.358E+02 -.334E+01 -.357E-01 0.184E-01 -.625E-03
0.141E+03 0.563E+02 -.156E+02 -.158E+03 -.847E+02 0.146E+02 0.170E+02 0.284E+02 0.931E+00 0.550E-01 -.721E-02 0.352E-01
-----------------------------------------------------------------------------------------------
-.184E+02 -.589E+02 -.183E+02 0.171E-12 -.853E-13 -.124E-13 0.183E+02 0.588E+02 0.181E+02 0.650E-01 0.105E+00 0.142E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73954 10.23102 10.71254 0.005922 -0.012410 0.005117
6.81634 10.95129 9.36689 0.012227 -0.001119 -0.027626
7.54938 12.06181 9.52724 -0.003648 0.035769 0.082878
5.02773 7.63488 11.27417 0.002848 -0.001580 -0.022335
24.52361 10.16293 9.69092 0.004113 0.008681 -0.040678
3.59454 11.93772 10.50248 -0.052146 0.004116 -0.003741
6.83064 10.43389 8.39748 0.001429 -0.000211 0.010816
8.15247 12.48237 8.71771 0.005634 -0.000349 -0.010184
7.58544 12.59763 10.48350 -0.006904 -0.029840 -0.069120
5.61298 6.71644 11.42142 -0.007584 0.011354 -0.008753
4.67197 7.99515 12.25247 0.003651 0.001093 0.002264
4.15641 7.41549 10.63796 0.003878 0.003298 0.013856
25.60410 9.86195 9.70551 -0.000741 0.003311 -0.000966
24.38505 10.70707 8.72807 0.002374 -0.017224 0.028258
24.40982 10.85610 10.55500 -0.004350 0.003159 0.008665
2.50700 11.84650 10.36733 0.043486 -0.001702 0.001572
3.79042 12.49952 11.43017 0.002104 -0.008776 0.006727
4.01765 12.49388 9.64988 0.000709 0.002336 0.006319
5.87259 8.59562 10.62926 -0.010225 -0.008603 0.009973
23.79296 9.02104 9.79728 0.000944 -0.001584 0.000741
4.13288 10.61379 10.57370 -0.003722 0.010279 0.006218
-----------------------------------------------------------------------------------
total drift: -0.007524 -0.018829 -0.005831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7430387519 eV
energy without entropy= -111.7234620548 energy(sigma->0) = -111.73651319
d Force = 0.9054931E-05[-0.675E-04, 0.856E-04] d Energy =-0.3962782E-04 0.487E-04
d Force = 0.1907725E+00[ 0.193E+00, 0.189E+00] d Ewald = 0.1907725E+00 0.535E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6762466E-04 (-0.1161229E-02)
number of electron 54.0000010 magnetization 1.7424723
augmentation part 2.3904387 magnetization 0.1707982
free energy = -0.111742964489E+03 energy without entropy= -0.111724799871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4544767E-04 (-0.3658638E-04)
number of electron 54.0000010 magnetization 1.7423158
augmentation part 2.3912369 magnetization 0.1798300
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4337
0.4337
free energy = -0.111743009937E+03 energy without entropy= -0.111723477499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2406601E-04 (-0.5063895E-05)
number of electron 54.0000010 magnetization 1.7417385
augmentation part 2.3910769 magnetization 0.1793112
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
1.2984 0.6913
free energy = -0.111743034003E+03 energy without entropy= -0.111723725939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2919517E-04 (-0.1628200E-04)
number of electron 54.0000010 magnetization 1.7421243
augmentation part 2.3886253 magnetization 0.1498619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8961
1.9417 0.3733 0.3733
free energy = -0.111743004808E+03 energy without entropy= -0.111727459509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1941129E-03 (-0.8531598E-05)
number of electron 54.0000010 magnetization 1.7422131
augmentation part 2.3903263 magnetization 0.1695593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7923
1.3931 0.9858 0.3950 0.3950
free energy = -0.111742810695E+03 energy without entropy= -0.111724705302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2058855E-03 (-0.1149513E-04)
number of electron 54.0000010 magnetization 1.7422070
augmentation part 2.3908296 magnetization 0.1764317
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0105
1.7774 1.7774 0.7111 0.3933 0.3933
free energy = -0.111743016580E+03 energy without entropy= -0.111724096015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4396061E-04 (-0.1109442E-04)
number of electron 54.0000010 magnetization 1.7422306
augmentation part 2.3906836 magnetization 0.1746409
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0917
2.1451 2.1451 0.7670 0.7117 0.3908 0.3908
free energy = -0.111743060541E+03 energy without entropy= -0.111724352129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1513796E-04 (-0.5234204E-05)
number of electron 54.0000010 magnetization 1.7422007
augmentation part 2.3907902 magnetization 0.1758188
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
2.3767 2.3767 0.3900 0.3900 0.8565 0.8565 0.6579
free energy = -0.111743075679E+03 energy without entropy= -0.111724218938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2998820E-05 (-0.4021757E-05)
number of electron 54.0000010 magnetization 1.7422007
augmentation part 2.3907902 magnetization 0.1758188
free energy = -0.111743072680E+03 energy without entropy= -0.111724294172E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3529 2 -59.1251 3 -59.4003 4 -60.0135 5 -59.2693
6 -60.0922 7 -42.5336 8 -42.5529 9 -42.5368 10 -42.2549
11 -42.3241 12 -42.2276 13 -42.1646 14 -41.4622 15 -41.4947
16 -42.3465 17 -42.3642 18 -42.3432 19 -81.0697 20 -79.6956
21 -81.0962
E-fermi : -4.5639 XC(G=0): -0.2821 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9329 1.00000
2 -25.4761 1.00000
3 -24.4528 1.00000
4 -19.3823 1.00000
5 -17.5368 1.00000
6 -17.1576 1.00000
7 -15.7146 1.00000
8 -14.7368 1.00000
9 -13.3670 1.00000
10 -12.2560 1.00000
11 -11.9320 1.00000
12 -11.4292 1.00000
13 -11.3467 1.00000
14 -11.1678 1.00000
15 -10.9363 1.00000
16 -10.7306 1.00000
17 -10.4005 1.00000
18 -10.3519 1.00000
19 -9.5460 1.00000
20 -9.0496 1.00000
21 -8.1904 1.00000
22 -7.8720 1.00000
23 -7.8202 1.00000
24 -7.3770 1.00000
25 -7.2666 1.00000
26 -6.4547 1.00000
27 -5.3939 1.00000
28 -4.6643 0.87113
29 -2.1119 -0.00000
30 -0.7221 -0.00000
31 -0.5907 -0.00000
32 -0.3390 -0.00000
33 -0.2325 -0.00000
34 -0.1152 -0.00000
35 -0.0802 -0.00000
36 0.1263 -0.00000
37 0.1566 -0.00000
38 0.2071 -0.00000
39 0.2583 -0.00000
40 0.2939 -0.00000
41 0.3253 -0.00000
42 0.3595 -0.00000
43 0.4251 -0.00000
44 0.4529 -0.00000
45 0.4698 -0.00000
46 0.5105 -0.00000
47 0.5471 -0.00000
48 0.5529 -0.00000
49 0.5721 -0.00000
50 0.5949 -0.00000
51 0.6181 -0.00000
52 0.6340 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8413 1.00000
2 -25.3859 1.00000
3 -23.5584 1.00000
4 -19.3408 1.00000
5 -17.5077 1.00000
6 -17.1373 1.00000
7 -15.3883 1.00000
8 -14.6656 1.00000
9 -13.2650 1.00000
10 -12.2066 1.00000
11 -11.8656 1.00000
12 -11.3756 1.00000
13 -11.3136 1.00000
14 -11.1307 1.00000
15 -10.9211 1.00000
16 -10.3486 1.00000
17 -10.2566 1.00000
18 -10.0806 1.00000
19 -9.1148 1.00000
20 -8.8651 1.00000
21 -8.0109 1.00000
22 -7.7851 1.00000
23 -7.7309 1.00000
24 -7.3319 1.00000
25 -7.1724 1.00000
26 -4.9893 1.00519
27 -4.4616 0.12369
28 -3.1538 -0.00000
29 -2.0456 -0.00000
30 -0.6189 -0.00000
31 -0.4819 -0.00000
32 -0.2749 -0.00000
33 -0.1447 -0.00000
34 -0.0610 -0.00000
35 0.0932 -0.00000
36 0.1738 -0.00000
37 0.2175 -0.00000
38 0.2849 -0.00000
39 0.3096 -0.00000
40 0.3549 -0.00000
41 0.3917 -0.00000
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46 0.5490 -0.00000
47 0.5874 -0.00000
48 0.5990 -0.00000
49 0.6088 -0.00000
50 0.6417 -0.00000
51 0.6587 -0.00000
52 0.6915 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
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-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.140 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.181 -4.582 -1.685 -1.547 -1.641 0.660 0.495 0.651
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-1.685 1.183 5.106 -0.457 -0.461 -1.623 0.150 0.220
-1.547 0.957 -0.457 2.594 -0.501 0.150 -0.584 0.161
-1.641 1.156 -0.461 -0.501 4.971 0.220 0.162 -1.552
0.660 -0.419 -1.623 0.150 0.220 0.543 -0.041 -0.091
0.495 -0.251 0.150 -0.584 0.162 -0.041 0.156 -0.045
0.651 -0.416 0.220 0.161 -1.552 -0.091 -0.045 0.511
total augmentation occupancy for first ion, spin component: 2
0.564 -0.356 0.015 -0.050 0.017 -0.012 -0.018 -0.010
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0.015 0.068 0.158 0.159 0.055 -0.043 -0.002 -0.004
-0.050 0.257 0.159 0.561 0.134 -0.005 -0.050 -0.003
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.99380 1780.33760 184.14246 200.63497 -338.50345 -318.92736
Hartree 1718.64464 2179.80502 1041.66774 103.12276 -273.70076 -228.56752
E(xc) -214.40890 -213.32225 -214.34605 0.75089 0.00775 -0.32652
Local -3357.35613 -4499.37987 -1819.12670 -296.46046 609.88711 541.03756
n-local -86.06923 -84.18903 -95.21385 -1.82410 -3.02792 -1.61347
augment 13.17221 12.09334 16.50230 0.24983 0.60016 0.35083
Kinetic 848.80623 820.79291 881.93655 -6.38107 4.66007 7.95267
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2732362 -2.9181351 -3.4933989 0.0928276 -0.0770497 -0.0938067
in kB -0.4370254 -0.3896142 -0.4664204 0.0123939 -0.0102873 -0.0125246
external PRESSURE = -0.4310200 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.970E+02 -.590E+02 -.817E+02 0.977E+02 0.597E+02 0.798E+02 -.674E+00 -.722E+00 0.191E+01 -.488E-04 -.106E-02 0.837E-04
-.452E+02 0.296E+02 0.769E+02 0.436E+02 -.313E+02 -.758E+02 0.157E+01 0.169E+01 -.108E+01 0.199E-02 -.112E-02 -.994E-03
-.125E+03 -.128E+03 0.167E+02 0.126E+03 0.128E+03 -.166E+02 -.680E+00 -.541E+00 0.111E-01 0.154E-02 0.151E-03 -.255E-02
0.677E+02 0.169E+03 -.790E+02 -.718E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.296E+01 -.504E-03 -.510E-03 0.735E-04
-.498E+02 -.113E+03 0.117E+02 0.509E+02 0.117E+03 -.122E+02 -.108E+01 -.425E+01 0.411E+00 -.134E-02 -.248E-02 0.162E-03
0.112E+03 -.163E+03 -.283E+00 -.115E+03 0.169E+03 -.182E+00 0.299E+01 -.641E+01 0.460E+00 -.918E-03 0.802E-03 0.161E-02
-.137E+02 0.261E+02 0.699E+02 0.138E+02 -.287E+02 -.748E+02 -.791E-01 0.262E+01 0.489E+01 0.441E-03 -.265E-03 -.119E-03
-.465E+02 -.353E+02 0.457E+02 0.497E+02 0.375E+02 -.500E+02 -.315E+01 -.219E+01 0.424E+01 0.179E-03 -.131E-03 -.192E-03
-.234E+02 -.462E+02 -.473E+02 0.236E+02 0.490E+02 0.522E+02 -.214E+00 -.277E+01 -.496E+01 0.139E-03 0.367E-03 -.137E-04
-.278E+02 0.737E+02 -.177E+02 0.308E+02 -.784E+02 0.184E+02 -.302E+01 0.477E+01 -.775E+00 -.127E-03 0.430E-04 -.872E-04
0.270E+02 0.690E+01 -.711E+02 -.289E+02 -.514E+01 0.761E+02 0.186E+01 -.177E+01 -.500E+01 -.582E-05 -.177E-03 -.113E-03
0.583E+02 0.407E+02 0.284E+02 -.628E+02 -.419E+02 -.317E+02 0.448E+01 0.114E+01 0.325E+01 0.550E-04 0.464E-05 0.129E-03
-.596E+02 0.687E+01 0.558E+00 0.645E+02 -.824E+01 -.496E+00 -.489E+01 0.137E+01 -.662E-01 -.331E-03 -.217E-03 0.106E-03
0.628E+01 -.380E+02 0.529E+02 -.696E+01 0.405E+02 -.575E+02 0.686E+00 -.256E+01 0.460E+01 -.223E-03 -.250E-03 0.754E-04
0.517E+01 -.462E+02 -.456E+02 -.574E+01 0.495E+02 0.497E+02 0.569E+00 -.328E+01 -.415E+01 -.108E-03 -.344E-03 -.955E-04
0.774E+02 -.141E+02 0.800E+01 -.830E+02 0.136E+02 -.870E+01 0.564E+01 0.457E+00 0.697E+00 -.367E-03 0.117E-03 0.237E-03
0.560E+01 -.541E+02 -.566E+02 -.465E+01 0.570E+02 0.613E+02 -.952E+00 -.289E+01 -.471E+01 -.293E-03 0.906E-04 0.245E-03
-.284E+01 -.554E+02 0.504E+02 0.495E+01 0.582E+02 -.547E+02 -.211E+01 -.286E+01 0.435E+01 -.942E-04 0.334E-03 0.666E-04
-.156E+03 0.119E+03 0.498E+02 0.182E+03 -.126E+03 -.692E+02 -.261E+02 0.765E+01 0.194E+02 -.635E-03 -.120E-02 -.950E-03
0.128E+03 0.165E+03 -.141E+02 -.150E+03 -.201E+03 0.174E+02 0.224E+02 0.358E+02 -.333E+01 0.490E-02 -.313E-02 0.681E-03
0.141E+03 0.563E+02 -.157E+02 -.158E+03 -.847E+02 0.148E+02 0.170E+02 0.284E+02 0.903E+00 -.290E-02 -.697E-03 -.142E-02
-----------------------------------------------------------------------------------------------
-.183E+02 -.587E+02 -.181E+02 0.853E-13 -.142E-13 0.515E-13 0.183E+02 0.587E+02 0.181E+02 0.134E-02 -.967E-02 -.307E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74001 10.23088 10.71274 0.003544 -0.006944 0.014033
6.81604 10.95143 9.36672 0.007877 -0.003431 -0.023306
7.54923 12.06168 9.52793 0.002309 0.032869 0.056023
5.02779 7.63477 11.27424 0.000955 -0.000582 -0.015053
24.52359 10.16319 9.69110 0.001383 0.014852 -0.022807
3.59463 11.93767 10.50200 -0.032756 0.000690 -0.002936
6.82943 10.43479 8.39703 0.003378 0.000513 0.007843
8.15189 12.48305 8.71805 0.001443 -0.003699 -0.003026
7.58575 12.59668 10.48389 -0.006679 -0.022730 -0.051809
5.61326 6.71659 11.42256 -0.008098 0.012475 -0.009514
4.67111 7.99558 12.25226 0.005787 -0.000970 -0.002841
4.15690 7.41464 10.63769 0.004253 0.003684 0.013258
25.60389 9.86168 9.70526 0.001777 0.000993 -0.004123
24.38545 10.70710 8.72825 0.003178 -0.015674 0.019579
24.40992 10.85648 10.55511 -0.003881 0.003656 0.005730
2.50752 11.84604 10.36750 0.031031 -0.001056 -0.000103
3.79126 12.50011 11.42919 0.000573 -0.008574 0.005795
4.01757 12.49304 9.64881 -0.000472 0.002534 0.006452
5.87265 8.59543 10.62945 -0.010565 -0.010339 0.005823
23.79242 9.02153 9.79715 -0.002000 -0.009046 -0.001611
4.13318 10.61373 10.57406 -0.003036 0.010779 0.002593
-----------------------------------------------------------------------------------
total drift: -0.009918 -0.020544 -0.002233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7430726800 eV
energy without entropy= -111.7242941716 energy(sigma->0) = -111.73681318
d Force = 0.1813070E-04[ 0.650E-05, 0.298E-04] d Energy = 0.3392812E-04-0.158E-04
d Force =-0.8463797E-01[-0.842E-01,-0.851E-01] d Ewald =-0.8463796E-01-0.429E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5668845E-04 (-0.1767468E-03)
number of electron 54.0000010 magnetization 1.7421756
augmentation part 2.3907457 magnetization 0.1753973
free energy = -0.111743132367E+03 energy without entropy= -0.111724332613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2295350E-05 (-0.3450502E-05)
number of electron 54.0000010 magnetization 1.7421756
augmentation part 2.3907457 magnetization 0.1753973
free energy = -0.111743134663E+03 energy without entropy= -0.111724274380E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3528 2 -59.1246 3 -59.3999 4 -60.0140 5 -59.2690
6 -60.0922 7 -42.5340 8 -42.5542 9 -42.5373 10 -42.2553
11 -42.3246 12 -42.2285 13 -42.1642 14 -41.4633 15 -41.4935
16 -42.3471 17 -42.3649 18 -42.3421 19 -81.0699 20 -79.6961
21 -81.0966
E-fermi : -4.5639 XC(G=0): -0.2831 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9333 1.00000
2 -25.4767 1.00000
3 -24.4525 1.00000
4 -19.3813 1.00000
5 -17.5371 1.00000
6 -17.1579 1.00000
7 -15.7145 1.00000
8 -14.7371 1.00000
9 -13.3673 1.00000
10 -12.2564 1.00000
11 -11.9319 1.00000
12 -11.4294 1.00000
13 -11.3469 1.00000
14 -11.1682 1.00000
15 -10.9368 1.00000
16 -10.7304 1.00000
17 -10.4001 1.00000
18 -10.3519 1.00000
19 -9.5461 1.00000
20 -9.0500 1.00000
21 -8.1906 1.00000
22 -7.8722 1.00000
23 -7.8200 1.00000
24 -7.3765 1.00000
25 -7.2668 1.00000
26 -6.4549 1.00000
27 -5.3942 1.00000
28 -4.6642 0.87078
29 -2.1122 -0.00000
30 -0.7230 -0.00000
31 -0.5918 -0.00000
32 -0.3397 -0.00000
33 -0.2344 -0.00000
34 -0.1165 -0.00000
35 -0.0809 -0.00000
36 0.1280 -0.00000
37 0.1565 -0.00000
38 0.2068 -0.00000
39 0.2588 -0.00000
40 0.2936 -0.00000
41 0.3253 -0.00000
42 0.3574 -0.00000
43 0.4217 -0.00000
44 0.4525 -0.00000
45 0.4672 -0.00000
46 0.5110 -0.00000
47 0.5482 -0.00000
48 0.5535 -0.00000
49 0.5705 -0.00000
50 0.5955 -0.00000
51 0.6202 -0.00000
52 0.6350 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8417 1.00000
2 -25.3864 1.00000
3 -23.5582 1.00000
4 -19.3399 1.00000
5 -17.5080 1.00000
6 -17.1376 1.00000
7 -15.3883 1.00000
8 -14.6658 1.00000
9 -13.2653 1.00000
10 -12.2069 1.00000
11 -11.8655 1.00000
12 -11.3756 1.00000
13 -11.3139 1.00000
14 -11.1311 1.00000
15 -10.9216 1.00000
16 -10.3482 1.00000
17 -10.2566 1.00000
18 -10.0803 1.00000
19 -9.1149 1.00000
20 -8.8653 1.00000
21 -8.0112 1.00000
22 -7.7852 1.00000
23 -7.7308 1.00000
24 -7.3314 1.00000
25 -7.1725 1.00000
26 -4.9896 1.00516
27 -4.4618 0.12406
28 -3.1537 -0.00000
29 -2.0459 -0.00000
30 -0.6181 -0.00000
31 -0.4818 -0.00000
32 -0.2750 -0.00000
33 -0.1442 -0.00000
34 -0.0607 -0.00000
35 0.0936 -0.00000
36 0.1703 -0.00000
37 0.2158 -0.00000
38 0.2853 -0.00000
39 0.3094 -0.00000
40 0.3531 -0.00000
41 0.3918 -0.00000
42 0.4056 -0.00000
43 0.4718 -0.00000
44 0.4958 -0.00000
45 0.5085 -0.00000
46 0.5465 -0.00000
47 0.5850 -0.00000
48 0.5962 -0.00000
49 0.6074 -0.00000
50 0.6408 -0.00000
51 0.6550 -0.00000
52 0.6904 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.140 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.178 -4.581 -1.687 -1.547 -1.640 0.660 0.495 0.651
-4.581 2.585 1.184 0.957 1.156 -0.419 -0.251 -0.416
-1.687 1.184 5.106 -0.456 -0.461 -1.623 0.150 0.220
-1.547 0.957 -0.456 2.594 -0.500 0.149 -0.584 0.161
-1.640 1.156 -0.461 -0.500 4.970 0.220 0.162 -1.552
0.660 -0.419 -1.623 0.149 0.220 0.543 -0.041 -0.091
0.495 -0.251 0.150 -0.584 0.162 -0.041 0.156 -0.045
0.651 -0.416 0.220 0.161 -1.552 -0.091 -0.045 0.510
total augmentation occupancy for first ion, spin component: 2
0.563 -0.356 0.015 -0.050 0.018 -0.012 -0.018 -0.010
-0.356 0.290 0.068 0.257 0.055 -0.002 -0.009 -0.002
0.015 0.068 0.158 0.159 0.055 -0.043 -0.002 -0.004
-0.050 0.257 0.159 0.561 0.134 -0.005 -0.050 -0.003
0.018 0.055 0.055 0.134 0.142 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.95665 1780.39836 184.08312 200.53492 -338.43314 -319.00359
Hartree 1718.63518 2179.81856 1041.60893 103.09469 -273.66231 -228.60381
E(xc) -214.40897 -213.32192 -214.34612 0.75057 0.00794 -0.32684
Local -3357.31261 -4499.45211 -1818.99579 -296.34112 609.79198 541.13100
n-local -86.07309 -84.19431 -95.21968 -1.82364 -3.02510 -1.61725
augment 13.17340 12.09439 16.50316 0.24970 0.59914 0.35265
Kinetic 848.81553 820.79588 881.93997 -6.37563 4.64664 7.97404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2697473 -2.9170126 -3.4822571 0.0894909 -0.0748407 -0.0938001
in kB -0.4365596 -0.3894643 -0.4649328 0.0119484 -0.0099923 -0.0125237
external PRESSURE = -0.4303189 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.970E+02 -.590E+02 -.817E+02 0.977E+02 0.597E+02 0.798E+02 -.672E+00 -.718E+00 0.191E+01 -.576E-04 0.926E-03 0.678E-03
-.452E+02 0.296E+02 0.769E+02 0.436E+02 -.313E+02 -.758E+02 0.156E+01 0.169E+01 -.108E+01 -.344E-02 0.215E-02 0.283E-02
-.125E+03 -.128E+03 0.167E+02 0.126E+03 0.128E+03 -.166E+02 -.680E+00 -.545E+00 0.857E-02 -.323E-02 -.345E-02 0.205E-02
0.677E+02 0.169E+03 -.790E+02 -.718E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.296E+01 0.793E-03 0.112E-02 0.838E-03
-.498E+02 -.113E+03 0.118E+02 0.509E+02 0.117E+03 -.122E+02 -.108E+01 -.425E+01 0.416E+00 0.159E-02 0.504E-02 0.259E-02
0.112E+03 -.163E+03 -.307E+00 -.115E+03 0.169E+03 -.154E+00 0.299E+01 -.641E+01 0.460E+00 0.332E-02 -.175E-02 -.219E-02
-.137E+02 0.261E+02 0.699E+02 0.138E+02 -.287E+02 -.748E+02 -.807E-01 0.263E+01 0.489E+01 -.934E-03 0.602E-03 0.319E-03
-.465E+02 -.352E+02 0.457E+02 0.497E+02 0.374E+02 -.500E+02 -.315E+01 -.219E+01 0.424E+01 -.383E-03 0.632E-04 0.205E-03
-.233E+02 -.463E+02 -.473E+02 0.236E+02 0.490E+02 0.522E+02 -.213E+00 -.277E+01 -.496E+01 -.207E-03 -.891E-03 0.637E-03
-.278E+02 0.737E+02 -.176E+02 0.308E+02 -.784E+02 0.184E+02 -.302E+01 0.477E+01 -.773E+00 0.336E-03 -.806E-04 0.611E-03
0.270E+02 0.691E+01 -.711E+02 -.289E+02 -.515E+01 0.761E+02 0.186E+01 -.177E+01 -.500E+01 -.243E-03 0.477E-03 0.214E-03
0.583E+02 0.407E+02 0.284E+02 -.628E+02 -.418E+02 -.317E+02 0.448E+01 0.114E+01 0.325E+01 -.721E-05 -.228E-03 -.212E-03
-.596E+02 0.686E+01 0.550E+00 0.645E+02 -.823E+01 -.487E+00 -.489E+01 0.137E+01 -.673E-01 0.492E-03 0.503E-03 0.328E-04
0.629E+01 -.380E+02 0.529E+02 -.698E+01 0.406E+02 -.575E+02 0.687E+00 -.256E+01 0.460E+01 0.313E-03 0.823E-03 -.214E-03
0.517E+01 -.462E+02 -.456E+02 -.574E+01 0.495E+02 0.497E+02 0.569E+00 -.328E+01 -.415E+01 0.757E-04 0.703E-03 0.362E-03
0.774E+02 -.141E+02 0.801E+01 -.830E+02 0.136E+02 -.871E+01 0.564E+01 0.456E+00 0.698E+00 0.509E-03 -.442E-03 -.218E-03
0.561E+01 -.541E+02 -.566E+02 -.466E+01 0.570E+02 0.614E+02 -.951E+00 -.289E+01 -.471E+01 0.912E-03 -.202E-04 -.494E-03
-.285E+01 -.554E+02 0.504E+02 0.496E+01 0.582E+02 -.547E+02 -.211E+01 -.286E+01 0.435E+01 0.280E-03 -.881E-03 -.180E-03
-.156E+03 0.119E+03 0.498E+02 0.182E+03 -.126E+03 -.692E+02 -.261E+02 0.765E+01 0.194E+02 0.220E-02 0.281E-02 0.189E-02
0.128E+03 0.165E+03 -.141E+02 -.150E+03 -.201E+03 0.174E+02 0.224E+02 0.358E+02 -.333E+01 -.121E-01 0.103E-01 -.102E-02
0.141E+03 0.563E+02 -.156E+02 -.158E+03 -.847E+02 0.147E+02 0.170E+02 0.284E+02 0.913E+00 0.660E-02 -.217E-02 0.572E-02
-----------------------------------------------------------------------------------------------
-.183E+02 -.588E+02 -.181E+02 0.114E-12 -.568E-13 0.320E-13 0.183E+02 0.587E+02 0.181E+02 -.315E-02 0.156E-01 0.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73984 10.23091 10.71270 0.005594 -0.006867 0.012077
6.81618 10.95137 9.36672 0.009879 0.001473 -0.019845
7.54930 12.06183 9.52783 -0.001596 0.024390 0.052553
5.02777 7.63481 11.27417 0.001479 0.000046 -0.015413
24.52360 10.16313 9.69096 0.001358 0.012382 -0.018865
3.59450 11.93769 10.50218 -0.032517 0.003121 -0.003139
6.82991 10.43445 8.39722 0.003172 0.000095 0.006467
8.15212 12.48278 8.71791 0.001836 -0.002522 -0.003313
7.58561 12.59698 10.48359 -0.006753 -0.020712 -0.049185
5.61313 6.71657 11.42210 -0.007410 0.011118 -0.009123
4.67146 7.99541 12.25233 0.004920 -0.000365 -0.001792
4.15672 7.41498 10.63783 0.003079 0.003178 0.012331
25.60397 9.86179 9.70534 0.000613 0.001225 -0.004597
24.38531 10.70704 8.72824 0.002981 -0.015202 0.018252
24.40987 10.85635 10.55508 -0.004199 0.003739 0.004980
2.50741 11.84621 10.36743 0.030539 -0.001735 -0.000162
3.79094 12.49985 11.42958 0.000610 -0.008580 0.005235
4.01760 12.49337 9.64924 -0.000580 0.002405 0.006300
5.87260 8.59547 10.62939 -0.009760 -0.009750 0.006299
23.79262 9.02132 9.79719 -0.000284 -0.007000 -0.002721
4.13305 10.61378 10.57393 -0.002962 0.009561 0.003663
-----------------------------------------------------------------------------------
total drift: -0.007468 -0.021205 -0.000270
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7431346626 eV
energy without entropy= -111.7242743801 energy(sigma->0) = -111.73684790
d Force = 0.3462617E-04[ 0.326E-04, 0.366E-04] d Energy = 0.6198262E-04-0.274E-04
d Force = 0.3572566E-01[ 0.358E-01, 0.357E-01] d Ewald = 0.3572565E-01 0.134E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000062 1 .order -0.000035 -0.000037 -0.000033
(g-gl).g = 0.609E-03 g.g = 0.645E-03 gl.gl = 0.285E-03
g(Force) = 0.645E-03 g(Stress)= 0.000E+00 ortho =-0.193E-04
gamma = 2.13483
trial = 0.06066
opt step = 0.24263 (harmonic = 0.55528) maximal distance =0.00188881
next E = -111.743240 (d E = -0.00017)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6938265E-04 (-0.1581075E-02)
number of electron 54.0000010 magnetization 1.7422057
augmentation part 2.3906844 magnetization 0.1745339
free energy = -0.111743201750E+03 energy without entropy= -0.111724513887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3504899E-05 (-0.3250487E-04)
number of electron 54.0000010 magnetization 1.7421054
augmentation part 2.3910358 magnetization 0.1774821
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5457
0.5457
free energy = -0.111743198245E+03 energy without entropy= -0.111724076917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1523686E-04 (-0.3502308E-05)
number of electron 54.0000010 magnetization 1.7421112
augmentation part 2.3907680 magnetization 0.1751811
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5322
0.5322 0.5322
free energy = -0.111743213482E+03 energy without entropy= -0.111724470409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 4) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.7818480E-06 (-0.1932576E-05)
number of electron 54.0000010 magnetization 1.7421112
augmentation part 2.3907680 magnetization 0.1751811
free energy = -0.111743212700E+03 energy without entropy= -0.111724602369E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3535 2 -59.1253 3 -59.3997 4 -60.0129 5 -59.2687
6 -60.0929 7 -42.5348 8 -42.5555 9 -42.5403 10 -42.2566
11 -42.3260 12 -42.2300 13 -42.1629 14 -41.4629 15 -41.4948
16 -42.3479 17 -42.3651 18 -42.3413 19 -81.0703 20 -79.6947
21 -81.0981
E-fermi : -4.5636 XC(G=0): -0.2839 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9348 1.00000
2 -25.4783 1.00000
3 -24.4503 1.00000
4 -19.3793 1.00000
5 -17.5379 1.00000
6 -17.1587 1.00000
7 -15.7143 1.00000
8 -14.7380 1.00000
9 -13.3683 1.00000
10 -12.2573 1.00000
11 -11.9319 1.00000
12 -11.4300 1.00000
13 -11.3476 1.00000
14 -11.1690 1.00000
15 -10.9382 1.00000
16 -10.7292 1.00000
17 -10.3995 1.00000
18 -10.3517 1.00000
19 -9.5449 1.00000
20 -9.0513 1.00000
21 -8.1913 1.00000
22 -7.8726 1.00000
23 -7.8200 1.00000
24 -7.3754 1.00000
25 -7.2673 1.00000
26 -6.4541 1.00000
27 -5.3936 1.00000
28 -4.6643 0.87195
29 -2.1136 -0.00000
30 -0.7232 -0.00000
31 -0.5919 -0.00000
32 -0.3396 -0.00000
33 -0.2351 -0.00000
34 -0.1165 -0.00000
35 -0.0813 -0.00000
36 0.1295 -0.00000
37 0.1575 -0.00000
38 0.2072 -0.00000
39 0.2595 -0.00000
40 0.2946 -0.00000
41 0.3280 -0.00000
42 0.3594 -0.00000
43 0.4206 -0.00000
44 0.4571 -0.00000
45 0.4667 -0.00000
46 0.5105 -0.00000
47 0.5496 -0.00000
48 0.5546 -0.00000
49 0.5777 -0.00000
50 0.5968 -0.00000
51 0.6215 -0.00000
52 0.6354 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8432 1.00000
2 -25.3881 1.00000
3 -23.5560 1.00000
4 -19.3378 1.00000
5 -17.5088 1.00000
6 -17.1384 1.00000
7 -15.3882 1.00000
8 -14.6668 1.00000
9 -13.2664 1.00000
10 -12.2078 1.00000
11 -11.8656 1.00000
12 -11.3760 1.00000
13 -11.3149 1.00000
14 -11.1320 1.00000
15 -10.9230 1.00000
16 -10.3477 1.00000
17 -10.2565 1.00000
18 -10.0793 1.00000
19 -9.1138 1.00000
20 -8.8664 1.00000
21 -8.0119 1.00000
22 -7.7855 1.00000
23 -7.7308 1.00000
24 -7.3304 1.00000
25 -7.1732 1.00000
26 -4.9891 1.00519
27 -4.4610 0.12286
28 -3.1541 -0.00000
29 -2.0472 -0.00000
30 -0.6174 -0.00000
31 -0.4813 -0.00000
32 -0.2747 -0.00000
33 -0.1415 -0.00000
34 -0.0591 -0.00000
35 0.0946 -0.00000
36 0.1677 -0.00000
37 0.2153 -0.00000
38 0.2838 -0.00000
39 0.3065 -0.00000
40 0.3466 -0.00000
41 0.3937 -0.00000
42 0.4048 -0.00000
43 0.4706 -0.00000
44 0.4969 -0.00000
45 0.5083 -0.00000
46 0.5430 -0.00000
47 0.5791 -0.00000
48 0.5918 -0.00000
49 0.6027 -0.00000
50 0.6355 -0.00000
51 0.6519 -0.00000
52 0.6863 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.140 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.181 -4.582 -1.686 -1.546 -1.642 0.660 0.495 0.651
-4.582 2.586 1.183 0.956 1.157 -0.419 -0.251 -0.416
-1.686 1.183 5.106 -0.456 -0.463 -1.623 0.150 0.221
-1.546 0.956 -0.456 2.593 -0.500 0.149 -0.584 0.161
-1.642 1.157 -0.463 -0.500 4.972 0.221 0.161 -1.553
0.660 -0.419 -1.623 0.149 0.221 0.542 -0.041 -0.091
0.495 -0.251 0.150 -0.584 0.161 -0.041 0.156 -0.045
0.651 -0.416 0.221 0.161 -1.553 -0.091 -0.045 0.511
total augmentation occupancy for first ion, spin component: 2
0.563 -0.356 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.356 0.290 0.068 0.258 0.055 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.160 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.160 0.561 0.134 -0.005 -0.050 -0.003
0.017 0.055 0.055 0.134 0.142 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.84516 1780.58010 183.90490 200.23442 -338.22220 -319.23199
Hartree 1718.54374 2179.92749 1041.52703 103.00867 -273.59921 -228.65770
E(xc) -214.41014 -213.32212 -214.34778 0.74960 0.00754 -0.32684
Local -3357.11418 -4499.72918 -1818.76181 -296.00961 609.60816 541.26501
n-local -86.06653 -84.18967 -95.22196 -1.82828 -2.99972 -1.65096
augment 13.17098 12.09156 16.50279 0.25272 0.58986 0.36861
Kinetic 848.80596 820.76545 881.96698 -6.33193 4.55509 8.12604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2808631 -2.9322387 -3.4856941 0.0755800 -0.0604961 -0.1078425
in kB -0.4380437 -0.3914972 -0.4653917 0.0100910 -0.0080771 -0.0143986
external PRESSURE = -0.4316442 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.970E+02 -.590E+02 -.817E+02 0.977E+02 0.597E+02 0.798E+02 -.674E+00 -.720E+00 0.189E+01 -.222E-02 -.102E-02 -.261E-02
-.452E+02 0.296E+02 0.768E+02 0.436E+02 -.313E+02 -.757E+02 0.157E+01 0.169E+01 -.108E+01 -.397E-03 0.686E-02 -.393E-02
-.125E+03 -.128E+03 0.167E+02 0.126E+03 0.128E+03 -.167E+02 -.683E+00 -.557E+00 0.269E-02 0.588E-03 0.108E-02 0.873E-03
0.677E+02 0.169E+03 -.790E+02 -.718E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.296E+01 -.202E-02 -.581E-02 0.273E-02
-.497E+02 -.113E+03 0.118E+02 0.508E+02 0.117E+03 -.123E+02 -.108E+01 -.425E+01 0.431E+00 -.704E-02 -.105E-01 0.151E-01
0.112E+03 -.163E+03 -.384E+00 -.115E+03 0.169E+03 -.680E-01 0.299E+01 -.641E+01 0.457E+00 -.157E-02 0.250E-02 -.647E-02
-.138E+02 0.262E+02 0.698E+02 0.139E+02 -.288E+02 -.747E+02 -.855E-01 0.263E+01 0.489E+01 -.119E-02 0.617E-03 -.197E-02
-.466E+02 -.352E+02 0.458E+02 0.497E+02 0.374E+02 -.500E+02 -.315E+01 -.218E+01 0.424E+01 0.533E-04 0.101E-02 -.962E-04
-.233E+02 -.463E+02 -.473E+02 0.235E+02 0.491E+02 0.522E+02 -.210E+00 -.278E+01 -.496E+01 0.973E-03 -.594E-04 0.751E-03
-.278E+02 0.737E+02 -.176E+02 0.308E+02 -.785E+02 0.183E+02 -.302E+01 0.478E+01 -.767E+00 0.184E-03 -.105E-02 0.138E-02
0.270E+02 0.694E+01 -.712E+02 -.288E+02 -.517E+01 0.762E+02 0.185E+01 -.177E+01 -.501E+01 -.134E-02 -.786E-03 0.659E-03
0.584E+02 0.407E+02 0.284E+02 -.629E+02 -.418E+02 -.316E+02 0.449E+01 0.114E+01 0.325E+01 -.540E-03 -.163E-02 -.299E-03
-.596E+02 0.682E+01 0.527E+00 0.645E+02 -.819E+01 -.460E+00 -.489E+01 0.137E+01 -.700E-01 -.313E-02 -.630E-03 0.753E-04
0.632E+01 -.380E+02 0.529E+02 -.701E+01 0.406E+02 -.575E+02 0.690E+00 -.257E+01 0.461E+01 0.552E-03 -.139E-02 0.261E-02
0.519E+01 -.462E+02 -.456E+02 -.576E+01 0.494E+02 0.497E+02 0.569E+00 -.328E+01 -.415E+01 -.126E-02 -.184E-02 -.500E-03
0.774E+02 -.141E+02 0.805E+01 -.830E+02 0.137E+02 -.875E+01 0.564E+01 0.453E+00 0.702E+00 -.839E-03 -.326E-03 -.758E-03
0.564E+01 -.540E+02 -.567E+02 -.469E+01 0.569E+02 0.614E+02 -.948E+00 -.289E+01 -.471E+01 0.308E-03 0.162E-02 -.655E-03
-.288E+01 -.554E+02 0.503E+02 0.500E+01 0.583E+02 -.546E+02 -.211E+01 -.286E+01 0.434E+01 -.509E-03 -.342E-03 -.155E-02
-.156E+03 0.118E+03 0.498E+02 0.182E+03 -.126E+03 -.692E+02 -.261E+02 0.764E+01 0.194E+02 0.174E-02 -.132E-01 -.553E-03
0.128E+03 0.165E+03 -.141E+02 -.150E+03 -.201E+03 0.175E+02 0.223E+02 0.358E+02 -.335E+01 -.133E-01 0.180E-01 -.111E-02
0.141E+03 0.563E+02 -.155E+02 -.158E+03 -.847E+02 0.145E+02 0.170E+02 0.284E+02 0.938E+00 -.509E-02 -.534E-02 0.341E-02
-----------------------------------------------------------------------------------------------
-.182E+02 -.587E+02 -.181E+02 0.114E-12 -.284E-13 -.320E-13 0.183E+02 0.587E+02 0.180E+02 -.360E-01 -.123E-01 0.710E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73933 10.23102 10.71260 0.014618 -0.002947 0.010776
6.81660 10.95117 9.36671 0.015992 0.015813 -0.009930
7.54948 12.06227 9.52753 -0.013436 -0.001710 0.042047
5.02772 7.63492 11.27395 0.003018 0.002711 -0.017391
24.52363 10.16296 9.69055 0.002361 0.008255 -0.019511
3.59410 11.93775 10.50271 -0.032371 0.008023 -0.001385
6.83132 10.43341 8.39782 0.003760 -0.000470 0.003537
8.15280 12.48196 8.71748 0.004226 0.001055 -0.004607
7.58519 12.59787 10.48269 -0.006768 -0.014763 -0.041400
5.61274 6.71650 11.42069 -0.004488 0.005913 -0.008431
4.67250 7.99491 12.25254 0.003326 0.001521 0.003182
4.15619 7.41600 10.63827 -0.001407 0.001929 0.009483
25.60423 9.86211 9.70559 -0.001278 0.001853 -0.002630
24.38488 10.70687 8.72821 0.001652 -0.011660 0.014351
24.40973 10.85594 10.55502 -0.003171 0.001517 0.004636
2.50709 11.84674 10.36724 0.030005 -0.003690 -0.000164
3.78997 12.49910 11.43077 0.000993 -0.009267 0.004853
4.01769 12.49436 9.65054 -0.000983 0.001540 0.007902
5.87244 8.59560 10.62922 -0.010193 -0.006989 0.004361
23.79322 9.02068 9.79734 0.000509 -0.006600 -0.001138
4.13268 10.61395 10.57353 -0.006366 0.007967 0.001458
-----------------------------------------------------------------------------------
total drift: -0.010353 -0.021338 -0.001555
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7432127000 eV
energy without entropy= -111.7246023689 energy(sigma->0) = -111.73700926
d Force = 0.9079404E-04[ 0.837E-04, 0.979E-04] d Energy = 0.7803742E-04 0.128E-04
d Force = 0.1079555E+00[ 0.109E+00, 0.107E+00] d Ewald = 0.1079555E+00-0.669E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7528399E-05 (-0.6326288E-02)
number of electron 54.0000009 magnetization 1.7418699
augmentation part 2.3911860 magnetization 0.1800037
free energy = -0.111743221010E+03 energy without entropy= -0.111723784163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6873442E-04 (-0.1335549E-03)
number of electron 54.0000009 magnetization 1.7420624
augmentation part 2.3903754 magnetization 0.1702967
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4685
0.4685
free energy = -0.111743152276E+03 energy without entropy= -0.111725136133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9632616E-04 (-0.1385935E-04)
number of electron 54.0000009 magnetization 1.7423668
augmentation part 2.3906291 magnetization 0.1715965
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7691
0.7691 0.7691
free energy = -0.111743248602E+03 energy without entropy= -0.111724839494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2214248E-05 (-0.2256206E-04)
number of electron 54.0000010 magnetization 1.7420657
augmentation part 2.3920678 magnetization 0.1894118
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6069
0.8703 0.4753 0.4753
free energy = -0.111743250816E+03 energy without entropy= -0.111722709501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.8627461E-04 (-0.4888907E-05)
number of electron 54.0000009 magnetization 1.7418373
augmentation part 2.3907703 magnetization 0.1740953
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9809
2.0493 1.0715 0.4013 0.4013
free energy = -0.111743164542E+03 energy without entropy= -0.111724497726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 6) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.3441232E-06 (-0.2245420E-04)
number of electron 54.0000009 magnetization 1.7421628
augmentation part 2.3894826 magnetization 0.1583954
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1205
2.0684 2.0684 0.6824 0.3916 0.3916
free energy = -0.111743164198E+03 energy without entropy= -0.111726443626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5267886E-04 (-0.1888800E-04)
number of electron 54.0000009 magnetization 1.7421066
augmentation part 2.3911109 magnetization 0.1780680
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0023
1.5764 1.4869 1.4869 0.6885 0.3876 0.3876
free energy = -0.111743111519E+03 energy without entropy= -0.111723949436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1474402E-03 (-0.9457248E-05)
number of electron 54.0000009 magnetization 1.7421417
augmentation part 2.3908294 magnetization 0.1748549
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
2.2030 1.8631 1.8631 0.8057 0.6371 0.3862 0.3862
free energy = -0.111743258959E+03 energy without entropy= -0.111724494280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5480159E-05 (-0.1333689E-04)
number of electron 54.0000009 magnetization 1.7421356
augmentation part 2.3909073 magnetization 0.1755524
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
2.2790 2.2790 2.2204 0.3859 0.3859 0.8533 0.8533 0.6482
free energy = -0.111743264439E+03 energy without entropy= -0.111724396049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2713937E-04 (-0.1686345E-04)
number of electron 54.0000009 magnetization 1.7421234
augmentation part 2.3908863 magnetization 0.1754079
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
2.3753 2.3753 2.3486 1.0564 1.0564 0.3859 0.3859 0.7000 0.6364
free energy = -0.111743237300E+03 energy without entropy= -0.111724391977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5795506E-04 (-0.2199533E-05)
number of electron 54.0000009 magnetization 1.7421129
augmentation part 2.3908917 magnetization 0.1756261
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
2.4002 2.4002 2.4261 1.2090 1.2090 0.3859 0.3859 0.6967 0.6826 0.6826
free energy = -0.111743295255E+03 energy without entropy= -0.111724432884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 12) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2084352E-04 (-0.1815789E-06)
number of electron 54.0000009 magnetization 1.7421081
augmentation part 2.3908760 magnetization 0.1753916
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
2.3972 2.3972 2.4389 1.3861 1.3861 0.3859 0.3859 0.9661 0.6825 0.6825
0.6550
free energy = -0.111743316098E+03 energy without entropy= -0.111724479909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 13) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6258165E-05 (-0.4081744E-07)
number of electron 54.0000009 magnetization 1.7421081
augmentation part 2.3908760 magnetization 0.1753916
free energy = -0.111743322356E+03 energy without entropy= -0.111724477685E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3542 2 -59.1255 3 -59.3986 4 -60.0114 5 -59.2690
6 -60.0932 7 -42.5351 8 -42.5553 9 -42.5465 10 -42.2598
11 -42.3290 12 -42.2323 13 -42.1610 14 -41.4613 15 -41.5011
16 -42.3477 17 -42.3629 18 -42.3410 19 -81.0706 20 -79.6952
21 -81.1004
E-fermi : -4.5635 XC(G=0): -0.2826 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9374 1.00000
2 -25.4811 1.00000
3 -24.4484 1.00000
4 -19.3745 1.00000
5 -17.5392 1.00000
6 -17.1600 1.00000
7 -15.7153 1.00000
8 -14.7388 1.00000
9 -13.3698 1.00000
10 -12.2589 1.00000
11 -11.9311 1.00000
12 -11.4308 1.00000
13 -11.3485 1.00000
14 -11.1705 1.00000
15 -10.9407 1.00000
16 -10.7283 1.00000
17 -10.3976 1.00000
18 -10.3526 1.00000
19 -9.5444 1.00000
20 -9.0529 1.00000
21 -8.1922 1.00000
22 -7.8731 1.00000
23 -7.8191 1.00000
24 -7.3725 1.00000
25 -7.2681 1.00000
26 -6.4550 1.00000
27 -5.3947 1.00000
28 -4.6639 0.87098
29 -2.1153 -0.00000
30 -0.7228 -0.00000
31 -0.5907 -0.00000
32 -0.3388 -0.00000
33 -0.2346 -0.00000
34 -0.1164 -0.00000
35 -0.0792 -0.00000
36 0.1342 -0.00000
37 0.1591 -0.00000
38 0.2086 -0.00000
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40 0.2970 -0.00000
41 0.3342 -0.00000
42 0.3602 -0.00000
43 0.4247 -0.00000
44 0.4568 -0.00000
45 0.4714 -0.00000
46 0.5150 -0.00000
47 0.5546 -0.00000
48 0.5620 -0.00000
49 0.5757 -0.00000
50 0.5996 -0.00000
51 0.6250 -0.00000
52 0.6404 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8458 1.00000
2 -25.3910 1.00000
3 -23.5537 1.00000
4 -19.3330 1.00000
5 -17.5101 1.00000
6 -17.1397 1.00000
7 -15.3892 1.00000
8 -14.6675 1.00000
9 -13.2679 1.00000
10 -12.2094 1.00000
11 -11.8648 1.00000
12 -11.3761 1.00000
13 -11.3163 1.00000
14 -11.1334 1.00000
15 -10.9255 1.00000
16 -10.3460 1.00000
17 -10.2576 1.00000
18 -10.0784 1.00000
19 -9.1132 1.00000
20 -8.8676 1.00000
21 -8.0129 1.00000
22 -7.7856 1.00000
23 -7.7301 1.00000
24 -7.3276 1.00000
25 -7.1741 1.00000
26 -4.9898 1.00512
27 -4.4613 0.12390
28 -3.1540 -0.00000
29 -2.0488 -0.00000
30 -0.6181 -0.00000
31 -0.4826 -0.00000
32 -0.2754 -0.00000
33 -0.1464 -0.00000
34 -0.0620 -0.00000
35 0.0914 -0.00000
36 0.1642 -0.00000
37 0.2107 -0.00000
38 0.2822 -0.00000
39 0.3046 -0.00000
40 0.3473 -0.00000
41 0.3899 -0.00000
42 0.4014 -0.00000
43 0.4678 -0.00000
44 0.4920 -0.00000
45 0.5064 -0.00000
46 0.5415 -0.00000
47 0.5794 -0.00000
48 0.5893 -0.00000
49 0.6021 -0.00000
50 0.6351 -0.00000
51 0.6474 -0.00000
52 0.6856 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.178 -4.581 -1.687 -1.545 -1.643 0.660 0.494 0.652
-4.581 2.586 1.184 0.956 1.158 -0.419 -0.251 -0.416
-1.687 1.184 5.104 -0.454 -0.465 -1.622 0.150 0.222
-1.545 0.956 -0.454 2.590 -0.498 0.149 -0.583 0.160
-1.643 1.158 -0.465 -0.498 4.974 0.222 0.161 -1.554
0.660 -0.419 -1.622 0.149 0.222 0.542 -0.041 -0.092
0.494 -0.251 0.150 -0.583 0.161 -0.041 0.155 -0.045
0.652 -0.416 0.222 0.160 -1.554 -0.092 -0.045 0.511
total augmentation occupancy for first ion, spin component: 2
0.563 -0.356 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.356 0.290 0.068 0.257 0.055 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.160 0.055 -0.043 -0.002 -0.004
-0.050 0.257 0.160 0.561 0.134 -0.005 -0.050 -0.003
0.017 0.055 0.055 0.134 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.001
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.62194 1780.94118 183.54761 199.63181 -337.80033 -319.68741
Hartree 1718.46156 2180.03794 1041.22164 102.84076 -273.35380 -228.88163
E(xc) -214.41249 -213.32246 -214.34985 0.74805 0.00680 -0.32612
Local -3356.83611 -4500.18380 -1818.05566 -295.31321 608.98670 541.87256
n-local -86.07990 -84.20738 -95.24870 -1.82947 -2.98530 -1.66584
augment 13.17432 12.09324 16.50489 0.25378 0.58348 0.38012
Kinetic 848.84239 820.75561 881.99020 -6.28668 4.48934 8.22613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2841299 -2.9415230 -3.4457270 0.0450429 -0.0731029 -0.0822041
in kB -0.4384799 -0.3927368 -0.4600555 0.0060139 -0.0097603 -0.0109755
external PRESSURE = -0.4304240 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.969E+02 -.591E+02 -.816E+02 0.976E+02 0.598E+02 0.798E+02 -.657E+00 -.708E+00 0.188E+01 0.189E-04 -.190E-03 0.388E-03
-.453E+02 0.295E+02 0.766E+02 0.437E+02 -.312E+02 -.756E+02 0.157E+01 0.170E+01 -.107E+01 0.915E-04 -.547E-03 0.471E-03
-.125E+03 -.128E+03 0.168E+02 0.125E+03 0.128E+03 -.167E+02 -.690E+00 -.583E+00 -.653E-02 0.284E-04 -.324E-03 0.217E-03
0.677E+02 0.169E+03 -.790E+02 -.718E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.296E+01 0.506E-04 0.135E-03 0.587E-05
-.496E+02 -.113E+03 0.120E+02 0.507E+02 0.117E+03 -.125E+02 -.107E+01 -.425E+01 0.468E+00 0.134E-03 0.107E-02 -.198E-03
0.112E+03 -.163E+03 -.554E+00 -.115E+03 0.170E+03 0.104E+00 0.299E+01 -.641E+01 0.446E+00 0.327E-04 -.294E-03 0.605E-03
-.139E+02 0.263E+02 0.698E+02 0.140E+02 -.289E+02 -.747E+02 -.959E-01 0.264E+01 0.489E+01 0.700E-04 -.933E-04 0.125E-03
-.466E+02 -.351E+02 0.458E+02 0.498E+02 0.373E+02 -.500E+02 -.316E+01 -.217E+01 0.424E+01 0.396E-04 -.671E-04 0.478E-04
-.232E+02 -.464E+02 -.473E+02 0.234E+02 0.492E+02 0.522E+02 -.204E+00 -.279E+01 -.497E+01 -.359E-04 -.610E-04 0.474E-04
-.278E+02 0.738E+02 -.174E+02 0.308E+02 -.786E+02 0.182E+02 -.302E+01 0.478E+01 -.756E+00 -.955E-06 0.539E-04 -.991E-05
0.268E+02 0.698E+01 -.712E+02 -.287E+02 -.521E+01 0.763E+02 0.184E+01 -.176E+01 -.502E+01 0.156E-04 0.450E-04 -.328E-04
0.585E+02 0.406E+02 0.283E+02 -.630E+02 -.417E+02 -.316E+02 0.450E+01 0.113E+01 0.325E+01 0.635E-04 0.245E-04 0.398E-04
-.596E+02 0.676E+01 0.477E+00 0.645E+02 -.812E+01 -.406E+00 -.489E+01 0.137E+01 -.772E-01 0.984E-04 0.132E-03 -.179E-04
0.638E+01 -.380E+02 0.529E+02 -.708E+01 0.406E+02 -.575E+02 0.696E+00 -.257E+01 0.461E+01 -.433E-04 0.169E-03 -.125E-03
0.521E+01 -.461E+02 -.456E+02 -.579E+01 0.494E+02 0.497E+02 0.570E+00 -.327E+01 -.414E+01 -.456E-05 0.157E-03 0.144E-04
0.774E+02 -.142E+02 0.811E+01 -.830E+02 0.137E+02 -.882E+01 0.564E+01 0.447E+00 0.709E+00 0.298E-04 -.238E-04 0.126E-03
0.570E+01 -.539E+02 -.568E+02 -.475E+01 0.568E+02 0.615E+02 -.942E+00 -.288E+01 -.472E+01 -.150E-05 -.724E-04 0.529E-04
-.294E+01 -.555E+02 0.502E+02 0.506E+01 0.584E+02 -.545E+02 -.212E+01 -.287E+01 0.433E+01 -.189E-04 -.411E-04 0.140E-03
-.156E+03 0.118E+03 0.499E+02 0.182E+03 -.126E+03 -.692E+02 -.261E+02 0.764E+01 0.194E+02 -.464E-04 0.169E-03 0.256E-03
0.128E+03 0.165E+03 -.143E+02 -.150E+03 -.201E+03 0.176E+02 0.223E+02 0.358E+02 -.339E+01 -.147E-03 0.290E-03 -.461E-04
0.141E+03 0.564E+02 -.151E+02 -.158E+03 -.848E+02 0.141E+02 0.170E+02 0.284E+02 0.998E+00 0.245E-03 -.242E-03 0.703E-03
-----------------------------------------------------------------------------------------------
-.182E+02 -.588E+02 -.181E+02 0.000E+00 -.426E-13 -.178E-14 0.182E+02 0.587E+02 0.181E+02 0.619E-03 0.285E-03 0.281E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73830 10.23125 10.71238 0.029452 -0.000406 0.001282
6.81742 10.95079 9.36670 0.027518 0.049155 0.012007
7.54985 12.06316 9.52693 -0.038797 -0.055402 0.023157
5.02761 7.63514 11.27350 0.006391 0.006051 -0.019841
24.52368 10.16262 9.68974 0.006273 -0.004535 0.007851
3.59332 11.93787 10.50377 -0.030761 0.021306 -0.003493
6.83416 10.43134 8.39900 0.003791 -0.002621 -0.003251
8.15416 12.48033 8.71663 0.008464 0.008137 -0.007345
7.58436 12.59966 10.48088 -0.006876 -0.003194 -0.025894
5.61196 6.71636 11.41788 0.001290 -0.004872 -0.006872
4.67458 7.99390 12.25296 -0.000513 0.005015 0.012946
4.15512 7.41804 10.63913 -0.011063 -0.000950 0.003189
25.60474 9.86277 9.70610 -0.007180 0.004382 -0.006083
24.38402 10.70653 8.72814 0.000414 -0.007016 0.002597
24.40943 10.85512 10.55488 -0.004030 -0.001243 -0.002632
2.50644 11.84778 10.36686 0.028713 -0.007682 -0.000813
3.78804 12.49758 11.43313 0.001368 -0.010232 0.003295
4.01786 12.49635 9.65313 -0.001785 -0.000730 0.010603
5.87212 8.59586 10.62889 -0.008368 -0.000399 0.002622
23.79442 9.01940 9.79762 0.003815 0.003903 -0.004704
4.13192 10.61427 10.57273 -0.008116 0.001334 0.001379
-----------------------------------------------------------------------------------
total drift: -0.009901 -0.021752 0.001382
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7433223564 eV
energy without entropy= -111.7244776852 energy(sigma->0) = -111.73704080
d Force = 0.1059822E-03[ 0.445E-04, 0.167E-03] d Energy = 0.1096564E-03-0.367E-05
d Force = 0.2194157E+00[ 0.222E+00, 0.217E+00] d Ewald = 0.2194154E+00 0.281E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9583007E-04 (-0.1112889E-02)
number of electron 54.0000009 magnetization 1.7420840
augmentation part 2.3910033 magnetization 0.1755472
free energy = -0.111743411928E+03 energy without entropy= -0.111724555723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2155135E-05 (-0.2209674E-04)
number of electron 54.0000009 magnetization 1.7420363
augmentation part 2.3910446 magnetization 0.1760372
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7399
0.7399
free energy = -0.111743414083E+03 energy without entropy= -0.111724495304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9832480E-05 (-0.1671805E-05)
number of electron 54.0000009 magnetization 1.7420363
augmentation part 2.3910446 magnetization 0.1760372
free energy = -0.111743423916E+03 energy without entropy= -0.111724786359E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3553 2 -59.1263 3 -59.3978 4 -60.0112 5 -59.2682
6 -60.0934 7 -42.5332 8 -42.5499 9 -42.5496 10 -42.2599
11 -42.3271 12 -42.2336 13 -42.1608 14 -41.4621 15 -41.5001
16 -42.3535 17 -42.3641 18 -42.3407 19 -81.0719 20 -79.6934
21 -81.0996
E-fermi : -4.5634 XC(G=0): -0.2843 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9375 1.00000
2 -25.4817 1.00000
3 -24.4466 1.00000
4 -19.3784 1.00000
5 -17.5400 1.00000
6 -17.1607 1.00000
7 -15.7150 1.00000
8 -14.7371 1.00000
9 -13.3701 1.00000
10 -12.2593 1.00000
11 -11.9308 1.00000
12 -11.4311 1.00000
13 -11.3497 1.00000
14 -11.1710 1.00000
15 -10.9421 1.00000
16 -10.7275 1.00000
17 -10.4011 1.00000
18 -10.3523 1.00000
19 -9.5431 1.00000
20 -9.0515 1.00000
21 -8.1914 1.00000
22 -7.8729 1.00000
23 -7.8197 1.00000
24 -7.3744 1.00000
25 -7.2681 1.00000
26 -6.4536 1.00000
27 -5.3936 1.00000
28 -4.6640 0.87181
29 -2.1123 -0.00000
30 -0.7236 -0.00000
31 -0.5916 -0.00000
32 -0.3395 -0.00000
33 -0.2369 -0.00000
34 -0.1180 -0.00000
35 -0.0802 -0.00000
36 0.1369 -0.00000
37 0.1599 -0.00000
38 0.2087 -0.00000
39 0.2643 -0.00000
40 0.2975 -0.00000
41 0.3370 -0.00000
42 0.3576 -0.00000
43 0.4205 -0.00000
44 0.4577 -0.00000
45 0.4683 -0.00000
46 0.5155 -0.00000
47 0.5558 -0.00000
48 0.5609 -0.00000
49 0.5766 -0.00000
50 0.6024 -0.00000
51 0.6276 -0.00000
52 0.6417 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8460 1.00000
2 -25.3915 1.00000
3 -23.5523 1.00000
4 -19.3369 1.00000
5 -17.5109 1.00000
6 -17.1404 1.00000
7 -15.3890 1.00000
8 -14.6658 1.00000
9 -13.2683 1.00000
10 -12.2098 1.00000
11 -11.8645 1.00000
12 -11.3764 1.00000
13 -11.3175 1.00000
14 -11.1340 1.00000
15 -10.9269 1.00000
16 -10.3495 1.00000
17 -10.2574 1.00000
18 -10.0780 1.00000
19 -9.1122 1.00000
20 -8.8660 1.00000
21 -8.0123 1.00000
22 -7.7858 1.00000
23 -7.7305 1.00000
24 -7.3293 1.00000
25 -7.1741 1.00000
26 -4.9888 1.00519
27 -4.4608 0.12300
28 -3.1547 -0.00000
29 -2.0457 -0.00000
30 -0.6174 -0.00000
31 -0.4811 -0.00000
32 -0.2752 -0.00000
33 -0.1441 -0.00000
34 -0.0611 -0.00000
35 0.0917 -0.00000
36 0.1617 -0.00000
37 0.2123 -0.00000
38 0.2805 -0.00000
39 0.3020 -0.00000
40 0.3416 -0.00000
41 0.3910 -0.00000
42 0.4017 -0.00000
43 0.4676 -0.00000
44 0.4900 -0.00000
45 0.5036 -0.00000
46 0.5381 -0.00000
47 0.5756 -0.00000
48 0.5862 -0.00000
49 0.5975 -0.00000
50 0.6295 -0.00000
51 0.6451 -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
19.733 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.438 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.175 -4.579 -1.688 -1.543 -1.641 0.661 0.494 0.651
-4.579 2.584 1.185 0.955 1.157 -0.419 -0.251 -0.416
-1.688 1.185 5.104 -0.454 -0.465 -1.622 0.149 0.222
-1.543 0.955 -0.454 2.588 -0.497 0.149 -0.582 0.160
-1.641 1.157 -0.465 -0.497 4.971 0.221 0.160 -1.553
0.661 -0.419 -1.622 0.149 0.221 0.542 -0.041 -0.092
0.494 -0.251 0.149 -0.582 0.160 -0.041 0.155 -0.045
0.651 -0.416 0.222 0.160 -1.553 -0.092 -0.045 0.511
total augmentation occupancy for first ion, spin component: 2
0.563 -0.356 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.356 0.290 0.068 0.257 0.055 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.160 0.055 -0.043 -0.002 -0.004
-0.049 0.257 0.160 0.561 0.134 -0.005 -0.050 -0.003
0.017 0.055 0.055 0.134 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.001
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.63269 1781.19787 183.29079 199.62940 -337.57288 -319.77616
Hartree 1718.45993 2180.15428 1041.15035 102.80367 -273.25186 -228.92376
E(xc) -214.41545 -213.32491 -214.35382 0.74765 0.00698 -0.32659
Local -3356.82952 -4500.52377 -1817.77548 -295.26558 608.70648 541.95335
n-local -86.08601 -84.20776 -95.25049 -1.83081 -2.97304 -1.67658
augment 13.17109 12.09006 16.50353 0.25469 0.57959 0.38624
Kinetic 848.85228 820.75733 882.03364 -6.27135 4.44515 8.28740
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2708345 -2.9127526 -3.4573420 0.0676721 -0.0595870 -0.0761034
in kB -0.4367047 -0.3888955 -0.4616063 0.0090352 -0.0079558 -0.0101609
external PRESSURE = -0.4290688 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.969E+02 -.591E+02 -.816E+02 0.976E+02 0.598E+02 0.797E+02 -.669E+00 -.708E+00 0.186E+01 -.172E-02 -.129E-02 -.322E-02
-.452E+02 0.296E+02 0.766E+02 0.436E+02 -.313E+02 -.756E+02 0.156E+01 0.168E+01 -.107E+01 -.379E-02 -.992E-03 -.671E-02
-.125E+03 -.128E+03 0.168E+02 0.125E+03 0.128E+03 -.168E+02 -.679E+00 -.574E+00 -.192E-01 0.636E-02 0.823E-02 -.183E-02
0.677E+02 0.169E+03 -.790E+02 -.718E+02 -.174E+03 0.820E+02 0.413E+01 0.510E+01 -.295E+01 -.155E-02 -.570E-02 0.329E-02
-.495E+02 -.113E+03 0.120E+02 0.506E+02 0.117E+03 -.125E+02 -.107E+01 -.425E+01 0.475E+00 -.707E-02 -.105E-01 0.812E-02
0.112E+03 -.163E+03 -.610E+00 -.115E+03 0.169E+03 0.171E+00 0.300E+01 -.641E+01 0.446E+00 0.106E-02 0.200E-02 -.563E-02
-.140E+02 0.263E+02 0.697E+02 0.141E+02 -.290E+02 -.746E+02 -.982E-01 0.265E+01 0.488E+01 -.115E-02 0.854E-04 -.176E-02
-.466E+02 -.350E+02 0.458E+02 0.498E+02 0.372E+02 -.500E+02 -.316E+01 -.216E+01 0.424E+01 0.215E-05 0.980E-03 0.254E-03
-.232E+02 -.464E+02 -.473E+02 0.234E+02 0.492E+02 0.522E+02 -.204E+00 -.280E+01 -.497E+01 0.129E-02 0.693E-03 0.660E-03
-.278E+02 0.738E+02 -.174E+02 0.308E+02 -.786E+02 0.181E+02 -.302E+01 0.479E+01 -.752E+00 0.178E-03 -.815E-03 0.119E-02
0.268E+02 0.701E+01 -.713E+02 -.286E+02 -.524E+01 0.763E+02 0.184E+01 -.176E+01 -.502E+01 -.908E-03 -.981E-03 0.370E-03
0.585E+02 0.406E+02 0.283E+02 -.630E+02 -.417E+02 -.315E+02 0.450E+01 0.113E+01 0.325E+01 -.352E-03 -.144E-02 -.211E-03
-.596E+02 0.673E+01 0.463E+00 0.645E+02 -.810E+01 -.390E+00 -.489E+01 0.136E+01 -.791E-01 -.267E-02 -.694E-03 0.134E-03
0.641E+01 -.380E+02 0.529E+02 -.711E+01 0.406E+02 -.575E+02 0.698E+00 -.257E+01 0.462E+01 0.171E-04 -.134E-02 0.200E-02
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0.774E+02 -.142E+02 0.814E+01 -.831E+02 0.137E+02 -.886E+01 0.564E+01 0.447E+00 0.713E+00 -.160E-02 -.217E-03 -.830E-03
0.571E+01 -.539E+02 -.568E+02 -.477E+01 0.568E+02 0.615E+02 -.941E+00 -.287E+01 -.472E+01 0.477E-03 0.168E-02 -.213E-03
-.298E+01 -.556E+02 0.501E+02 0.510E+01 0.584E+02 -.545E+02 -.212E+01 -.287E+01 0.433E+01 0.312E-05 0.588E-05 -.170E-02
-.156E+03 0.118E+03 0.499E+02 0.182E+03 -.126E+03 -.692E+02 -.261E+02 0.763E+01 0.194E+02 0.537E-02 -.112E-01 -.319E-02
0.128E+03 0.166E+03 -.143E+02 -.150E+03 -.201E+03 0.177E+02 0.223E+02 0.358E+02 -.340E+01 -.121E-01 0.143E-01 -.845E-03
0.141E+03 0.564E+02 -.150E+02 -.158E+03 -.848E+02 0.140E+02 0.170E+02 0.284E+02 0.101E+01 0.168E-03 -.448E-02 0.155E-02
-----------------------------------------------------------------------------------------------
-.182E+02 -.587E+02 -.180E+02 -.853E-13 0.142E-13 0.195E-13 0.182E+02 0.587E+02 0.180E+02 -.188E-01 -.135E-01 -.941E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73815 10.23133 10.71231 0.026647 0.005331 0.000175
6.81797 10.95104 9.36679 0.004628 0.012396 0.007269
7.54967 12.06304 9.52689 -0.008958 -0.026346 0.001516
5.02762 7.63528 11.27317 0.003637 0.006046 -0.011037
24.52375 10.16246 9.68949 0.003960 -0.005952 0.009160
3.59276 11.93808 10.50415 -0.012852 0.019884 0.001542
6.83528 10.43052 8.39943 0.004392 0.002308 0.002520
8.15476 12.47976 8.71625 0.000080 0.003167 0.004462
7.58398 12.60032 10.47997 -0.008013 0.001712 -0.014655
5.61167 6.71627 11.41674 0.002568 -0.006940 -0.006932
4.67538 7.99355 12.25323 0.000387 0.004080 0.009950
4.15461 7.41882 10.63949 -0.013431 -0.001479 0.000676
25.60487 9.86305 9.70625 -0.005528 0.003637 -0.005805
24.38369 10.70634 8.72814 0.000363 -0.004975 -0.000692
24.40928 10.85479 10.55480 -0.003402 -0.001340 -0.002618
2.50643 11.84812 10.36670 0.015171 -0.009226 -0.002222
3.78731 12.49691 11.43407 0.000251 -0.009229 0.002721
4.01792 12.49711 9.65422 -0.002356 0.000605 0.009720
5.87193 8.59595 10.62878 -0.005379 0.003181 -0.001517
23.79492 9.01894 9.79769 0.003341 0.003145 -0.004451
4.13156 10.61441 10.57243 -0.005507 -0.000005 0.000219
-----------------------------------------------------------------------------------
total drift: -0.011506 -0.022780 0.000898
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7434239159 eV
energy without entropy= -111.7247863594 energy(sigma->0) = -111.73721140
d Force = 0.1051822E-03[ 0.772E-04, 0.133E-03] d Energy = 0.1015595E-03 0.362E-05
d Force =-0.1063141E-01[-0.103E-01,-0.109E-01] d Ewald =-0.1063141E-01-0.233E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000102 1 .order -0.000105 -0.000133 -0.000077
(g-gl).g = 0.532E-03 g.g = 0.683E-03 gl.gl = 0.645E-03
g(Force) = 0.683E-03 g(Stress)= 0.000E+00 ortho = 0.122E-03
gamma = 0.82463
trial = 0.16984
opt step = 0.40432 (harmonic = 0.40432) maximal distance =0.00266943
next E = -111.743481 (d E = -0.00016)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3189137E-04 (-0.2115956E-02)
number of electron 54.0000009 magnetization 1.7420806
augmentation part 2.3911758 magnetization 0.1754893
free energy = -0.111743445975E+03 energy without entropy= -0.111724572919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.5517516E-05 (-0.4425708E-04)
number of electron 54.0000009 magnetization 1.7419138
augmentation part 2.3913859 magnetization 0.1781308
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6782
0.6782
free energy = -0.111743440457E+03 energy without entropy= -0.111724264709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7106779E-05 (-0.5753614E-05)
number of electron 54.0000009 magnetization 1.7419138
augmentation part 2.3913859 magnetization 0.1781308
free energy = -0.111743447564E+03 energy without entropy= -0.111725233006E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3573 2 -59.1271 3 -59.3969 4 -60.0110 5 -59.2666
6 -60.0932 7 -42.5309 8 -42.5425 9 -42.5542 10 -42.2601
11 -42.3247 12 -42.2349 13 -42.1601 14 -41.4606 15 -41.5016
16 -42.3608 17 -42.3650 18 -42.3410 19 -81.0740 20 -79.6894
21 -81.0988
E-fermi : -4.5631 XC(G=0): -0.2845 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9379 1.00000
2 -25.4826 1.00000
3 -24.4428 1.00000
4 -19.3836 1.00000
5 -17.5411 1.00000
6 -17.1616 1.00000
7 -15.7141 1.00000
8 -14.7351 1.00000
9 -13.3707 1.00000
10 -12.2599 1.00000
11 -11.9305 1.00000
12 -11.4316 1.00000
13 -11.3512 1.00000
14 -11.1718 1.00000
15 -10.9441 1.00000
16 -10.7257 1.00000
17 -10.4060 1.00000
18 -10.3515 1.00000
19 -9.5404 1.00000
20 -9.0498 1.00000
21 -8.1905 1.00000
22 -7.8729 1.00000
23 -7.8206 1.00000
24 -7.3771 1.00000
25 -7.2681 1.00000
26 -6.4504 1.00000
27 -5.3912 1.00000
28 -4.6643 0.87341
29 -2.1082 -0.00000
30 -0.7238 -0.00000
31 -0.5913 -0.00000
32 -0.3394 -0.00000
33 -0.2377 -0.00000
34 -0.1184 -0.00000
35 -0.0795 -0.00000
36 0.1418 -0.00000
37 0.1637 -0.00000
38 0.2121 -0.00000
39 0.2687 -0.00000
40 0.3010 -0.00000
41 0.3432 -0.00000
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46 0.5188 -0.00000
47 0.5608 -0.00000
48 0.5638 -0.00000
49 0.5850 -0.00000
50 0.6070 -0.00000
51 0.6335 -0.00000
52 0.6445 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8466 1.00000
2 -25.3924 1.00000
3 -23.5496 1.00000
4 -19.3422 1.00000
5 -17.5120 1.00000
6 -17.1413 1.00000
7 -15.3884 1.00000
8 -14.6638 1.00000
9 -13.2689 1.00000
10 -12.2105 1.00000
11 -11.8642 1.00000
12 -11.3768 1.00000
13 -11.3191 1.00000
14 -11.1348 1.00000
15 -10.9288 1.00000
16 -10.3544 1.00000
17 -10.2567 1.00000
18 -10.0771 1.00000
19 -9.1098 1.00000
20 -8.8640 1.00000
21 -8.0119 1.00000
22 -7.7863 1.00000
23 -7.7311 1.00000
24 -7.3318 1.00000
25 -7.1741 1.00000
26 -4.9866 1.00538
27 -4.4599 0.12122
28 -3.1564 -0.00000
29 -2.0415 -0.00000
30 -0.6168 -0.00000
31 -0.4786 -0.00000
32 -0.2747 -0.00000
33 -0.1398 -0.00000
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37 0.2140 -0.00000
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40 0.3341 -0.00000
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47 0.5685 -0.00000
48 0.5812 -0.00000
49 0.5918 -0.00000
50 0.6237 -0.00000
51 0.6409 -0.00000
52 0.6728 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.539 -0.002 0.011 -0.002 -0.004 0.019 -0.004
27.539 38.438 -0.003 0.015 -0.003 -0.005 0.027 -0.006
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0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.140 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.169 -4.576 -1.690 -1.542 -1.639 0.661 0.494 0.650
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-1.690 1.186 5.103 -0.453 -0.464 -1.622 0.149 0.222
-1.542 0.954 -0.453 2.585 -0.496 0.148 -0.581 0.159
-1.639 1.155 -0.464 -0.496 4.967 0.221 0.160 -1.551
0.661 -0.420 -1.622 0.148 0.221 0.542 -0.041 -0.091
0.494 -0.251 0.149 -0.581 0.160 -0.041 0.155 -0.044
0.650 -0.415 0.222 0.159 -1.551 -0.091 -0.044 0.510
total augmentation occupancy for first ion, spin component: 2
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-0.356 0.290 0.068 0.257 0.055 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.159 0.055 -0.043 -0.002 -0.004
-0.049 0.257 0.159 0.561 0.133 -0.005 -0.050 -0.003
0.017 0.055 0.055 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.015 -0.002 -0.001
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.64717 1781.55212 182.93578 199.62562 -337.25932 -319.89823
Hartree 1718.43912 2180.32229 1041.07022 102.75025 -273.13413 -228.95540
E(xc) -214.41969 -213.32863 -214.35965 0.74709 0.00674 -0.32656
Local -3356.80509 -4500.99646 -1817.42300 -295.20123 608.36894 541.99685
n-local -86.08780 -84.20221 -95.24915 -1.83361 -2.94898 -1.70566
augment 13.16549 12.08391 16.50061 0.25672 0.57095 0.40011
Kinetic 848.85623 820.74425 882.08920 -6.24172 4.35479 8.41795
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2604225 -2.8805752 -3.4918390 0.1031298 -0.0410173 -0.0709472
in kB -0.4353146 -0.3845994 -0.4662121 0.0137693 -0.0054764 -0.0094725
external PRESSURE = -0.4287087 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.968E+02 -.592E+02 -.815E+02 0.975E+02 0.599E+02 0.797E+02 -.687E+00 -.712E+00 0.182E+01 -.402E-02 -.396E-02 -.966E-02
-.451E+02 0.298E+02 0.766E+02 0.435E+02 -.315E+02 -.755E+02 0.154E+01 0.166E+01 -.107E+01 -.127E-02 0.158E-02 -.193E-01
-.125E+03 -.128E+03 0.168E+02 0.126E+03 0.129E+03 -.168E+02 -.663E+00 -.563E+00 -.369E-01 0.149E-01 0.182E-01 -.662E-02
0.677E+02 0.169E+03 -.790E+02 -.718E+02 -.174E+03 0.820E+02 0.413E+01 0.511E+01 -.295E+01 -.575E-02 -.164E-01 0.636E-02
-.494E+02 -.113E+03 0.121E+02 0.505E+02 0.117E+03 -.126E+02 -.107E+01 -.425E+01 0.489E+00 -.216E-01 -.372E-01 0.186E-01
0.112E+03 -.163E+03 -.690E+00 -.115E+03 0.169E+03 0.265E+00 0.301E+01 -.641E+01 0.443E+00 -.504E-02 0.874E-02 -.113E-01
-.140E+02 0.264E+02 0.697E+02 0.141E+02 -.290E+02 -.746E+02 -.102E+00 0.265E+01 0.488E+01 -.144E-02 0.560E-04 -.471E-02
-.467E+02 -.350E+02 0.458E+02 0.498E+02 0.371E+02 -.500E+02 -.316E+01 -.215E+01 0.423E+01 0.481E-03 0.218E-02 -.173E-04
-.232E+02 -.465E+02 -.472E+02 0.234E+02 0.493E+02 0.522E+02 -.204E+00 -.281E+01 -.497E+01 0.319E-02 0.238E-02 0.619E-03
-.278E+02 0.738E+02 -.173E+02 0.308E+02 -.786E+02 0.181E+02 -.302E+01 0.479E+01 -.747E+00 0.120E-03 -.247E-02 0.220E-02
0.267E+02 0.704E+01 -.713E+02 -.285E+02 -.528E+01 0.763E+02 0.183E+01 -.175E+01 -.502E+01 -.240E-02 -.301E-02 0.117E-02
0.586E+02 0.405E+02 0.283E+02 -.631E+02 -.417E+02 -.315E+02 0.451E+01 0.112E+01 0.324E+01 -.135E-02 -.352E-02 -.512E-03
-.596E+02 0.670E+01 0.445E+00 0.645E+02 -.806E+01 -.367E+00 -.489E+01 0.136E+01 -.813E-01 -.811E-02 -.263E-02 0.207E-03
0.644E+01 -.380E+02 0.529E+02 -.715E+01 0.406E+02 -.575E+02 0.702E+00 -.258E+01 0.462E+01 -.336E-03 -.505E-02 0.575E-02
0.525E+01 -.461E+02 -.456E+02 -.582E+01 0.494E+02 0.497E+02 0.572E+00 -.327E+01 -.414E+01 -.245E-02 -.596E-02 -.281E-02
0.775E+02 -.142E+02 0.819E+01 -.831E+02 0.137E+02 -.891E+01 0.565E+01 0.447E+00 0.719E+00 -.398E-02 0.145E-03 -.164E-02
0.572E+01 -.538E+02 -.569E+02 -.478E+01 0.567E+02 0.616E+02 -.941E+00 -.287E+01 -.473E+01 -.485E-03 0.413E-02 -.345E-03
-.303E+01 -.556E+02 0.501E+02 0.516E+01 0.585E+02 -.544E+02 -.213E+01 -.288E+01 0.432E+01 -.941E-03 0.102E-02 -.365E-02
-.156E+03 0.118E+03 0.499E+02 0.182E+03 -.126E+03 -.693E+02 -.261E+02 0.761E+01 0.193E+02 0.837E-02 -.336E-01 -.109E-01
0.127E+03 0.166E+03 -.143E+02 -.150E+03 -.201E+03 0.177E+02 0.223E+02 0.358E+02 -.342E+01 -.176E-01 0.259E-01 -.158E-02
0.141E+03 0.564E+02 -.148E+02 -.158E+03 -.848E+02 0.138E+02 0.169E+02 0.284E+02 0.104E+01 -.157E-01 -.681E-02 -.420E-02
-----------------------------------------------------------------------------------------------
-.181E+02 -.587E+02 -.179E+02 0.568E-13 0.995E-13 0.160E-13 0.181E+02 0.587E+02 0.180E+02 -.655E-01 -.563E-01 -.424E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73794 10.23144 10.71221 0.023752 0.013260 0.001004
6.81872 10.95139 9.36692 -0.029771 -0.040139 0.000758
7.54943 12.06289 9.52684 0.032740 0.014985 -0.029156
5.02764 7.63547 11.27271 0.000563 0.005908 0.000921
24.52385 10.16223 9.68914 0.000420 -0.005398 0.008070
3.59199 11.93839 10.50467 0.013329 0.016869 0.006266
6.83683 10.42939 8.40002 0.005079 0.008960 0.010280
8.15557 12.47898 8.71571 -0.011598 -0.003605 0.020708
7.58346 12.60123 10.47872 -0.009534 0.008746 0.001107
5.61127 6.71614 11.41517 0.004368 -0.009976 -0.007266
4.67648 7.99307 12.25360 0.001563 0.002753 0.005932
4.15392 7.41989 10.63999 -0.017120 -0.002219 -0.003008
25.60506 9.86345 9.70645 -0.002876 0.002869 -0.003924
24.38323 10.70608 8.72813 -0.000293 -0.000922 -0.004991
24.40908 10.85434 10.55470 -0.002156 -0.002323 -0.001698
2.50642 11.84859 10.36649 -0.004144 -0.011546 -0.004598
3.78630 12.49599 11.43537 -0.001239 -0.007823 0.002149
4.01799 12.49816 9.65572 -0.003101 0.002257 0.008457
5.87166 8.59609 10.62864 -0.001421 0.008959 -0.007848
23.79560 9.01830 9.79779 0.002229 -0.000509 -0.001709
4.13107 10.61460 10.57202 -0.000791 -0.001106 -0.001453
-----------------------------------------------------------------------------------
total drift: -0.012056 -0.023562 0.003034
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7434475641 eV
energy without entropy= -111.7252330055 energy(sigma->0) = -111.73737604
d Force = 0.5162122E-04[-0.336E-05, 0.107E-03] d Energy = 0.2364815E-04 0.280E-04
d Force =-0.1373842E-01[-0.132E-01,-0.143E-01] d Ewald =-0.1373841E-01-0.693E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5622471E-04 (-0.1435568E-02)
number of electron 54.0000008 magnetization 1.7423303
augmentation part 2.3908747 magnetization 0.1714273
free energy = -0.111743496682E+03 energy without entropy= -0.111725161357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1312676E-04 (-0.4010062E-04)
number of electron 54.0000008 magnetization 1.7420836
augmentation part 2.3920960 magnetization 0.1851377
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2935
0.2935
free energy = -0.111743483555E+03 energy without entropy= -0.111723330009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.7518399E-05 (-0.6385369E-05)
number of electron 54.0000008 magnetization 1.7420836
augmentation part 2.3920960 magnetization 0.1851377
free energy = -0.111743476037E+03 energy without entropy= -0.111724411067E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3558 2 -59.1256 3 -59.3962 4 -60.0100 5 -59.2681
6 -60.0920 7 -42.5313 8 -42.5447 9 -42.5549 10 -42.2583
11 -42.3218 12 -42.2336 13 -42.1622 14 -41.4578 15 -41.5065
16 -42.3636 17 -42.3672 18 -42.3425 19 -81.0734 20 -79.6954
21 -81.0938
E-fermi : -4.5642 XC(G=0): -0.2837 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9351 1.00000
2 -25.4801 1.00000
3 -24.4474 1.00000
4 -19.3833 1.00000
5 -17.5401 1.00000
6 -17.1606 1.00000
7 -15.7163 1.00000
8 -14.7358 1.00000
9 -13.3694 1.00000
10 -12.2583 1.00000
11 -11.9301 1.00000
12 -11.4306 1.00000
13 -11.3506 1.00000
14 -11.1712 1.00000
15 -10.9429 1.00000
16 -10.7285 1.00000
17 -10.4055 1.00000
18 -10.3535 1.00000
19 -9.5441 1.00000
20 -9.0501 1.00000
21 -8.1891 1.00000
22 -7.8709 1.00000
23 -7.8202 1.00000
24 -7.3761 1.00000
25 -7.2661 1.00000
26 -6.4548 1.00000
27 -5.3949 1.00000
28 -4.6641 0.86968
29 -2.1083 -0.00000
30 -0.7227 -0.00000
31 -0.5887 -0.00000
32 -0.3373 -0.00000
33 -0.2324 -0.00000
34 -0.1117 -0.00000
35 -0.0788 -0.00000
36 0.1300 -0.00000
37 0.1588 -0.00000
38 0.2090 -0.00000
39 0.2632 -0.00000
40 0.2990 -0.00000
41 0.3347 -0.00000
42 0.3608 -0.00000
43 0.4253 -0.00000
44 0.4656 -0.00000
45 0.4738 -0.00000
46 0.5131 -0.00000
47 0.5541 -0.00000
48 0.5598 -0.00000
49 0.5875 -0.00000
50 0.5978 -0.00000
51 0.6221 -0.00000
52 0.6371 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8437 1.00000
2 -25.3897 1.00000
3 -23.5530 1.00000
4 -19.3418 1.00000
5 -17.5110 1.00000
6 -17.1404 1.00000
7 -15.3903 1.00000
8 -14.6644 1.00000
9 -13.2675 1.00000
10 -12.2088 1.00000
11 -11.8639 1.00000
12 -11.3759 1.00000
13 -11.3185 1.00000
14 -11.1342 1.00000
15 -10.9276 1.00000
16 -10.3539 1.00000
17 -10.2585 1.00000
18 -10.0790 1.00000
19 -9.1129 1.00000
20 -8.8641 1.00000
21 -8.0102 1.00000
22 -7.7844 1.00000
23 -7.7306 1.00000
24 -7.3306 1.00000
25 -7.1721 1.00000
26 -4.9896 1.00520
27 -4.4625 0.12512
28 -3.1557 -0.00000
29 -2.0415 -0.00000
30 -0.6204 -0.00000
31 -0.4817 -0.00000
32 -0.2791 -0.00000
33 -0.1460 -0.00000
34 -0.0624 -0.00000
35 0.0895 -0.00000
36 0.1645 -0.00000
37 0.2108 -0.00000
38 0.2772 -0.00000
39 0.2994 -0.00000
40 0.3454 -0.00000
41 0.3883 -0.00000
42 0.3980 -0.00000
43 0.4636 -0.00000
44 0.4937 -0.00000
45 0.5053 -0.00000
46 0.5398 -0.00000
47 0.5740 -0.00000
48 0.5849 -0.00000
49 0.5976 -0.00000
50 0.6313 -0.00000
51 0.6455 -0.00000
52 0.6818 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.019 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.162 -4.571 -1.692 -1.541 -1.634 0.662 0.494 0.648
-4.571 2.579 1.187 0.953 1.152 -0.420 -0.251 -0.414
-1.692 1.187 5.101 -0.453 -0.462 -1.621 0.149 0.221
-1.541 0.953 -0.453 2.583 -0.497 0.148 -0.581 0.159
-1.634 1.152 -0.462 -0.497 4.962 0.220 0.160 -1.549
0.662 -0.420 -1.621 0.148 0.220 0.542 -0.041 -0.091
0.494 -0.251 0.149 -0.581 0.160 -0.041 0.155 -0.044
0.648 -0.414 0.221 0.159 -1.549 -0.091 -0.044 0.509
total augmentation occupancy for first ion, spin component: 2
0.564 -0.356 0.015 -0.048 0.018 -0.012 -0.018 -0.010
-0.356 0.289 0.068 0.256 0.054 -0.002 -0.009 -0.002
0.015 0.068 0.158 0.159 0.055 -0.043 -0.002 -0.004
-0.048 0.256 0.159 0.559 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.055 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.57900 1781.71211 182.77285 199.65603 -337.03913 -320.14225
Hartree 1718.56130 2180.24811 1040.79451 102.72895 -273.01860 -229.02322
E(xc) -214.42059 -213.32903 -214.36039 0.74705 0.00680 -0.32560
Local -3356.89620 -4501.05353 -1816.88305 -295.16461 608.11251 542.22157
n-local -86.13907 -84.23397 -95.28024 -1.82039 -2.93857 -1.73452
augment 13.17752 12.08978 16.50479 0.25201 0.56371 0.41163
Kinetic 848.95226 820.78246 882.08756 -6.27988 4.27247 8.51422
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2416276 -2.8399251 -3.4198253 0.1191629 -0.0408071 -0.0781721
in kB -0.4328052 -0.3791720 -0.4565972 0.0159100 -0.0054483 -0.0104371
external PRESSURE = -0.4228581 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.968E+02 -.593E+02 -.816E+02 0.974E+02 0.600E+02 0.797E+02 -.685E+00 -.685E+00 0.187E+01 0.872E-03 0.325E-02 0.489E-02
-.451E+02 0.298E+02 0.765E+02 0.435E+02 -.315E+02 -.755E+02 0.154E+01 0.166E+01 -.106E+01 -.135E-01 -.688E-04 0.932E-02
-.125E+03 -.128E+03 0.168E+02 0.125E+03 0.129E+03 -.168E+02 -.664E+00 -.562E+00 -.381E-01 -.674E-02 -.441E-02 0.960E-02
0.677E+02 0.169E+03 -.790E+02 -.719E+02 -.174E+03 0.820E+02 0.413E+01 0.511E+01 -.295E+01 0.585E-02 0.535E-02 0.391E-02
-.494E+02 -.113E+03 0.121E+02 0.505E+02 0.117E+03 -.126E+02 -.107E+01 -.425E+01 0.498E+00 0.865E-02 0.268E-01 0.133E-01
0.112E+03 -.163E+03 -.777E+00 -.115E+03 0.169E+03 0.354E+00 0.302E+01 -.641E+01 0.438E+00 0.181E-01 -.121E-01 -.758E-02
-.141E+02 0.264E+02 0.697E+02 0.142E+02 -.291E+02 -.745E+02 -.107E+00 0.266E+01 0.488E+01 -.316E-02 0.159E-02 0.111E-02
-.467E+02 -.350E+02 0.458E+02 0.498E+02 0.371E+02 -.500E+02 -.316E+01 -.215E+01 0.423E+01 -.156E-02 0.492E-03 0.141E-02
-.232E+02 -.466E+02 -.472E+02 0.234E+02 0.494E+02 0.522E+02 -.200E+00 -.281E+01 -.497E+01 -.537E-03 -.303E-02 0.259E-02
-.277E+02 0.739E+02 -.173E+02 0.308E+02 -.787E+02 0.180E+02 -.302E+01 0.479E+01 -.742E+00 0.575E-03 0.198E-02 0.213E-02
0.266E+02 0.706E+01 -.713E+02 -.285E+02 -.532E+01 0.763E+02 0.183E+01 -.175E+01 -.502E+01 0.599E-03 0.125E-02 -.140E-02
0.586E+02 0.405E+02 0.282E+02 -.631E+02 -.416E+02 -.314E+02 0.451E+01 0.112E+01 0.324E+01 0.239E-02 -.301E-03 0.348E-03
-.596E+02 0.667E+01 0.435E+00 0.645E+02 -.802E+01 -.354E+00 -.490E+01 0.136E+01 -.826E-01 0.351E-02 0.194E-02 -.259E-03
0.647E+01 -.381E+02 0.529E+02 -.718E+01 0.406E+02 -.575E+02 0.704E+00 -.258E+01 0.462E+01 0.202E-02 0.398E-02 -.904E-03
0.526E+01 -.461E+02 -.456E+02 -.584E+01 0.494E+02 0.497E+02 0.573E+00 -.327E+01 -.414E+01 -.128E-03 0.434E-02 0.277E-02
0.775E+02 -.142E+02 0.822E+01 -.831E+02 0.137E+02 -.895E+01 0.566E+01 0.449E+00 0.724E+00 0.382E-03 -.183E-02 -.110E-02
0.574E+01 -.538E+02 -.569E+02 -.480E+01 0.566E+02 0.617E+02 -.940E+00 -.286E+01 -.473E+01 0.450E-02 0.387E-03 -.664E-03
-.307E+01 -.557E+02 0.500E+02 0.520E+01 0.586E+02 -.543E+02 -.213E+01 -.288E+01 0.432E+01 0.253E-02 -.282E-02 -.211E-02
-.156E+03 0.118E+03 0.499E+02 0.182E+03 -.126E+03 -.693E+02 -.261E+02 0.761E+01 0.194E+02 0.135E-01 0.892E-02 0.127E-01
0.127E+03 0.166E+03 -.143E+02 -.150E+03 -.201E+03 0.178E+02 0.222E+02 0.358E+02 -.343E+01 -.317E-01 0.241E-01 -.160E-03
0.141E+03 0.564E+02 -.147E+02 -.158E+03 -.848E+02 0.136E+02 0.169E+02 0.284E+02 0.107E+01 0.434E-01 -.931E-02 0.225E-01
-----------------------------------------------------------------------------------------------
-.182E+02 -.588E+02 -.182E+02 0.284E-13 0.000E+00 0.391E-13 0.181E+02 0.587E+02 0.181E+02 0.496E-01 0.506E-01 0.724E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73802 10.23167 10.71214 0.006015 0.010937 -0.008831
6.81902 10.95125 9.36703 -0.026027 -0.038831 0.001780
7.54957 12.06291 9.52649 0.032180 0.015342 -0.030483
5.02765 7.63568 11.27234 -0.004421 0.001549 0.009220
24.52394 10.16198 9.68894 0.000110 -0.014542 0.003944
3.59150 11.93881 10.50516 0.023572 0.006473 0.008159
6.83815 10.42855 8.40061 0.003180 0.006013 0.008583
8.15613 12.47831 8.71549 -0.010245 -0.002344 0.017980
7.58293 12.60207 10.47770 -0.009200 0.012047 0.006942
5.61099 6.71593 11.41381 0.003442 -0.008853 -0.007322
4.67739 7.99270 12.25396 0.002342 0.000980 0.001812
4.15317 7.42075 10.64036 -0.016485 -0.001540 -0.003009
25.60519 9.86380 9.70658 -0.002127 0.004517 -0.002297
24.38286 10.70586 8.72808 -0.001880 0.000466 -0.003033
24.40889 10.85395 10.55459 -0.002951 -0.003903 -0.002081
2.50636 11.84885 10.36627 -0.014712 -0.011235 -0.005061
3.78546 12.49515 11.43645 -0.002302 -0.003299 0.006008
4.01802 12.49905 9.65704 -0.001740 0.006340 0.004806
5.87143 8.59629 10.62843 0.003427 0.014839 -0.008779
23.79618 9.01777 9.79785 0.008156 0.006699 -0.000734
4.13066 10.61474 10.57167 0.009668 -0.001652 0.002398
-----------------------------------------------------------------------------------
total drift: -0.003906 -0.022975 -0.003154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7434760368 eV
energy without entropy= -111.7244110668 energy(sigma->0) = -111.73712105
d Force = 0.7337886E-04[ 0.653E-04, 0.814E-04] d Energy = 0.2847277E-04 0.449E-04
d Force = 0.7111470E-01[ 0.716E-01, 0.706E-01] d Ewald = 0.7111469E-01 0.956E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000028 1 .order -0.000073 -0.000081 -0.000065
(g-gl).g = 0.607E-03 g.g = 0.388E-03 gl.gl = 0.683E-03
g(Force) = 0.388E-03 g(Stress)= 0.000E+00 ortho =-0.143E-04
gamma = 0.88870
trial = 0.21674
opt step = 0.86695 (harmonic = 1.09823) maximal distance =0.00529927
next E = -111.743654 (d E = -0.00021)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.9162494E-04 (-0.1283757E-01)
number of electron 54.0000007 magnetization 1.7433555
augmentation part 2.3897507 magnetization 0.1570643
free energy = -0.111743391930E+03 energy without entropy= -0.111727030414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3526779E-03 (-0.3749299E-03)
number of electron 54.0000007 magnetization 1.7424948
augmentation part 2.3946851 magnetization 0.2113342
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2928
0.2928
free energy = -0.111743039252E+03 energy without entropy= -0.111719432422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1669087E-03 (-0.7729407E-04)
number of electron 54.0000007 magnetization 1.7417701
augmentation part 2.3923007 magnetization 0.1886844
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6226
0.7998 0.4454
free energy = -0.111743206161E+03 energy without entropy= -0.111722820034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2634295E-03 (-0.4843075E-04)
number of electron 54.0000007 magnetization 1.7426642
augmentation part 2.3882337 magnetization 0.1392100
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6940
1.2415 0.4203 0.4203
free energy = -0.111743469591E+03 energy without entropy= -0.111729348505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2881442E-03 (-0.3077462E-04)
number of electron 54.0000007 magnetization 1.7425186
augmentation part 2.3919472 magnetization 0.1830731
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9144
2.1792 0.7001 0.3891 0.3891
free energy = -0.111743181446E+03 energy without entropy= -0.111723410263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 6) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3612782E-03 (-0.7599924E-05)
number of electron 54.0000007 magnetization 1.7425068
augmentation part 2.3912914 magnetization 0.1766587
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7536
2.0753 0.6912 0.3864 0.3864 0.2286
free energy = -0.111743542725E+03 energy without entropy= -0.111724615725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1002644E-04 (-0.1412504E-05)
number of electron 54.0000007 magnetization 1.7424991
augmentation part 2.3911941 magnetization 0.1756105
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7931
2.1324 0.3902 0.3902 0.6975 0.6133 0.5350
free energy = -0.111743552751E+03 energy without entropy= -0.111724753400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2220362E-04 (-0.2271916E-06)
number of electron 54.0000007 magnetization 1.7424935
augmentation part 2.3911272 magnetization 0.1748804
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9814
2.1726 1.2543 1.2543 0.3905 0.3905 0.7606 0.6472
free energy = -0.111743530547E+03 energy without entropy= -0.111724822640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 9) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5810592E-05 (-0.4844691E-07)
number of electron 54.0000007 magnetization 1.7424935
augmentation part 2.3911272 magnetization 0.1748804
free energy = -0.111743536358E+03 energy without entropy= -0.111724841811E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3566 2 -59.1245 3 -59.3943 4 -60.0095 5 -59.2691
6 -60.0845 7 -42.5318 8 -42.5459 9 -42.5609 10 -42.2549
11 -42.3150 12 -42.2283 13 -42.1652 14 -41.4512 15 -41.5198
16 -42.3686 17 -42.3675 18 -42.3481 19 -81.0739 20 -79.6969
21 -81.0860
E-fermi : -4.5654 XC(G=0): -0.2787 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9293 1.00000
2 -25.4747 1.00000
3 -24.4502 1.00000
4 -19.3845 1.00000
5 -17.5376 1.00000
6 -17.1581 1.00000
7 -15.7192 1.00000
8 -14.7379 1.00000
9 -13.3665 1.00000
10 -12.2549 1.00000
11 -11.9297 1.00000
12 -11.4281 1.00000
13 -11.3491 1.00000
14 -11.1698 1.00000
15 -10.9400 1.00000
16 -10.7318 1.00000
17 -10.4057 1.00000
18 -10.3558 1.00000
19 -9.5458 1.00000
20 -9.0517 1.00000
21 -8.1863 1.00000
22 -7.8666 1.00000
23 -7.8204 1.00000
24 -7.3747 1.00000
25 -7.2619 1.00000
26 -6.4582 1.00000
27 -5.3965 1.00000
28 -4.6660 0.87163
29 -2.1093 -0.00000
30 -0.7192 -0.00000
31 -0.5809 -0.00000
32 -0.3329 -0.00000
33 -0.2251 -0.00000
34 -0.1082 -0.00000
35 -0.0697 -0.00000
36 0.1422 -0.00000
37 0.1690 -0.00000
38 0.2230 -0.00000
39 0.2733 -0.00000
40 0.3109 -0.00000
41 0.3512 -0.00000
42 0.3723 -0.00000
43 0.4397 -0.00000
44 0.4779 -0.00000
45 0.4856 -0.00000
46 0.5296 -0.00000
47 0.5656 -0.00000
48 0.5761 -0.00000
49 0.5980 -0.00000
50 0.6096 -0.00000
51 0.6360 -0.00000
52 0.6491 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8381 1.00000
2 -25.3839 1.00000
3 -23.5548 1.00000
4 -19.3430 1.00000
5 -17.5085 1.00000
6 -17.1378 1.00000
7 -15.3929 1.00000
8 -14.6665 1.00000
9 -13.2644 1.00000
10 -12.2053 1.00000
11 -11.8635 1.00000
12 -11.3734 1.00000
13 -11.3170 1.00000
14 -11.1327 1.00000
15 -10.9247 1.00000
16 -10.3541 1.00000
17 -10.2608 1.00000
18 -10.0818 1.00000
19 -9.1144 1.00000
20 -8.8654 1.00000
21 -8.0071 1.00000
22 -7.7805 1.00000
23 -7.7303 1.00000
24 -7.3288 1.00000
25 -7.1678 1.00000
26 -4.9912 1.00515
27 -4.4629 0.12322
28 -3.1580 -0.00000
29 -2.0421 -0.00000
30 -0.6237 -0.00000
31 -0.4790 -0.00000
32 -0.2840 -0.00000
33 -0.1487 -0.00000
34 -0.0641 -0.00000
35 0.0854 -0.00000
36 0.1608 -0.00000
37 0.2000 -0.00000
38 0.2738 -0.00000
39 0.2906 -0.00000
40 0.3460 -0.00000
41 0.3771 -0.00000
42 0.3881 -0.00000
43 0.4577 -0.00000
44 0.4868 -0.00000
45 0.4993 -0.00000
46 0.5297 -0.00000
47 0.5660 -0.00000
48 0.5764 -0.00000
49 0.5892 -0.00000
50 0.6348 -0.00000
51 0.6412 -0.00000
52 0.6795 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.019 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.168 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.146 -4.562 -1.697 -1.544 -1.617 0.664 0.494 0.641
-4.562 2.575 1.190 0.956 1.142 -0.421 -0.251 -0.410
-1.697 1.190 5.099 -0.452 -0.455 -1.620 0.149 0.218
-1.544 0.956 -0.452 2.585 -0.498 0.148 -0.581 0.160
-1.617 1.142 -0.455 -0.498 4.947 0.218 0.160 -1.543
0.664 -0.421 -1.620 0.148 0.218 0.542 -0.041 -0.090
0.494 -0.251 0.149 -0.581 0.160 -0.041 0.155 -0.045
0.641 -0.410 0.218 0.160 -1.543 -0.090 -0.045 0.507
total augmentation occupancy for first ion, spin component: 2
0.563 -0.356 0.015 -0.050 0.018 -0.012 -0.018 -0.010
-0.356 0.290 0.069 0.258 0.054 -0.002 -0.009 -0.002
0.015 0.069 0.158 0.160 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.160 0.562 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.055 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.37407 1782.18866 182.28208 199.74511 -336.38076 -320.87286
Hartree 1718.47207 2180.53082 1040.49894 102.62208 -272.58723 -229.35364
E(xc) -214.42590 -213.33325 -214.36856 0.74624 0.00582 -0.32460
Local -3356.59600 -4501.78188 -1816.13634 -295.11954 607.05344 543.19916
n-local -86.15525 -84.23485 -95.27138 -1.81218 -2.92765 -1.74701
augment 13.17281 12.08476 16.50176 0.25271 0.55628 0.42288
Kinetic 848.94747 820.76372 882.15676 -6.26871 4.20975 8.61348
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2665833 -2.8378979 -3.3925868 0.1657028 -0.0703528 -0.0625816
in kB -0.4361371 -0.3789013 -0.4529605 0.0221238 -0.0093931 -0.0083556
external PRESSURE = -0.4226663 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.594E+02 -.816E+02 0.972E+02 0.601E+02 0.798E+02 -.748E+00 -.684E+00 0.185E+01 0.235E-02 -.760E-03 -.414E-03
-.450E+02 0.298E+02 0.764E+02 0.434E+02 -.314E+02 -.753E+02 0.156E+01 0.165E+01 -.106E+01 0.613E-02 -.125E-02 -.134E-02
-.125E+03 -.128E+03 0.170E+02 0.125E+03 0.129E+03 -.170E+02 -.671E+00 -.561E+00 -.376E-01 0.303E-02 -.213E-03 -.174E-02
0.678E+02 0.169E+03 -.790E+02 -.719E+02 -.175E+03 0.820E+02 0.413E+01 0.511E+01 -.294E+01 0.996E-03 -.575E-03 -.136E-02
-.493E+02 -.113E+03 0.123E+02 0.503E+02 0.117E+03 -.128E+02 -.107E+01 -.425E+01 0.528E+00 -.106E-02 -.538E-02 -.808E-02
0.112E+03 -.163E+03 -.104E+01 -.115E+03 0.169E+03 0.622E+00 0.303E+01 -.641E+01 0.421E+00 -.237E-02 0.135E-02 0.260E-02
-.142E+02 0.265E+02 0.696E+02 0.144E+02 -.292E+02 -.745E+02 -.123E+00 0.267E+01 0.487E+01 0.998E-03 -.974E-04 0.156E-03
-.468E+02 -.349E+02 0.458E+02 0.499E+02 0.370E+02 -.500E+02 -.317E+01 -.214E+01 0.424E+01 0.169E-03 -.209E-03 0.283E-03
-.231E+02 -.467E+02 -.471E+02 0.232E+02 0.496E+02 0.521E+02 -.190E+00 -.283E+01 -.497E+01 0.472E-03 0.390E-04 -.276E-03
-.277E+02 0.739E+02 -.171E+02 0.307E+02 -.787E+02 0.178E+02 -.301E+01 0.479E+01 -.726E+00 0.578E-03 -.370E-03 0.239E-04
0.265E+02 0.715E+01 -.714E+02 -.283E+02 -.542E+01 0.764E+02 0.181E+01 -.174E+01 -.502E+01 -.111E-03 0.110E-03 0.310E-03
0.587E+02 0.404E+02 0.281E+02 -.633E+02 -.415E+02 -.313E+02 0.452E+01 0.111E+01 0.323E+01 0.942E-04 -.378E-03 -.425E-03
-.597E+02 0.657E+01 0.398E+00 0.646E+02 -.792E+01 -.315E+00 -.490E+01 0.135E+01 -.883E-01 -.976E-03 -.340E-03 0.746E-04
0.655E+01 -.381E+02 0.529E+02 -.727E+01 0.406E+02 -.576E+02 0.712E+00 -.258E+01 0.462E+01 -.557E-03 -.672E-03 0.200E-03
0.532E+01 -.461E+02 -.456E+02 -.590E+01 0.494E+02 0.497E+02 0.576E+00 -.327E+01 -.414E+01 0.385E-03 -.502E-03 -.843E-03
0.775E+02 -.142E+02 0.834E+01 -.832E+02 0.137E+02 -.908E+01 0.567E+01 0.454E+00 0.737E+00 0.426E-03 0.328E-03 0.577E-03
0.579E+01 -.536E+02 -.571E+02 -.486E+01 0.565E+02 0.619E+02 -.938E+00 -.285E+01 -.475E+01 -.405E-03 0.125E-03 -.544E-03
-.319E+01 -.558E+02 0.499E+02 0.534E+01 0.587E+02 -.542E+02 -.214E+01 -.289E+01 0.432E+01 -.455E-03 0.146E-03 0.463E-03
-.156E+03 0.118E+03 0.500E+02 0.182E+03 -.126E+03 -.694E+02 -.261E+02 0.756E+01 0.194E+02 0.194E-02 -.150E-02 -.323E-02
0.127E+03 0.166E+03 -.144E+02 -.149E+03 -.202E+03 0.179E+02 0.222E+02 0.358E+02 -.346E+01 0.120E-01 -.647E-02 -.960E-03
0.141E+03 0.563E+02 -.143E+02 -.158E+03 -.848E+02 0.131E+02 0.169E+02 0.284E+02 0.115E+01 -.939E-02 0.480E-02 -.216E-02
-----------------------------------------------------------------------------------------------
-.181E+02 -.587E+02 -.181E+02 -.568E-13 -.568E-13 0.515E-13 0.180E+02 0.587E+02 0.181E+02 0.143E-01 -.118E-01 -.167E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73825 10.23237 10.71192 -0.036331 0.018636 -0.005665
6.81994 10.95086 9.36737 -0.022331 -0.037784 -0.001250
7.55000 12.06300 9.52544 0.024314 0.006419 -0.033464
5.02771 7.63633 11.27124 -0.019087 -0.010079 0.032906
24.52420 10.16124 9.68835 -0.007820 -0.006656 0.015842
3.59003 11.94008 10.50665 0.058561 -0.033087 0.010009
6.84212 10.42605 8.40240 0.000640 0.001944 0.002768
8.15778 12.47628 8.71482 -0.003037 0.002421 0.006989
7.58135 12.60459 10.47464 -0.008652 0.020909 0.025128
5.61014 6.71530 11.40971 0.001102 -0.003821 -0.009220
4.68015 7.99160 12.25505 0.007396 -0.003939 -0.012414
4.15092 7.42332 10.64149 -0.011708 0.001045 -0.002053
25.60556 9.86487 9.70695 0.007155 0.001114 -0.005397
24.38174 10.70519 8.72791 0.000038 0.002037 -0.008700
24.40832 10.85277 10.55428 -0.003249 -0.003616 -0.002776
2.50619 11.84965 10.36560 -0.045946 -0.010905 -0.008376
3.78293 12.49264 11.43971 -0.001887 0.010574 0.019359
4.01810 12.50170 9.66099 0.004731 0.018385 -0.008246
5.87073 8.59690 10.62782 0.013307 0.023106 -0.017574
23.79793 9.01619 9.79803 0.001261 0.001087 -0.001417
4.12942 10.61517 10.57061 0.041544 0.002207 0.003548
-----------------------------------------------------------------------------------
total drift: -0.008382 -0.023044 0.001767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7435363580 eV
energy without entropy= -111.7248418109 energy(sigma->0) = -111.73730484
d Force = 0.8301573E-04[-0.300E-04, 0.196E-03] d Energy = 0.6032121E-04 0.227E-04
d Force = 0.2191418E+00[ 0.223E+00, 0.215E+00] d Ewald = 0.2191412E+00 0.674E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1048385E-03 (-0.1044587E-02)
number of electron 54.0000006 magnetization 1.7425634
augmentation part 2.3910435 magnetization 0.1742508
free energy = -0.111743635386E+03 energy without entropy= -0.111725029772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1470825E-04 (-0.2053446E-04)
number of electron 54.0000006 magnetization 1.7424994
augmentation part 2.3912984 magnetization 0.1766836
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5943
0.5943
free energy = -0.111743650094E+03 energy without entropy= -0.111724680906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1365800E-04 (-0.1646074E-05)
number of electron 54.0000006 magnetization 1.7425342
augmentation part 2.3910730 magnetization 0.1747915
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7493
1.0086 0.4899
free energy = -0.111743663752E+03 energy without entropy= -0.111725024432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9130881E-05 (-0.1299604E-05)
number of electron 54.0000006 magnetization 1.7425342
augmentation part 2.3910730 magnetization 0.1747915
free energy = -0.111743672883E+03 energy without entropy= -0.111725294951E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3564 2 -59.1248 3 -59.3951 4 -60.0091 5 -59.2692
6 -60.0856 7 -42.5331 8 -42.5502 9 -42.5595 10 -42.2540
11 -42.3154 12 -42.2274 13 -42.1662 14 -41.4551 15 -41.5144
16 -42.3665 17 -42.3688 18 -42.3481 19 -81.0737 20 -79.6969
21 -81.0862
E-fermi : -4.5655 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 -25.9289 1.00000
2 -25.4742 1.00000
3 -24.4508 1.00000
4 -19.3838 1.00000
5 -17.5374 1.00000
6 -17.1578 1.00000
7 -15.7191 1.00000
8 -14.7393 1.00000
9 -13.3664 1.00000
10 -12.2545 1.00000
11 -11.9302 1.00000
12 -11.4283 1.00000
13 -11.3487 1.00000
14 -11.1698 1.00000
15 -10.9389 1.00000
16 -10.7322 1.00000
17 -10.4042 1.00000
18 -10.3556 1.00000
19 -9.5460 1.00000
20 -9.0530 1.00000
21 -8.1871 1.00000
22 -7.8666 1.00000
23 -7.8209 1.00000
24 -7.3740 1.00000
25 -7.2621 1.00000
26 -6.4582 1.00000
27 -5.3961 1.00000
28 -4.6667 0.87313
29 -2.1111 -0.00000
30 -0.7218 -0.00000
31 -0.5839 -0.00000
32 -0.3370 -0.00000
33 -0.2292 -0.00000
34 -0.1121 -0.00000
35 -0.0727 -0.00000
36 0.1469 -0.00000
37 0.1678 -0.00000
38 0.2207 -0.00000
39 0.2726 -0.00000
40 0.3061 -0.00000
41 0.3567 -0.00000
42 0.3658 -0.00000
43 0.4331 -0.00000
44 0.4730 -0.00000
45 0.4829 -0.00000
46 0.5308 -0.00000
47 0.5662 -0.00000
48 0.5769 -0.00000
49 0.5900 -0.00000
50 0.6136 -0.00000
51 0.6423 -0.00000
52 0.6538 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8377 1.00000
2 -25.3834 1.00000
3 -23.5554 1.00000
4 -19.3423 1.00000
5 -17.5083 1.00000
6 -17.1375 1.00000
7 -15.3927 1.00000
8 -14.6679 1.00000
9 -13.2642 1.00000
10 -12.2050 1.00000
11 -11.8642 1.00000
12 -11.3735 1.00000
13 -11.3167 1.00000
14 -11.1328 1.00000
15 -10.9237 1.00000
16 -10.3526 1.00000
17 -10.2609 1.00000
18 -10.0818 1.00000
19 -9.1146 1.00000
20 -8.8667 1.00000
21 -8.0077 1.00000
22 -7.7804 1.00000
23 -7.7309 1.00000
24 -7.3281 1.00000
25 -7.1680 1.00000
26 -4.9912 1.00517
27 -4.4625 0.12170
28 -3.1585 -0.00000
29 -2.0438 -0.00000
30 -0.6211 -0.00000
31 -0.4770 -0.00000
32 -0.2810 -0.00000
33 -0.1466 -0.00000
34 -0.0625 -0.00000
35 0.0865 -0.00000
36 0.1543 -0.00000
37 0.2036 -0.00000
38 0.2716 -0.00000
39 0.2897 -0.00000
40 0.3401 -0.00000
41 0.3790 -0.00000
42 0.3916 -0.00000
43 0.4607 -0.00000
44 0.4817 -0.00000
45 0.4946 -0.00000
46 0.5276 -0.00000
47 0.5674 -0.00000
48 0.5755 -0.00000
49 0.5857 -0.00000
50 0.6269 -0.00000
51 0.6355 -0.00000
52 0.6713 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.004 0.019 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.168 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.148 -4.563 -1.697 -1.545 -1.615 0.664 0.495 0.641
-4.563 2.575 1.190 0.957 1.141 -0.421 -0.251 -0.410
-1.697 1.190 5.098 -0.452 -0.455 -1.620 0.149 0.218
-1.545 0.957 -0.452 2.585 -0.498 0.148 -0.581 0.160
-1.615 1.141 -0.455 -0.498 4.948 0.218 0.161 -1.543
0.664 -0.421 -1.620 0.148 0.218 0.542 -0.041 -0.090
0.495 -0.251 0.149 -0.581 0.161 -0.041 0.155 -0.045
0.641 -0.410 0.218 0.160 -1.543 -0.090 -0.045 0.507
total augmentation occupancy for first ion, spin component: 2
0.563 -0.356 0.014 -0.050 0.018 -0.012 -0.018 -0.010
-0.356 0.290 0.069 0.258 0.054 -0.002 -0.009 -0.002
0.014 0.069 0.158 0.160 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.160 0.562 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.055 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.31737 1782.30463 182.17452 199.63148 -336.18579 -321.15878
Hartree 1718.40449 2180.65810 1040.47721 102.57372 -272.43330 -229.53534
E(xc) -214.42543 -213.33174 -214.36869 0.74558 0.00687 -0.32655
Local -3356.45938 -4502.03449 -1816.03937 -294.98135 606.66626 543.69577
n-local -86.13579 -84.22836 -95.26113 -1.81348 -2.93533 -1.72889
augment 13.16798 12.08363 16.50068 0.25411 0.56096 0.41478
Kinetic 848.90702 820.75047 882.17759 -6.25290 4.25826 8.56126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2795825 -2.8536087 -3.3950418 0.1571579 -0.0620772 -0.0777482
in kB -0.4378727 -0.3809989 -0.4532882 0.0209829 -0.0082882 -0.0103805
external PRESSURE = -0.4240533 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.594E+02 -.816E+02 0.972E+02 0.601E+02 0.798E+02 -.758E+00 -.690E+00 0.183E+01 -.160E-02 -.180E-02 -.453E-02
-.451E+02 0.297E+02 0.763E+02 0.435E+02 -.314E+02 -.753E+02 0.157E+01 0.166E+01 -.107E+01 0.617E-02 0.496E-02 -.101E-01
-.125E+03 -.128E+03 0.170E+02 0.125E+03 0.129E+03 -.170E+02 -.678E+00 -.564E+00 -.316E-01 0.578E-02 0.633E-02 -.275E-02
0.677E+02 0.169E+03 -.790E+02 -.719E+02 -.175E+03 0.820E+02 0.413E+01 0.511E+01 -.294E+01 -.394E-02 -.106E-01 0.264E-02
-.492E+02 -.113E+03 0.123E+02 0.503E+02 0.117E+03 -.128E+02 -.107E+01 -.425E+01 0.524E+00 -.122E-01 -.236E-01 -.117E-02
0.112E+03 -.163E+03 -.110E+01 -.115E+03 0.169E+03 0.701E+00 0.302E+01 -.641E+01 0.416E+00 -.820E-02 0.678E-02 -.376E-02
-.143E+02 0.266E+02 0.696E+02 0.144E+02 -.292E+02 -.745E+02 -.129E+00 0.267E+01 0.487E+01 0.523E-03 -.876E-04 -.277E-02
-.468E+02 -.349E+02 0.458E+02 0.500E+02 0.370E+02 -.500E+02 -.318E+01 -.214E+01 0.424E+01 0.109E-02 0.128E-02 -.873E-03
-.230E+02 -.468E+02 -.471E+02 0.232E+02 0.496E+02 0.521E+02 -.186E+00 -.284E+01 -.497E+01 0.167E-02 0.158E-02 -.570E-04
-.277E+02 0.739E+02 -.170E+02 0.307E+02 -.787E+02 0.177E+02 -.301E+01 0.479E+01 -.720E+00 -.715E-04 -.165E-02 0.849E-03
0.264E+02 0.717E+01 -.714E+02 -.282E+02 -.544E+01 0.764E+02 0.180E+01 -.174E+01 -.502E+01 -.135E-02 -.183E-02 0.996E-03
0.587E+02 0.404E+02 0.280E+02 -.633E+02 -.415E+02 -.313E+02 0.452E+01 0.111E+01 0.322E+01 -.854E-03 -.195E-02 -.137E-03
-.597E+02 0.654E+01 0.389E+00 0.646E+02 -.789E+01 -.308E+00 -.490E+01 0.135E+01 -.897E-01 -.499E-02 -.165E-02 0.319E-03
0.658E+01 -.381E+02 0.529E+02 -.729E+01 0.406E+02 -.575E+02 0.714E+00 -.258E+01 0.462E+01 -.111E-02 -.339E-02 0.290E-02
0.533E+01 -.461E+02 -.456E+02 -.592E+01 0.494E+02 0.498E+02 0.577E+00 -.327E+01 -.414E+01 -.665E-03 -.381E-02 -.253E-02
0.775E+02 -.142E+02 0.837E+01 -.832E+02 0.137E+02 -.912E+01 0.567E+01 0.454E+00 0.741E+00 -.192E-02 0.656E-03 -.386E-03
0.582E+01 -.536E+02 -.572E+02 -.489E+01 0.564E+02 0.619E+02 -.935E+00 -.284E+01 -.476E+01 -.129E-02 0.222E-02 0.116E-03
-.321E+01 -.558E+02 0.498E+02 0.536E+01 0.587E+02 -.542E+02 -.215E+01 -.290E+01 0.432E+01 -.115E-02 0.122E-02 -.151E-02
-.156E+03 0.118E+03 0.500E+02 0.182E+03 -.126E+03 -.694E+02 -.261E+02 0.756E+01 0.194E+02 0.110E-02 -.213E-01 -.337E-02
0.127E+03 0.166E+03 -.144E+02 -.149E+03 -.202E+03 0.179E+02 0.222E+02 0.358E+02 -.346E+01 -.215E-03 0.684E-02 -.103E-02
0.141E+03 0.564E+02 -.141E+02 -.158E+03 -.848E+02 0.130E+02 0.169E+02 0.284E+02 0.117E+01 -.185E-01 -.858E-03 -.494E-02
-----------------------------------------------------------------------------------------------
-.180E+02 -.587E+02 -.181E+02 -.284E-13 -.426E-13 -.373E-13 0.180E+02 0.587E+02 0.181E+02 -.417E-01 -.406E-01 -.321E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73813 10.23266 10.71183 -0.035735 0.017734 -0.000773
6.82009 10.95055 9.36746 -0.010895 -0.022276 -0.000741
7.55024 12.06305 9.52497 0.008717 -0.007752 -0.022220
5.02763 7.63646 11.27108 -0.017862 -0.010551 0.026626
24.52423 10.16100 9.68826 -0.009833 0.000040 0.020019
3.58990 11.94028 10.50712 0.048737 -0.037444 0.009741
6.84327 10.42534 8.40292 -0.000248 -0.001142 -0.001007
8.15824 12.47571 8.71466 0.002470 0.005423 -0.000955
7.58085 12.60542 10.47389 -0.008368 0.019341 0.021942
5.60990 6.71510 11.40849 0.000359 -0.002139 -0.009319
4.68098 7.99127 12.25531 0.006897 -0.002851 -0.010364
4.15022 7.42407 10.64181 -0.008960 0.002306 -0.000352
25.60571 9.86518 9.70703 0.008416 -0.000733 -0.008584
24.38141 10.70500 8.72781 0.002183 -0.001375 -0.008547
24.40814 10.85242 10.55418 -0.003951 -0.000158 -0.001878
2.50591 11.84982 10.36536 -0.038230 -0.009911 -0.006736
3.78220 12.49197 11.44074 -0.001461 0.011690 0.020005
4.01814 12.50256 9.66209 0.006203 0.019573 -0.008990
5.87060 8.59719 10.62756 0.010810 0.020090 -0.016521
23.79844 9.01574 9.79808 0.000083 -0.004678 -0.004017
4.12927 10.61531 10.57033 0.040669 0.004814 0.002672
-----------------------------------------------------------------------------------
total drift: -0.008488 -0.024663 0.001812
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7436728831 eV
energy without entropy= -111.7252949510 energy(sigma->0) = -111.73754691
d Force = 0.8178260E-04[ 0.739E-04, 0.896E-04] d Energy = 0.1365250E-03-0.547E-04
d Force = 0.4828559E-01[ 0.487E-01, 0.479E-01] d Ewald = 0.4828559E-01 0.999E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000137 1 .order -0.000082 -0.000090 -0.000074
(g-gl).g = 0.702E-03 g.g = 0.954E-03 gl.gl = 0.388E-03
g(Force) = 0.954E-03 g(Stress)= 0.000E+00 ortho =-0.461E-04
gamma = 1.80857
trial = 0.10296
opt step = 0.41183 (harmonic = 0.58813) maximal distance =0.00456547
next E = -111.743792 (d E = -0.00026)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3118685E-06 (-0.9351546E-02)
number of electron 54.0000005 magnetization 1.7427189
augmentation part 2.3908922 magnetization 0.1742518
free energy = -0.111743663440E+03 energy without entropy= -0.111725063803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1617766E-04 (-0.1687951E-03)
number of electron 54.0000005 magnetization 1.7424335
augmentation part 2.3914460 magnetization 0.1800036
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6759
0.6759
free energy = -0.111743647263E+03 energy without entropy= -0.111724296444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1127581E-03 (-0.1189649E-04)
number of electron 54.0000005 magnetization 1.7426477
augmentation part 2.3903274 magnetization 0.1683190
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6394
0.9356 0.3431
free energy = -0.111743760021E+03 energy without entropy= -0.111726085199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1031530E-04 (-0.5225660E-05)
number of electron 54.0000005 magnetization 1.7431124
augmentation part 2.3905530 magnetization 0.1693563
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
1.8423 0.6506 0.5072
free energy = -0.111743770336E+03 energy without entropy= -0.111725764464E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2146673E-04 (-0.8292448E-05)
number of electron 54.0000005 magnetization 1.7427992
augmentation part 2.3925410 magnetization 0.1935229
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9147
2.1876 0.7159 0.3777 0.3777
free energy = -0.111743791803E+03 energy without entropy= -0.111722871772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7936494E-04 (-0.5037812E-05)
number of electron 54.0000005 magnetization 1.7428126
augmentation part 2.3910315 magnetization 0.1756640
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8317
2.0812 0.7310 0.5804 0.3830 0.3830
free energy = -0.111743712438E+03 energy without entropy= -0.111724958793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8928724E-04 (-0.7463833E-06)
number of electron 54.0000005 magnetization 1.7428122
augmentation part 2.3910297 magnetization 0.1756059
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7608
2.0347 0.7019 0.5242 0.5242 0.3899 0.3899
free energy = -0.111743801725E+03 energy without entropy= -0.111725055276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3084053E-05 (-0.8004300E-07)
number of electron 54.0000005 magnetization 1.7428122
augmentation part 2.3910297 magnetization 0.1756059
free energy = -0.111743798641E+03 energy without entropy= -0.111725061316E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3547 2 -59.1234 3 -59.3947 4 -60.0093 5 -59.2705
6 -60.0853 7 -42.5346 8 -42.5589 9 -42.5557 10 -42.2523
11 -42.3174 12 -42.2239 13 -42.1688 14 -41.4538 15 -41.5170
16 -42.3595 17 -42.3697 18 -42.3507 19 -81.0710 20 -79.6997
21 -81.0858
E-fermi : -4.5668 XC(G=0): -0.2798 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9263 1.00000
2 -25.4714 1.00000
3 -24.4552 1.00000
4 -19.3798 1.00000
5 -17.5358 1.00000
6 -17.1563 1.00000
7 -15.7205 1.00000
8 -14.7417 1.00000
9 -13.3649 1.00000
10 -12.2524 1.00000
11 -11.9302 1.00000
12 -11.4279 1.00000
13 -11.3465 1.00000
14 -11.1692 1.00000
15 -10.9354 1.00000
16 -10.7349 1.00000
17 -10.3983 1.00000
18 -10.3572 1.00000
19 -9.5488 1.00000
20 -9.0553 1.00000
21 -8.1884 1.00000
22 -7.8655 1.00000
23 -7.8210 1.00000
24 -7.3705 1.00000
25 -7.2614 1.00000
26 -6.4603 1.00000
27 -5.3979 1.00000
28 -4.6672 0.87141
29 -2.1148 -0.00000
30 -0.7195 -0.00000
31 -0.5825 -0.00000
32 -0.3353 -0.00000
33 -0.2226 -0.00000
34 -0.1081 -0.00000
35 -0.0722 -0.00000
36 0.1473 -0.00000
37 0.1680 -0.00000
38 0.2212 -0.00000
39 0.2713 -0.00000
40 0.3070 -0.00000
41 0.3554 -0.00000
42 0.3720 -0.00000
43 0.4368 -0.00000
44 0.4742 -0.00000
45 0.4895 -0.00000
46 0.5293 -0.00000
47 0.5658 -0.00000
48 0.5762 -0.00000
49 0.5935 -0.00000
50 0.6137 -0.00000
51 0.6422 -0.00000
52 0.6558 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8350 1.00000
2 -25.3805 1.00000
3 -23.5595 1.00000
4 -19.3382 1.00000
5 -17.5067 1.00000
6 -17.1361 1.00000
7 -15.3939 1.00000
8 -14.6703 1.00000
9 -13.2626 1.00000
10 -12.2028 1.00000
11 -11.8642 1.00000
12 -11.3730 1.00000
13 -11.3147 1.00000
14 -11.1322 1.00000
15 -10.9202 1.00000
16 -10.3466 1.00000
17 -10.2625 1.00000
18 -10.0838 1.00000
19 -9.1171 1.00000
20 -8.8690 1.00000
21 -8.0086 1.00000
22 -7.7790 1.00000
23 -7.7313 1.00000
24 -7.3245 1.00000
25 -7.1675 1.00000
26 -4.9926 1.00515
27 -4.4644 0.12343
28 -3.1588 -0.00000
29 -2.0472 -0.00000
30 -0.6235 -0.00000
31 -0.4788 -0.00000
32 -0.2834 -0.00000
33 -0.1489 -0.00000
34 -0.0636 -0.00000
35 0.0844 -0.00000
36 0.1561 -0.00000
37 0.2006 -0.00000
38 0.2720 -0.00000
39 0.2893 -0.00000
40 0.3427 -0.00000
41 0.3759 -0.00000
42 0.3909 -0.00000
43 0.4584 -0.00000
44 0.4813 -0.00000
45 0.4926 -0.00000
46 0.5293 -0.00000
47 0.5718 -0.00000
48 0.5787 -0.00000
49 0.5884 -0.00000
50 0.6300 -0.00000
51 0.6383 -0.00000
52 0.6758 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.168 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.150 -4.563 -1.697 -1.549 -1.612 0.664 0.496 0.640
-4.563 2.575 1.190 0.959 1.139 -0.421 -0.252 -0.409
-1.697 1.190 5.097 -0.451 -0.454 -1.620 0.148 0.218
-1.549 0.959 -0.451 2.587 -0.499 0.148 -0.582 0.160
-1.612 1.139 -0.454 -0.499 4.950 0.217 0.161 -1.544
0.664 -0.421 -1.620 0.148 0.217 0.541 -0.041 -0.090
0.496 -0.252 0.148 -0.582 0.161 -0.041 0.155 -0.045
0.640 -0.409 0.218 0.160 -1.544 -0.090 -0.045 0.507
total augmentation occupancy for first ion, spin component: 2
0.564 -0.356 0.015 -0.050 0.018 -0.012 -0.018 -0.010
-0.356 0.290 0.069 0.258 0.054 -0.002 -0.009 -0.002
0.015 0.069 0.158 0.160 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.160 0.563 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.055 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.14714 1782.64893 181.85098 199.28929 -335.60170 -322.01570
Hartree 1718.41479 2180.76285 1040.16067 102.44846 -272.09710 -229.91214
E(xc) -214.42378 -213.32754 -214.36749 0.74412 0.00805 -0.32781
Local -3356.35391 -4502.46515 -1815.33726 -294.54202 605.82703 544.77937
n-local -86.14259 -84.24559 -95.26879 -1.80617 -2.92382 -1.75430
augment 13.17406 12.08697 16.50230 0.25233 0.55425 0.42468
Kinetic 848.93292 820.73060 882.17906 -6.25169 4.18554 8.67705
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3072245 -2.8647855 -3.3363996 0.1343101 -0.0477566 -0.1288617
in kB -0.4415633 -0.3824912 -0.4454586 0.0179324 -0.0063762 -0.0172049
external PRESSURE = -0.4231711 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.964E+02 -.596E+02 -.818E+02 0.971E+02 0.602E+02 0.799E+02 -.755E+00 -.676E+00 0.187E+01 0.174E-02 -.608E-03 0.177E-02
-.451E+02 0.296E+02 0.762E+02 0.435E+02 -.312E+02 -.751E+02 0.159E+01 0.167E+01 -.106E+01 0.203E-02 -.331E-02 0.128E-02
-.125E+03 -.128E+03 0.171E+02 0.125E+03 0.128E+03 -.171E+02 -.697E+00 -.571E+00 -.986E-02 0.199E-02 -.468E-03 -.114E-02
0.677E+02 0.169E+03 -.790E+02 -.718E+02 -.175E+03 0.819E+02 0.413E+01 0.510E+01 -.294E+01 0.622E-03 0.121E-02 0.216E-03
-.491E+02 -.113E+03 0.124E+02 0.502E+02 0.117E+03 -.130E+02 -.107E+01 -.425E+01 0.528E+00 0.706E-03 0.326E-02 0.591E-02
0.112E+03 -.163E+03 -.133E+01 -.115E+03 0.169E+03 0.936E+00 0.301E+01 -.642E+01 0.400E+00 0.770E-03 0.642E-03 0.300E-02
-.145E+02 0.267E+02 0.695E+02 0.146E+02 -.294E+02 -.744E+02 -.145E+00 0.268E+01 0.488E+01 0.461E-03 -.112E-03 0.496E-03
-.469E+02 -.348E+02 0.458E+02 0.501E+02 0.369E+02 -.501E+02 -.319E+01 -.214E+01 0.425E+01 0.119E-03 -.988E-04 0.169E-03
-.229E+02 -.469E+02 -.470E+02 0.231E+02 0.497E+02 0.520E+02 -.174E+00 -.284E+01 -.496E+01 0.174E-03 -.119E-03 0.143E-03
-.276E+02 0.740E+02 -.168E+02 0.306E+02 -.788E+02 0.175E+02 -.301E+01 0.480E+01 -.703E+00 0.332E-03 -.540E-04 0.279E-03
0.262E+02 0.723E+01 -.715E+02 -.280E+02 -.550E+01 0.765E+02 0.179E+01 -.173E+01 -.503E+01 -.364E-04 0.454E-03 0.188E-03
0.588E+02 0.403E+02 0.279E+02 -.633E+02 -.413E+02 -.311E+02 0.453E+01 0.109E+01 0.321E+01 0.127E-03 -.779E-04 -.732E-04
-.597E+02 0.645E+01 0.371E+00 0.646E+02 -.779E+01 -.288E+00 -.491E+01 0.134E+01 -.922E-01 0.315E-03 0.145E-03 0.765E-06
0.664E+01 -.381E+02 0.529E+02 -.736E+01 0.406E+02 -.575E+02 0.718E+00 -.258E+01 0.462E+01 0.406E-03 0.561E-03 0.282E-04
0.538E+01 -.461E+02 -.456E+02 -.596E+01 0.494E+02 0.498E+02 0.581E+00 -.327E+01 -.415E+01 -.399E-03 0.611E-03 0.820E-03
0.774E+02 -.142E+02 0.846E+01 -.831E+02 0.137E+02 -.921E+01 0.565E+01 0.453E+00 0.750E+00 -.383E-04 0.124E-03 0.510E-03
0.591E+01 -.534E+02 -.573E+02 -.499E+01 0.563E+02 0.621E+02 -.926E+00 -.283E+01 -.477E+01 0.290E-03 0.105E-03 0.124E-03
-.326E+01 -.560E+02 0.497E+02 0.542E+01 0.589E+02 -.540E+02 -.215E+01 -.291E+01 0.431E+01 0.194E-03 0.155E-03 0.130E-03
-.156E+03 0.118E+03 0.500E+02 0.182E+03 -.126E+03 -.694E+02 -.261E+02 0.756E+01 0.194E+02 0.183E-02 0.568E-02 -.532E-03
0.127E+03 0.166E+03 -.145E+02 -.149E+03 -.202E+03 0.180E+02 0.222E+02 0.359E+02 -.348E+01 0.958E-02 -.534E-02 0.112E-02
0.141E+03 0.563E+02 -.138E+02 -.158E+03 -.848E+02 0.126E+02 0.169E+02 0.284E+02 0.124E+01 0.283E-02 -.487E-03 0.239E-02
-----------------------------------------------------------------------------------------------
-.180E+02 -.588E+02 -.183E+02 -.284E-13 -.568E-13 -.444E-13 0.180E+02 0.588E+02 0.182E+02 0.240E-01 0.227E-02 0.168E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73778 10.23353 10.71156 -0.042506 0.007097 -0.002661
6.82055 10.94965 9.36773 0.024845 0.029964 0.005513
7.55097 12.06322 9.52357 -0.038469 -0.046670 0.017605
5.02740 7.63686 11.27062 -0.014946 -0.014369 0.011493
24.52434 10.16026 9.68798 -0.009448 0.003923 0.007015
3.58951 11.94089 10.50855 0.019105 -0.049104 0.005238
6.84669 10.42322 8.40449 -0.004409 -0.012991 -0.013530
8.15961 12.47400 8.71419 0.020294 0.015552 -0.026834
7.57936 12.60790 10.47164 -0.007234 0.014185 0.011820
5.60919 6.71451 11.40483 -0.002994 0.004051 -0.009203
4.68346 7.99027 12.25606 0.005398 -0.001119 -0.005352
4.14811 7.42629 10.64275 -0.000207 0.005712 0.005498
25.60614 9.86611 9.70727 0.010649 -0.000730 -0.009157
24.38045 10.70446 8.72754 0.003626 -0.004734 -0.001594
24.40760 10.85135 10.55387 -0.005175 0.003798 0.003058
2.50508 11.85034 10.36466 -0.016626 -0.007533 -0.002702
3.78000 12.48997 11.44383 -0.000259 0.016307 0.023577
4.01828 12.50511 9.66536 0.011288 0.022795 -0.012319
5.87020 8.59806 10.62678 0.005129 0.012193 -0.008345
23.79996 9.01440 9.79822 -0.001854 -0.007267 -0.003137
4.12883 10.61571 10.56947 0.043792 0.008940 0.004016
-----------------------------------------------------------------------------------
total drift: -0.006799 -0.026440 0.002069
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7437986411 eV
energy without entropy= -111.7250613161 energy(sigma->0) = -111.73755287
d Force = 0.1428016E-03[ 0.638E-04, 0.222E-03] d Energy = 0.1257580E-03 0.170E-04
d Force = 0.1494955E+00[ 0.153E+00, 0.146E+00] d Ewald = 0.1494955E+00 0.255E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5898234E-05 (-0.1528472E-02)
number of electron 54.0000005 magnetization 1.7429743
augmentation part 2.3908117 magnetization 0.1736545
free energy = -0.111743807623E+03 energy without entropy= -0.111725339561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5029840E-05 (-0.2939874E-04)
number of electron 54.0000005 magnetization 1.7428407
augmentation part 2.3913170 magnetization 0.1791783
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4147
0.4147
free energy = -0.111743812653E+03 energy without entropy= -0.111724575077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1236014E-04 (-0.2425846E-05)
number of electron 54.0000005 magnetization 1.7428179
augmentation part 2.3909025 magnetization 0.1753251
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
1.0147 0.4055
free energy = -0.111743825013E+03 energy without entropy= -0.111725187999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8461185E-05 (-0.8531361E-06)
number of electron 54.0000005 magnetization 1.7428179
augmentation part 2.3909025 magnetization 0.1753251
free energy = -0.111743833475E+03 energy without entropy= -0.111725883261E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3557 2 -59.1237 3 -59.3952 4 -60.0092 5 -59.2696
6 -60.0857 7 -42.5361 8 -42.5640 9 -42.5537 10 -42.2514
11 -42.3183 12 -42.2230 13 -42.1682 14 -41.4498 15 -41.5195
16 -42.3569 17 -42.3714 18 -42.3510 19 -81.0711 20 -79.6967
21 -81.0865
E-fermi : -4.5666 XC(G=0): -0.2801 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9261 1.00000
2 -25.4710 1.00000
3 -24.4536 1.00000
4 -19.3786 1.00000
5 -17.5356 1.00000
6 -17.1561 1.00000
7 -15.7193 1.00000
8 -14.7434 1.00000
9 -13.3649 1.00000
10 -12.2522 1.00000
11 -11.9308 1.00000
12 -11.4283 1.00000
13 -11.3461 1.00000
14 -11.1694 1.00000
15 -10.9343 1.00000
16 -10.7339 1.00000
17 -10.3964 1.00000
18 -10.3564 1.00000
19 -9.5471 1.00000
20 -9.0569 1.00000
21 -8.1897 1.00000
22 -7.8657 1.00000
23 -7.8217 1.00000
24 -7.3696 1.00000
25 -7.2619 1.00000
26 -6.4580 1.00000
27 -5.3956 1.00000
28 -4.6684 0.87491
29 -2.1170 -0.00000
30 -0.7217 -0.00000
31 -0.5859 -0.00000
32 -0.3369 -0.00000
33 -0.2293 -0.00000
34 -0.1129 -0.00000
35 -0.0752 -0.00000
36 0.1514 -0.00000
37 0.1719 -0.00000
38 0.2224 -0.00000
39 0.2728 -0.00000
40 0.3068 -0.00000
41 0.3603 -0.00000
42 0.3689 -0.00000
43 0.4320 -0.00000
44 0.4719 -0.00000
45 0.4817 -0.00000
46 0.5313 -0.00000
47 0.5696 -0.00000
48 0.5791 -0.00000
49 0.5923 -0.00000
50 0.6192 -0.00000
51 0.6478 -0.00000
52 0.6613 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8347 1.00000
2 -25.3802 1.00000
3 -23.5587 1.00000
4 -19.3371 1.00000
5 -17.5066 1.00000
6 -17.1359 1.00000
7 -15.3929 1.00000
8 -14.6721 1.00000
9 -13.2627 1.00000
10 -12.2027 1.00000
11 -11.8649 1.00000
12 -11.3733 1.00000
13 -11.3143 1.00000
14 -11.1323 1.00000
15 -10.9190 1.00000
16 -10.3447 1.00000
17 -10.2618 1.00000
18 -10.0832 1.00000
19 -9.1158 1.00000
20 -8.8707 1.00000
21 -8.0098 1.00000
22 -7.7791 1.00000
23 -7.7322 1.00000
24 -7.3237 1.00000
25 -7.1681 1.00000
26 -4.9910 1.00529
27 -4.4629 0.11980
28 -3.1604 -0.00000
29 -2.0492 -0.00000
30 -0.6198 -0.00000
31 -0.4769 -0.00000
32 -0.2792 -0.00000
33 -0.1433 -0.00000
34 -0.0602 -0.00000
35 0.0869 -0.00000
36 0.1550 -0.00000
37 0.2042 -0.00000
38 0.2711 -0.00000
39 0.2903 -0.00000
40 0.3356 -0.00000
41 0.3814 -0.00000
42 0.3936 -0.00000
43 0.4617 -0.00000
44 0.4821 -0.00000
45 0.4934 -0.00000
46 0.5284 -0.00000
47 0.5683 -0.00000
48 0.5766 -0.00000
49 0.5857 -0.00000
50 0.6242 -0.00000
51 0.6384 -0.00000
52 0.6703 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.168 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.151 -4.564 -1.696 -1.550 -1.611 0.664 0.497 0.640
-4.564 2.575 1.190 0.960 1.138 -0.421 -0.252 -0.409
-1.696 1.190 5.097 -0.451 -0.453 -1.620 0.148 0.217
-1.550 0.960 -0.451 2.588 -0.500 0.148 -0.582 0.160
-1.611 1.138 -0.453 -0.500 4.951 0.217 0.161 -1.545
0.664 -0.421 -1.620 0.148 0.217 0.541 -0.041 -0.090
0.497 -0.252 0.148 -0.582 0.161 -0.041 0.155 -0.045
0.640 -0.409 0.217 0.160 -1.545 -0.090 -0.045 0.507
total augmentation occupancy for first ion, spin component: 2
0.563 -0.356 0.014 -0.050 0.018 -0.012 -0.018 -0.010
-0.356 0.290 0.069 0.258 0.054 -0.002 -0.009 -0.002
0.014 0.069 0.158 0.160 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.160 0.563 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.055 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.07835 1782.78638 181.71999 199.15060 -335.36625 -322.36126
Hartree 1718.27204 2180.96423 1040.19936 102.38509 -271.94373 -230.09297
E(xc) -214.42341 -213.32647 -214.36877 0.74326 0.00770 -0.32810
Local -3356.12308 -4502.81668 -1815.33145 -294.38504 605.42721 545.27253
n-local -86.10391 -84.22243 -95.24067 -1.81300 -2.91950 -1.74956
augment 13.16401 12.08110 16.49796 0.25629 0.55268 0.42708
Kinetic 848.85209 820.68008 882.20353 -6.21290 4.18275 8.70835
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3397594 -2.9096366 -3.3759015 0.1242985 -0.0591531 -0.1239415
in kB -0.4459072 -0.3884795 -0.4507327 0.0165957 -0.0078978 -0.0165480
external PRESSURE = -0.4283732 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.964E+02 -.596E+02 -.818E+02 0.971E+02 0.603E+02 0.799E+02 -.776E+00 -.692E+00 0.183E+01 -.383E-02 -.476E-02 -.985E-02
-.452E+02 0.295E+02 0.761E+02 0.436E+02 -.311E+02 -.750E+02 0.161E+01 0.168E+01 -.107E+01 0.113E-01 0.949E-02 -.209E-01
-.125E+03 -.128E+03 0.171E+02 0.125E+03 0.128E+03 -.171E+02 -.703E+00 -.574E+00 -.431E-02 0.113E-01 0.131E-01 -.702E-02
0.677E+02 0.169E+03 -.790E+02 -.718E+02 -.175E+03 0.819E+02 0.413E+01 0.510E+01 -.295E+01 -.864E-02 -.203E-01 0.444E-02
-.491E+02 -.113E+03 0.125E+02 0.501E+02 0.117E+03 -.130E+02 -.107E+01 -.425E+01 0.533E+00 -.245E-01 -.482E-01 0.367E-02
0.112E+03 -.163E+03 -.141E+01 -.115E+03 0.169E+03 0.103E+01 0.300E+01 -.642E+01 0.394E+00 -.174E-01 0.145E-01 -.694E-02
-.145E+02 0.267E+02 0.695E+02 0.147E+02 -.294E+02 -.744E+02 -.151E+00 0.269E+01 0.488E+01 0.908E-03 -.296E-03 -.543E-02
-.469E+02 -.348E+02 0.458E+02 0.501E+02 0.369E+02 -.501E+02 -.320E+01 -.214E+01 0.425E+01 0.195E-02 0.234E-02 -.177E-02
-.228E+02 -.469E+02 -.470E+02 0.230E+02 0.498E+02 0.519E+02 -.169E+00 -.285E+01 -.496E+01 0.311E-02 0.338E-02 -.522E-03
-.276E+02 0.740E+02 -.167E+02 0.306E+02 -.788E+02 0.174E+02 -.300E+01 0.480E+01 -.696E+00 -.423E-03 -.327E-02 0.130E-02
0.262E+02 0.726E+01 -.715E+02 -.280E+02 -.552E+01 0.765E+02 0.179E+01 -.173E+01 -.504E+01 -.270E-02 -.373E-02 0.194E-02
0.589E+02 0.402E+02 0.279E+02 -.634E+02 -.413E+02 -.311E+02 0.453E+01 0.109E+01 0.321E+01 -.206E-02 -.354E-02 -.267E-03
-.597E+02 0.641E+01 0.363E+00 0.646E+02 -.775E+01 -.280E+00 -.491E+01 0.134E+01 -.935E-01 -.990E-02 -.345E-02 0.420E-03
0.667E+01 -.380E+02 0.529E+02 -.738E+01 0.406E+02 -.575E+02 0.721E+00 -.258E+01 0.461E+01 -.172E-02 -.707E-02 0.616E-02
0.540E+01 -.461E+02 -.456E+02 -.598E+01 0.494E+02 0.498E+02 0.582E+00 -.327E+01 -.415E+01 -.182E-02 -.787E-02 -.466E-02
0.774E+02 -.142E+02 0.850E+01 -.831E+02 0.137E+02 -.925E+01 0.565E+01 0.453E+00 0.754E+00 -.380E-02 0.133E-02 -.792E-03
0.595E+01 -.534E+02 -.574E+02 -.503E+01 0.562E+02 0.622E+02 -.922E+00 -.283E+01 -.477E+01 -.302E-02 0.406E-02 0.272E-03
-.328E+01 -.560E+02 0.497E+02 0.545E+01 0.589E+02 -.540E+02 -.215E+01 -.292E+01 0.431E+01 -.247E-02 0.257E-02 -.271E-02
-.156E+03 0.118E+03 0.500E+02 0.182E+03 -.126E+03 -.694E+02 -.261E+02 0.756E+01 0.194E+02 -.420E-03 -.417E-01 -.925E-02
0.127E+03 0.166E+03 -.145E+02 -.149E+03 -.202E+03 0.180E+02 0.221E+02 0.359E+02 -.349E+01 0.123E-02 0.119E-01 -.127E-02
0.141E+03 0.563E+02 -.136E+02 -.158E+03 -.848E+02 0.124E+02 0.169E+02 0.284E+02 0.126E+01 -.388E-01 -.108E-02 -.129E-01
-----------------------------------------------------------------------------------------------
-.178E+02 -.587E+02 -.181E+02 -.284E-13 0.853E-13 0.355E-14 0.179E+02 0.588E+02 0.182E+02 -.918E-01 -.825E-01 -.661E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73764 10.23389 10.71145 -0.040467 0.009049 0.006223
6.82073 10.94928 9.36784 0.037540 0.046570 0.004821
7.55127 12.06329 9.52300 -0.055370 -0.062503 0.029658
5.02730 7.63703 11.27044 -0.013237 -0.014795 0.004326
24.52438 10.15997 9.68787 -0.013205 0.014611 0.005298
3.58935 11.94113 10.50912 0.007596 -0.054947 0.004366
6.84807 10.42236 8.40513 -0.005180 -0.016350 -0.017968
8.16017 12.47331 8.71400 0.027196 0.019167 -0.036536
7.57876 12.60890 10.47074 -0.006852 0.012157 0.008179
5.60890 6.71427 11.40336 -0.003982 0.006267 -0.009228
4.68446 7.98986 12.25637 0.005002 0.000128 -0.002928
4.14726 7.42719 10.64313 0.003314 0.007043 0.007684
25.60631 9.86648 9.70737 0.013490 -0.003505 -0.010113
24.38006 10.70424 8.72743 0.005524 -0.005967 -0.001632
24.40738 10.85092 10.55375 -0.004903 0.005633 0.005868
2.50474 11.85055 10.36438 -0.007926 -0.006482 -0.000882
3.77912 12.48916 11.44507 0.000650 0.017757 0.024968
4.01834 12.50614 9.66669 0.013364 0.024299 -0.013633
5.87003 8.59841 10.62646 0.001292 0.007331 -0.007656
23.80058 9.01386 9.79827 -0.006179 -0.017330 -0.002803
4.12865 10.61587 10.56913 0.042331 0.011867 0.001987
-----------------------------------------------------------------------------------
total drift: -0.008480 -0.026884 0.002620
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7438334745 eV
energy without entropy= -111.7258832610 energy(sigma->0) = -111.73785007
d Force = 0.1556345E-04[ 0.538E-05, 0.258E-04] d Energy = 0.3483345E-04-0.193E-04
d Force = 0.6231967E-01[ 0.629E-01, 0.618E-01] d Ewald = 0.6231968E-01-0.526E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1124298E-03 (-0.2642667E-02)
number of electron 54.0000004 magnetization 1.7427736
augmentation part 2.3911383 magnetization 0.1788600
free energy = -0.111743937443E+03 energy without entropy= -0.111724770576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2462122E-04 (-0.5260472E-04)
number of electron 54.0000004 magnetization 1.7428870
augmentation part 2.3906398 magnetization 0.1731042
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5433
0.5433
free energy = -0.111743912822E+03 energy without entropy= -0.111725655907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 3) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7199952E-04 (-0.3698162E-05)
number of electron 54.0000004 magnetization 1.7433182
augmentation part 2.3905906 magnetization 0.1713384
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8689
0.8689 0.8689
free energy = -0.111743984821E+03 energy without entropy= -0.111725776957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7683214E-05 (-0.7841421E-05)
number of electron 54.0000004 magnetization 1.7433182
augmentation part 2.3905906 magnetization 0.1713384
free energy = -0.111743992505E+03 energy without entropy= -0.111723069979E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3500 2 -59.1197 3 -59.3930 4 -60.0080 5 -59.2741
6 -60.0862 7 -42.5327 8 -42.5595 9 -42.5484 10 -42.2508
11 -42.3191 12 -42.2223 13 -42.1710 14 -41.4524 15 -41.5222
16 -42.3522 17 -42.3685 18 -42.3473 19 -81.0656 20 -79.7131
21 -81.0849
E-fermi : -4.5685 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 -25.9241 1.00000
2 -25.4687 1.00000
3 -24.4653 1.00000
4 -19.3783 1.00000
5 -17.5337 1.00000
6 -17.1541 1.00000
7 -15.7243 1.00000
8 -14.7389 1.00000
9 -13.3628 1.00000
10 -12.2498 1.00000
11 -11.9281 1.00000
12 -11.4268 1.00000
13 -11.3440 1.00000
14 -11.1673 1.00000
15 -10.9324 1.00000
16 -10.7399 1.00000
17 -10.3941 1.00000
18 -10.3613 1.00000
19 -9.5571 1.00000
20 -9.0524 1.00000
21 -8.1881 1.00000
22 -7.8640 1.00000
23 -7.8194 1.00000
24 -7.3681 1.00000
25 -7.2602 1.00000
26 -6.4694 1.00000
27 -5.4063 1.00000
28 -4.6654 0.86167
29 -2.1119 -0.00000
30 -0.7200 -0.00000
31 -0.5832 -0.00000
32 -0.3344 -0.00000
33 -0.2187 -0.00000
34 -0.1017 -0.00000
35 -0.0767 -0.00000
36 0.1314 -0.00000
37 0.1596 -0.00000
38 0.2111 -0.00000
39 0.2585 -0.00000
40 0.2994 -0.00000
41 0.3360 -0.00000
42 0.3658 -0.00000
43 0.4385 -0.00000
44 0.4650 -0.00000
45 0.4896 -0.00000
46 0.5199 -0.00000
47 0.5555 -0.00000
48 0.5646 -0.00000
49 0.5887 -0.00000
50 0.5998 -0.00000
51 0.6250 -0.00000
52 0.6497 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8323 1.00000
2 -25.3778 1.00000
3 -23.5670 1.00000
4 -19.3368 1.00000
5 -17.5047 1.00000
6 -17.1339 1.00000
7 -15.3971 1.00000
8 -14.6674 1.00000
9 -13.2605 1.00000
10 -12.2002 1.00000
11 -11.8621 1.00000
12 -11.3716 1.00000
13 -11.3123 1.00000
14 -11.1303 1.00000
15 -10.9171 1.00000
16 -10.3422 1.00000
17 -10.2662 1.00000
18 -10.0865 1.00000
19 -9.1245 1.00000
20 -8.8657 1.00000
21 -8.0080 1.00000
22 -7.7773 1.00000
23 -7.7298 1.00000
24 -7.3221 1.00000
25 -7.1661 1.00000
26 -4.9995 1.00469
27 -4.4698 0.13363
28 -3.1545 -0.00000
29 -2.0444 -0.00000
30 -0.6250 -0.00000
31 -0.4835 -0.00000
32 -0.2860 -0.00000
33 -0.1549 -0.00000
34 -0.0680 -0.00000
35 0.0804 -0.00000
36 0.1673 -0.00000
37 0.2003 -0.00000
38 0.2758 -0.00000
39 0.2988 -0.00000
40 0.3575 -0.00000
41 0.3760 -0.00000
42 0.3961 -0.00000
43 0.4591 -0.00000
44 0.4867 -0.00000
45 0.4975 -0.00000
46 0.5411 -0.00000
47 0.5845 -0.00000
48 0.5900 -0.00000
49 0.6014 -0.00000
50 0.6406 -0.00000
51 0.6489 -0.00000
52 0.6902 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.003 0.019 -0.004
27.538 38.436 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.017 -0.023 8.125 -0.004 -0.004 15.168 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.154 -4.566 -1.695 -1.552 -1.616 0.663 0.497 0.642
-4.566 2.577 1.189 0.961 1.141 -0.421 -0.253 -0.410
-1.695 1.189 5.096 -0.449 -0.455 -1.619 0.148 0.218
-1.552 0.961 -0.449 2.589 -0.499 0.147 -0.582 0.160
-1.616 1.141 -0.455 -0.499 4.957 0.218 0.161 -1.547
0.663 -0.421 -1.619 0.147 0.218 0.541 -0.040 -0.090
0.497 -0.253 0.148 -0.582 0.161 -0.040 0.155 -0.045
0.642 -0.410 0.218 0.160 -1.547 -0.090 -0.045 0.508
total augmentation occupancy for first ion, spin component: 2
0.564 -0.356 0.015 -0.050 0.018 -0.012 -0.018 -0.010
-0.356 0.290 0.069 0.258 0.054 -0.002 -0.009 -0.002
0.015 0.069 0.158 0.161 0.055 -0.043 -0.003 -0.004
-0.050 0.258 0.161 0.564 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.055 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.09303 1783.12635 181.39371 198.85204 -334.94307 -322.70906
Hartree 1718.72000 2180.60517 1039.55899 102.33773 -271.68570 -230.32580
E(xc) -214.42137 -213.32148 -214.36267 0.74316 0.01007 -0.32794
Local -3356.69823 -4502.72021 -1814.04859 -293.94828 604.82171 545.89147
n-local -86.21427 -84.31789 -95.33089 -1.77991 -2.93184 -1.76311
augment 13.20279 12.10605 16.51501 0.24172 0.55209 0.42568
Kinetic 849.11597 820.80142 882.13192 -6.32429 4.12686 8.68862
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2579192 -2.7764330 -3.1983710 0.1221868 -0.0498881 -0.1201520
in kB -0.4349804 -0.3706948 -0.4270298 0.0163137 -0.0066608 -0.0160421
external PRESSURE = -0.4109017 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.597E+02 -.820E+02 0.971E+02 0.603E+02 0.800E+02 -.694E+00 -.620E+00 0.200E+01 0.114E-01 0.158E-01 0.357E-01
-.451E+02 0.296E+02 0.759E+02 0.435E+02 -.312E+02 -.750E+02 0.160E+01 0.167E+01 -.105E+01 -.419E-01 -.236E-01 0.680E-01
-.124E+03 -.128E+03 0.171E+02 0.125E+03 0.128E+03 -.171E+02 -.691E+00 -.556E+00 -.167E-02 -.383E-01 -.406E-01 0.336E-01
0.676E+02 0.169E+03 -.789E+02 -.717E+02 -.174E+03 0.819E+02 0.412E+01 0.510E+01 -.295E+01 0.286E-01 0.580E-01 -.714E-02
-.491E+02 -.113E+03 0.125E+02 0.501E+02 0.117E+03 -.131E+02 -.106E+01 -.425E+01 0.534E+00 0.787E-01 0.159E+00 -.163E-01
0.112E+03 -.163E+03 -.155E+01 -.115E+03 0.169E+03 0.115E+01 0.299E+01 -.642E+01 0.385E+00 0.580E-01 -.470E-01 0.108E-01
-.146E+02 0.268E+02 0.695E+02 0.147E+02 -.295E+02 -.744E+02 -.158E+00 0.269E+01 0.487E+01 -.543E-02 0.275E-02 0.153E-01
-.469E+02 -.347E+02 0.458E+02 0.502E+02 0.369E+02 -.501E+02 -.320E+01 -.214E+01 0.425E+01 -.600E-02 -.473E-02 0.559E-02
-.228E+02 -.470E+02 -.469E+02 0.229E+02 0.498E+02 0.519E+02 -.164E+00 -.285E+01 -.495E+01 -.844E-02 -.127E-01 0.430E-02
-.276E+02 0.740E+02 -.166E+02 0.306E+02 -.788E+02 0.173E+02 -.300E+01 0.480E+01 -.686E+00 0.151E-02 0.106E-01 -.954E-04
0.261E+02 0.727E+01 -.715E+02 -.279E+02 -.555E+01 0.766E+02 0.178E+01 -.173E+01 -.504E+01 0.686E-02 0.116E-01 -.595E-02
0.589E+02 0.401E+02 0.278E+02 -.634E+02 -.412E+02 -.310E+02 0.453E+01 0.108E+01 0.320E+01 0.840E-02 0.843E-02 0.150E-02
-.597E+02 0.636E+01 0.357E+00 0.646E+02 -.770E+01 -.274E+00 -.491E+01 0.134E+01 -.949E-01 0.296E-01 0.116E-01 -.948E-03
0.669E+01 -.381E+02 0.529E+02 -.741E+01 0.406E+02 -.575E+02 0.722E+00 -.258E+01 0.461E+01 0.572E-02 0.234E-01 -.181E-01
0.541E+01 -.462E+02 -.457E+02 -.601E+01 0.494E+02 0.498E+02 0.582E+00 -.327E+01 -.415E+01 0.650E-02 0.262E-01 0.142E-01
0.774E+02 -.142E+02 0.854E+01 -.830E+02 0.137E+02 -.930E+01 0.564E+01 0.450E+00 0.759E+00 0.123E-01 -.487E-02 0.182E-02
0.599E+01 -.533E+02 -.574E+02 -.509E+01 0.561E+02 0.622E+02 -.917E+00 -.282E+01 -.478E+01 0.122E-01 -.103E-01 -.249E-02
-.331E+01 -.561E+02 0.496E+02 0.546E+01 0.590E+02 -.539E+02 -.215E+01 -.292E+01 0.430E+01 0.786E-02 -.105E-01 0.563E-02
-.156E+03 0.118E+03 0.499E+02 0.182E+03 -.126E+03 -.694E+02 -.261E+02 0.758E+01 0.194E+02 0.685E-02 0.110E+00 0.545E-01
0.127E+03 0.166E+03 -.145E+02 -.149E+03 -.202E+03 0.180E+02 0.221E+02 0.359E+02 -.349E+01 -.271E-01 -.995E-02 0.199E-02
0.141E+03 0.563E+02 -.135E+02 -.158E+03 -.848E+02 0.122E+02 0.169E+02 0.284E+02 0.133E+01 0.124E+00 -.862E-02 0.635E-01
-----------------------------------------------------------------------------------------------
-.183E+02 -.592E+02 -.187E+02 0.114E-12 -.156E-12 0.711E-14 0.180E+02 0.589E+02 0.185E+02 0.271E+00 0.265E+00 0.265E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73718 10.23441 10.71135 -0.043571 -0.014135 -0.027420
6.82123 10.94913 9.36802 0.032588 0.034125 0.006513
7.55127 12.06294 9.52247 -0.032837 -0.023804 0.037030
5.02709 7.63714 11.27023 -0.009348 -0.013569 -0.002229
24.52434 10.15968 9.68776 -0.000972 -0.018249 0.008188
3.58920 11.94106 10.50990 -0.009033 -0.034908 0.001981
6.84984 10.42113 8.40583 -0.009193 -0.021076 -0.015375
8.16108 12.47255 8.71350 0.021049 0.013791 -0.030385
7.57793 12.61029 10.46961 -0.007165 0.006108 -0.000116
5.60850 6.71400 11.40137 -0.005150 0.006107 -0.007981
4.68580 7.98933 12.25674 0.002752 -0.000594 0.001111
4.14618 7.42841 10.64367 0.003844 0.007363 0.008782
25.60663 9.86695 9.70742 0.003491 0.003819 -0.012174
24.37959 10.70391 8.72727 0.002867 -0.009317 0.006719
24.40707 10.85040 10.55363 -0.009851 0.006452 0.002735
2.50425 11.85078 10.36400 0.004679 -0.007514 0.002100
3.77796 12.48823 11.44687 -0.002323 0.013817 0.018290
4.01851 12.50766 9.66832 0.011561 0.019236 -0.007348
5.86983 8.59891 10.62599 0.001025 0.009418 0.005390
23.80134 9.01303 9.79833 0.007037 0.016249 -0.006994
4.12871 10.61617 10.56869 0.038550 0.006682 0.011182
-----------------------------------------------------------------------------------
total drift: 0.002379 -0.017741 -0.008952
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7439925047 eV
energy without entropy= -111.7230699795 energy(sigma->0) = -111.73701833
d Force = 0.1564401E-03[ 0.127E-03, 0.186E-03] d Energy = 0.1590302E-03-0.259E-05
d Force =-0.2835887E-01[-0.274E-01,-0.293E-01] d Ewald =-0.2835878E-01-0.896E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000159 1 .order -0.000156 -0.000186 -0.000127
(g-gl).g = 0.107E-02 g.g = 0.124E-02 gl.gl = 0.954E-03
g(Force) = 0.124E-02 g(Stress)= 0.000E+00 ortho = 0.431E-04
gamma = 1.12384
trial = 0.14458
opt step = 0.46041 (harmonic = 0.46041) maximal distance =0.00572689
next E = -111.744129 (d E = -0.00030)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1364116E-03 (-0.1258126E-01)
number of electron 54.0000004 magnetization 1.7426985
augmentation part 2.3911775 magnetization 0.1809662
free energy = -0.111743848410E+03 energy without entropy= -0.111724429040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2662127E-04 (-0.2477863E-03)
number of electron 54.0000004 magnetization 1.7430469
augmentation part 2.3900719 magnetization 0.1674802
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5028
0.5028
free energy = -0.111743875031E+03 energy without entropy= -0.111726395388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2272090E-03 (-0.1826987E-04)
number of electron 54.0000004 magnetization 1.7433462
augmentation part 2.3907606 magnetization 0.1733101
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8138
1.0923 0.5352
free energy = -0.111744102240E+03 energy without entropy= -0.111725534765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1976895E-04 (-0.1230251E-04)
number of electron 54.0000004 magnetization 1.7429487
augmentation part 2.3924685 magnetization 0.1959191
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6520
1.0940 0.4311 0.4311
free energy = -0.111744122009E+03 energy without entropy= -0.111722978981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1108401E-03 (-0.6929637E-05)
number of electron 54.0000004 magnetization 1.7429738
augmentation part 2.3906994 magnetization 0.1748419
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
2.1084 0.7131 0.3871 0.3871
free energy = -0.111744011169E+03 energy without entropy= -0.111725440695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1162495E-03 (-0.4007983E-05)
number of electron 54.0000004 magnetization 1.7430389
augmentation part 2.3906243 magnetization 0.1728886
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9674
1.6834 1.6834 0.6950 0.3875 0.3875
free energy = -0.111744127418E+03 energy without entropy= -0.111725733136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7579256E-05 (-0.1296121E-05)
number of electron 54.0000004 magnetization 1.7430389
augmentation part 2.3906243 magnetization 0.1728886
free energy = -0.111744134998E+03 energy without entropy= -0.111725282088E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3530 2 -59.1190 3 -59.3915 4 -60.0096 5 -59.2711
6 -60.0912 7 -42.5298 8 -42.5508 9 -42.5412 10 -42.2531
11 -42.3250 12 -42.2230 13 -42.1649 14 -41.4445 15 -41.5292
16 -42.3446 17 -42.3642 18 -42.3447 19 -81.0644 20 -79.6999
21 -81.0962
E-fermi : -4.5671 XC(G=0): -0.2795 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9292 1.00000
2 -25.4724 1.00000
3 -24.4543 1.00000
4 -19.3823 1.00000
5 -17.5352 1.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8374 1.00000
2 -25.3822 1.00000
3 -23.5589 1.00000
4 -19.3407 1.00000
5 -17.5062 1.00000
6 -17.1347 1.00000
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52 0.6773 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
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-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
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total augmentation occupancy for first ion, spin component: 1
9.167 -4.574 -1.692 -1.553 -1.628 0.662 0.498 0.646
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-1.692 1.187 5.095 -0.447 -0.459 -1.619 0.147 0.220
-1.553 0.962 -0.447 2.588 -0.497 0.146 -0.582 0.159
-1.628 1.149 -0.459 -0.497 4.973 0.219 0.160 -1.553
0.662 -0.420 -1.619 0.146 0.219 0.541 -0.040 -0.091
0.498 -0.253 0.147 -0.582 0.160 -0.040 0.155 -0.044
0.646 -0.413 0.220 0.159 -1.553 -0.091 -0.044 0.510
total augmentation occupancy for first ion, spin component: 2
0.563 -0.356 0.015 -0.050 0.018 -0.012 -0.018 -0.010
-0.356 0.290 0.069 0.258 0.054 -0.002 -0.009 -0.003
0.015 0.069 0.158 0.161 0.055 -0.043 -0.003 -0.004
-0.050 0.258 0.161 0.564 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.055 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.12479 1783.86401 180.67947 198.19778 -334.02032 -323.46774
Hartree 1718.41537 2181.21728 1039.69946 102.11925 -271.28236 -230.74873
E(xc) -214.41971 -213.31557 -214.36421 0.74059 0.00990 -0.32908
Local -3356.38718 -4504.00472 -1813.81360 -293.21336 603.62303 546.87281
n-local -86.08119 -84.24396 -95.24151 -1.80649 -2.89005 -1.79403
augment 13.17484 12.08736 16.50242 0.25406 0.53867 0.44567
Kinetic 848.91352 820.62380 882.18331 -6.18439 4.00079 8.91370
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3154142 -2.8276394 -3.4105239 0.1074413 -0.0203397 -0.1073960
in kB -0.4426568 -0.3775317 -0.4553553 0.0143450 -0.0027157 -0.0143390
external PRESSURE = -0.4251813 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.596E+02 -.820E+02 0.972E+02 0.603E+02 0.801E+02 -.702E+00 -.673E+00 0.188E+01 0.564E-03 -.211E-03 0.332E-02
-.450E+02 0.297E+02 0.759E+02 0.434E+02 -.314E+02 -.748E+02 0.161E+01 0.166E+01 -.107E+01 -.197E-02 -.165E-02 0.491E-02
-.125E+03 -.128E+03 0.172E+02 0.125E+03 0.129E+03 -.172E+02 -.675E+00 -.521E+00 0.311E-02 -.240E-02 -.299E-02 0.210E-02
0.675E+02 0.169E+03 -.789E+02 -.716E+02 -.174E+03 0.818E+02 0.412E+01 0.510E+01 -.296E+01 0.172E-02 0.403E-02 -.358E-03
-.488E+02 -.113E+03 0.126E+02 0.499E+02 0.117E+03 -.131E+02 -.105E+01 -.425E+01 0.540E+00 0.395E-02 0.114E-01 0.446E-02
0.112E+03 -.163E+03 -.179E+01 -.115E+03 0.169E+03 0.141E+01 0.299E+01 -.642E+01 0.367E+00 0.279E-02 -.217E-02 0.155E-02
-.148E+02 0.269E+02 0.694E+02 0.149E+02 -.296E+02 -.743E+02 -.172E+00 0.270E+01 0.486E+01 -.318E-03 0.201E-03 0.104E-02
-.470E+02 -.346E+02 0.458E+02 0.502E+02 0.368E+02 -.500E+02 -.320E+01 -.213E+01 0.424E+01 -.476E-03 -.314E-03 0.527E-03
-.227E+02 -.471E+02 -.468E+02 0.228E+02 0.500E+02 0.517E+02 -.155E+00 -.287E+01 -.492E+01 -.556E-03 -.987E-03 0.356E-03
-.276E+02 0.741E+02 -.164E+02 0.306E+02 -.789E+02 0.171E+02 -.300E+01 0.480E+01 -.665E+00 0.407E-04 0.811E-03 0.259E-03
0.259E+02 0.733E+01 -.716E+02 -.277E+02 -.561E+01 0.767E+02 0.176E+01 -.172E+01 -.506E+01 0.192E-03 0.827E-03 -.455E-03
0.590E+02 0.400E+02 0.277E+02 -.635E+02 -.411E+02 -.309E+02 0.454E+01 0.107E+01 0.319E+01 0.681E-03 0.437E-03 0.220E-03
-.597E+02 0.626E+01 0.348E+00 0.646E+02 -.759E+01 -.262E+00 -.491E+01 0.133E+01 -.956E-01 0.176E-02 0.898E-03 -.142E-03
0.676E+01 -.380E+02 0.529E+02 -.748E+01 0.406E+02 -.575E+02 0.726E+00 -.257E+01 0.461E+01 0.693E-03 0.164E-02 -.709E-03
0.547E+01 -.461E+02 -.456E+02 -.606E+01 0.494E+02 0.498E+02 0.586E+00 -.327E+01 -.415E+01 -.143E-03 0.196E-02 0.143E-02
0.773E+02 -.142E+02 0.865E+01 -.829E+02 0.137E+02 -.941E+01 0.562E+01 0.444E+00 0.769E+00 0.770E-03 -.346E-03 0.358E-03
0.613E+01 -.531E+02 -.575E+02 -.523E+01 0.559E+02 0.623E+02 -.903E+00 -.281E+01 -.478E+01 0.774E-03 -.585E-03 -.264E-03
-.333E+01 -.562E+02 0.494E+02 0.549E+01 0.592E+02 -.536E+02 -.215E+01 -.293E+01 0.428E+01 0.322E-03 -.780E-03 0.388E-03
-.156E+03 0.118E+03 0.499E+02 0.182E+03 -.126E+03 -.694E+02 -.261E+02 0.758E+01 0.194E+02 -.379E-03 0.561E-02 0.424E-02
0.127E+03 0.166E+03 -.146E+02 -.149E+03 -.202E+03 0.181E+02 0.221E+02 0.359E+02 -.350E+01 -.114E-02 0.104E-03 0.117E-02
0.141E+03 0.563E+02 -.131E+02 -.158E+03 -.848E+02 0.117E+02 0.169E+02 0.285E+02 0.139E+01 0.649E-02 -.144E-02 0.609E-02
-----------------------------------------------------------------------------------------------
-.180E+02 -.590E+02 -.184E+02 -.284E-13 0.995E-13 -.551E-13 0.180E+02 0.589E+02 0.184E+02 0.134E-01 0.164E-01 0.305E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73617 10.23555 10.71114 -0.001748 -0.013228 -0.006012
6.82232 10.94880 9.36841 -0.003609 -0.021760 -0.010747
7.55126 12.06218 9.52131 0.011651 0.050683 0.047351
5.02661 7.63737 11.26977 0.006566 -0.000694 -0.025623
24.52426 10.15906 9.68752 0.001935 -0.008374 -0.017299
3.58887 11.94091 10.51160 -0.037289 -0.005186 -0.004355
6.85369 10.41844 8.40736 -0.010422 -0.017786 -0.008440
8.16308 12.47088 8.71240 0.008535 0.001853 -0.015419
7.57611 12.61332 10.46715 -0.009655 -0.008748 -0.016920
5.60762 6.71341 11.39702 -0.006334 0.008546 -0.007295
4.68872 7.98818 12.25756 0.000766 0.002183 0.009548
4.14381 7.43108 10.64487 0.008294 0.008793 0.011458
25.60733 9.86797 9.70755 -0.000842 0.001507 -0.009144
24.37856 10.70319 8.72693 0.004381 -0.008648 0.009673
24.40638 10.84926 10.55336 -0.008792 0.011441 0.014755
2.50317 11.85128 10.36319 0.036649 -0.008837 0.007603
3.77545 12.48619 11.45080 -0.003151 0.003909 0.003706
4.01887 12.51096 9.67188 0.007657 0.007154 0.007821
5.86939 8.60002 10.62497 -0.017404 -0.010244 0.011281
23.80299 9.01122 9.79844 0.001628 -0.002966 -0.001807
4.12884 10.61681 10.56774 0.011186 0.010401 -0.000132
-----------------------------------------------------------------------------------
total drift: -0.004165 -0.020193 -0.003145
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7441349976 eV
energy without entropy= -111.7252820878 energy(sigma->0) = -111.73785069
d Force = 0.1589667E-03[ 0.398E-04, 0.278E-03] d Energy = 0.1424930E-03 0.165E-04
d Force =-0.5516857E-01[-0.505E-01,-0.598E-01] d Ewald =-0.5516759E-01-0.977E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.9202229E-04 (-0.2060668E-02)
number of electron 54.0000003 magnetization 1.7431220
augmentation part 2.3906876 magnetization 0.1740015
free energy = -0.111744219441E+03 energy without entropy= -0.111725702658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2478336E-04 (-0.4233089E-04)
number of electron 54.0000004 magnetization 1.7429546
augmentation part 2.3913784 magnetization 0.1804179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3984
0.3984
free energy = -0.111744244224E+03 energy without entropy= -0.111724854585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8856486E-05 (-0.3643449E-05)
number of electron 54.0000004 magnetization 1.7429546
augmentation part 2.3913784 magnetization 0.1804179
free energy = -0.111744253081E+03 energy without entropy= -0.111725550782E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3538 2 -59.1189 3 -59.3914 4 -60.0096 5 -59.2698
6 -60.0925 7 -42.5298 8 -42.5460 9 -42.5471 10 -42.2537
11 -42.3223 12 -42.2261 13 -42.1631 14 -41.4442 15 -41.5271
16 -42.3498 17 -42.3624 18 -42.3395 19 -81.0652 20 -79.6968
21 -81.0992
E-fermi : -4.5669 XC(G=0): -0.2818 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9321 1.00000
2 -25.4749 1.00000
3 -24.4513 1.00000
4 -19.3800 1.00000
5 -17.5366 1.00000
6 -17.1555 1.00000
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16 -10.7302 1.00000
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18 -10.3571 1.00000
19 -9.5469 1.00000
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21 -8.1920 1.00000
22 -7.8683 1.00000
23 -7.8218 1.00000
24 -7.3693 1.00000
25 -7.2656 1.00000
26 -6.4565 1.00000
27 -5.3964 1.00000
28 -4.6673 0.87123
29 -2.1075 -0.00000
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50 0.6123 -0.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8404 1.00000
2 -25.3848 1.00000
3 -23.5571 1.00000
4 -19.3384 1.00000
5 -17.5075 1.00000
6 -17.1353 1.00000
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24 -7.3235 1.00000
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26 -4.9912 1.00529
27 -4.4645 0.12348
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48 0.5817 -0.00000
49 0.5906 -0.00000
50 0.6231 -0.00000
51 0.6445 -0.00000
52 0.6754 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
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total augmentation occupancy for first ion, spin component: 1
9.171 -4.576 -1.691 -1.553 -1.632 0.662 0.498 0.648
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-1.632 1.151 -0.461 -0.497 4.978 0.220 0.160 -1.555
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0.498 -0.253 0.147 -0.582 0.160 -0.040 0.155 -0.044
0.648 -0.414 0.220 0.159 -1.555 -0.091 -0.044 0.511
total augmentation occupancy for first ion, spin component: 2
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-0.048 0.257 0.160 0.562 0.132 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.132 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.16773 1784.13756 180.38981 197.85641 -333.65312 -323.70264
Hartree 1718.36570 2181.38502 1039.59565 102.01684 -271.02578 -230.95492
E(xc) -214.41938 -213.31366 -214.36433 0.73954 0.01037 -0.32963
Local -3356.35011 -4504.45312 -1813.46659 -292.81167 602.97309 547.37989
n-local -86.06034 -84.24450 -95.23487 -1.81024 -2.89554 -1.77866
augment 13.17267 12.08861 16.50315 0.25542 0.54076 0.44127
Kinetic 848.87650 820.59990 882.18997 -6.15516 4.00872 8.87683
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3030838 -2.8560307 -3.4430604 0.0911488 -0.0415011 -0.0678619
in kB -0.4410105 -0.3813223 -0.4596994 0.0121697 -0.0055410 -0.0090606
external PRESSURE = -0.4273441 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.597E+02 -.820E+02 0.972E+02 0.603E+02 0.801E+02 -.689E+00 -.678E+00 0.187E+01 -.158E-02 0.155E-02 0.112E-02
-.451E+02 0.297E+02 0.759E+02 0.435E+02 -.314E+02 -.748E+02 0.161E+01 0.166E+01 -.107E+01 -.604E-02 0.917E-02 -.115E-02
-.125E+03 -.128E+03 0.173E+02 0.125E+03 0.129E+03 -.173E+02 -.673E+00 -.528E+00 -.161E-01 -.362E-02 -.318E-02 -.822E-03
0.675E+02 0.169E+03 -.789E+02 -.716E+02 -.174E+03 0.818E+02 0.412E+01 0.510E+01 -.295E+01 0.140E-02 -.423E-03 0.549E-02
-.488E+02 -.113E+03 0.126E+02 0.498E+02 0.118E+03 -.132E+02 -.105E+01 -.425E+01 0.551E+00 0.102E-02 0.304E-02 -.430E-02
0.112E+03 -.163E+03 -.187E+01 -.115E+03 0.169E+03 0.151E+01 0.300E+01 -.641E+01 0.365E+00 0.718E-02 -.192E-03 -.864E-02
-.148E+02 0.269E+02 0.694E+02 0.150E+02 -.297E+02 -.742E+02 -.176E+00 0.270E+01 0.486E+01 -.225E-02 0.203E-02 -.399E-03
-.470E+02 -.346E+02 0.458E+02 0.502E+02 0.367E+02 -.500E+02 -.320E+01 -.212E+01 0.423E+01 -.159E-02 0.169E-03 0.105E-02
-.226E+02 -.472E+02 -.467E+02 0.228E+02 0.501E+02 0.517E+02 -.151E+00 -.288E+01 -.493E+01 0.401E-03 -.132E-02 0.139E-02
-.276E+02 0.741E+02 -.163E+02 0.306E+02 -.789E+02 0.170E+02 -.300E+01 0.481E+01 -.659E+00 0.315E-03 0.200E-03 0.218E-02
0.258E+02 0.736E+01 -.717E+02 -.276E+02 -.565E+01 0.767E+02 0.176E+01 -.172E+01 -.506E+01 -.687E-03 0.841E-04 -.252E-03
0.590E+02 0.400E+02 0.277E+02 -.636E+02 -.410E+02 -.308E+02 0.455E+01 0.107E+01 0.319E+01 0.324E-03 -.988E-03 -.674E-04
-.597E+02 0.622E+01 0.339E+00 0.646E+02 -.754E+01 -.254E+00 -.490E+01 0.132E+01 -.974E-01 -.484E-03 0.590E-03 0.396E-03
0.678E+01 -.380E+02 0.529E+02 -.751E+01 0.406E+02 -.575E+02 0.728E+00 -.258E+01 0.461E+01 -.112E-03 0.838E-03 0.111E-03
0.549E+01 -.461E+02 -.456E+02 -.609E+01 0.494E+02 0.498E+02 0.587E+00 -.326E+01 -.415E+01 0.965E-03 0.325E-03 -.102E-02
0.773E+02 -.142E+02 0.870E+01 -.829E+02 0.137E+02 -.947E+01 0.563E+01 0.443E+00 0.775E+00 0.681E-03 -.547E-03 -.102E-02
0.617E+01 -.531E+02 -.575E+02 -.527E+01 0.559E+02 0.623E+02 -.900E+00 -.280E+01 -.477E+01 0.180E-02 0.318E-03 -.232E-02
-.336E+01 -.563E+02 0.493E+02 0.551E+01 0.592E+02 -.535E+02 -.215E+01 -.294E+01 0.427E+01 -.111E-03 -.253E-02 -.567E-03
-.156E+03 0.118E+03 0.499E+02 0.182E+03 -.126E+03 -.694E+02 -.261E+02 0.757E+01 0.194E+02 0.810E-02 -.112E-01 0.999E-02
0.126E+03 0.166E+03 -.146E+02 -.148E+03 -.202E+03 0.181E+02 0.220E+02 0.359E+02 -.352E+01 -.298E-01 0.279E-01 -.176E-02
0.141E+03 0.563E+02 -.129E+02 -.158E+03 -.847E+02 0.115E+02 0.169E+02 0.285E+02 0.142E+01 -.147E-01 -.872E-02 0.107E-01
-----------------------------------------------------------------------------------------------
-.179E+02 -.590E+02 -.184E+02 -.284E-13 0.568E-13 -.622E-13 0.180E+02 0.589E+02 0.184E+02 -.389E-01 0.172E-01 0.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73576 10.23586 10.71100 0.011745 -0.016642 -0.005786
6.82271 10.94846 9.36845 0.003139 -0.009921 -0.005285
7.55138 12.06240 9.52134 0.012301 0.033977 0.011941
5.02650 7.63746 11.26933 0.007573 0.006725 -0.015440
24.52425 10.15874 9.68726 0.000452 -0.005101 0.002207
3.58836 11.94081 10.51222 -0.019250 0.014294 -0.000673
6.85508 10.41722 8.40787 -0.009453 -0.016144 -0.006880
8.16394 12.47025 8.71182 -0.000418 -0.002851 -0.001256
7.57531 12.61441 10.46603 -0.009615 -0.001110 -0.001738
5.60722 6.71326 11.39527 -0.004999 0.005929 -0.007317
4.68986 7.98776 12.25798 0.002044 -0.000596 0.004101
4.14297 7.43220 10.64545 0.004564 0.007848 0.007520
25.60759 9.86838 9.70750 -0.002054 0.000793 -0.011718
24.37821 10.70282 8.72690 0.004389 -0.007558 0.003530
24.40602 10.84893 10.55341 -0.008376 0.008704 0.007500
2.50312 11.85138 10.36294 0.026514 -0.011657 0.006598
3.77444 12.48545 11.45236 -0.006456 -0.001768 -0.005730
4.01909 12.51232 9.67333 0.002792 0.001464 0.014759
5.86905 8.60035 10.62469 -0.017625 -0.011046 0.010383
23.80365 9.01049 9.79847 0.003856 -0.004359 -0.005093
4.12900 10.61716 10.56737 -0.001127 0.009022 -0.001624
-----------------------------------------------------------------------------------
total drift: -0.002621 -0.022477 -0.000900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7442530805 eV
energy without entropy= -111.7255507819 energy(sigma->0) = -111.73801898
d Force = 0.1192188E-03[ 0.902E-04, 0.148E-03] d Energy = 0.1180829E-03 0.114E-05
d Force =-0.2684301E-01[-0.261E-01,-0.276E-01] d Ewald =-0.2684300E-01-0.967E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000118 1 .order -0.000119 -0.000148 -0.000090
(g-gl).g = 0.727E-03 g.g = 0.639E-03 gl.gl = 0.124E-02
g(Force) = 0.639E-03 g(Stress)= 0.000E+00 ortho = 0.126E-03
gamma = 0.58837
trial = 0.20774
opt step = 0.53085 (harmonic = 0.53085) maximal distance =0.00397998
next E = -111.744324 (d E = -0.00019)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2301344E-05 (-0.4965794E-02)
number of electron 54.0000003 magnetization 1.7432322
augmentation part 2.3905198 magnetization 0.1715828
free energy = -0.111744246525E+03 energy without entropy= -0.111726038972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9553091E-05 (-0.1015744E-03)
number of electron 54.0000003 magnetization 1.7428682
augmentation part 2.3921481 magnetization 0.1873466
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3488
0.3488
free energy = -0.111744236972E+03 energy without entropy= -0.111723911967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2942300E-04 (-0.1207161E-04)
number of electron 54.0000003 magnetization 1.7425892
augmentation part 2.3910830 magnetization 0.1772396
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7286
1.0802 0.3771
free energy = -0.111744266395E+03 energy without entropy= -0.111725421543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7056228E-05 (-0.5800369E-05)
number of electron 54.0000003 magnetization 1.7425892
augmentation part 2.3910830 magnetization 0.1772396
free energy = -0.111744273452E+03 energy without entropy= -0.111727814030E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3557 2 -59.1221 3 -59.3935 4 -60.0095 5 -59.2681
6 -60.0969 7 -42.5301 8 -42.5383 9 -42.5568 10 -42.2559
11 -42.3200 12 -42.2284 13 -42.1601 14 -41.4487 15 -41.5175
16 -42.3558 17 -42.3575 18 -42.3371 19 -81.0671 20 -79.6868
21 -81.1047
E-fermi : -4.5645 XC(G=0): -0.2795 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9374 1.00000
2 -25.4794 1.00000
3 -24.4439 1.00000
4 -19.3784 1.00000
5 -17.5392 1.00000
6 -17.1570 1.00000
7 -15.7151 1.00000
8 -14.7360 1.00000
9 -13.3692 1.00000
10 -12.2561 1.00000
11 -11.9272 1.00000
12 -11.4302 1.00000
13 -11.3489 1.00000
14 -11.1683 1.00000
15 -10.9405 1.00000
16 -10.7258 1.00000
17 -10.3956 1.00000
18 -10.3535 1.00000
19 -9.5407 1.00000
20 -9.0509 1.00000
21 -8.1936 1.00000
22 -7.8705 1.00000
23 -7.8232 1.00000
24 -7.3688 1.00000
25 -7.2681 1.00000
26 -6.4506 1.00000
27 -5.3896 1.00000
28 -4.6687 0.88147
29 -2.1101 -0.00000
30 -0.7258 -0.00000
31 -0.5935 -0.00000
32 -0.3404 -0.00000
33 -0.2378 -0.00000
34 -0.1207 -0.00000
35 -0.0827 -0.00000
36 0.1516 -0.00000
37 0.1717 -0.00000
38 0.2174 -0.00000
39 0.2701 -0.00000
40 0.3049 -0.00000
41 0.3486 -0.00000
42 0.3596 -0.00000
43 0.4177 -0.00000
44 0.4553 -0.00000
45 0.4685 -0.00000
46 0.5238 -0.00000
47 0.5651 -0.00000
48 0.5682 -0.00000
49 0.5830 -0.00000
50 0.6176 -0.00000
51 0.6443 -0.00000
52 0.6572 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8458 1.00000
2 -25.3896 1.00000
3 -23.5508 1.00000
4 -19.3369 1.00000
5 -17.5102 1.00000
6 -17.1369 1.00000
7 -15.3893 1.00000
8 -14.6647 1.00000
9 -13.2676 1.00000
10 -12.2067 1.00000
11 -11.8609 1.00000
12 -11.3734 1.00000
13 -11.3182 1.00000
14 -11.1312 1.00000
15 -10.9254 1.00000
16 -10.3441 1.00000
17 -10.2598 1.00000
18 -10.0757 1.00000
19 -9.1104 1.00000
20 -8.8643 1.00000
21 -8.0140 1.00000
22 -7.7842 1.00000
23 -7.7351 1.00000
24 -7.3231 1.00000
25 -7.1745 1.00000
26 -4.9863 1.00553
27 -4.4581 0.11300
28 -3.1616 -0.00000
29 -2.0416 -0.00000
30 -0.6123 -0.00000
31 -0.4713 -0.00000
32 -0.2653 -0.00000
33 -0.1259 -0.00000
34 -0.0440 -0.00000
35 0.0926 -0.00000
36 0.1645 -0.00000
37 0.2196 -0.00000
38 0.2752 -0.00000
39 0.3038 -0.00000
40 0.3292 -0.00000
41 0.4026 -0.00000
42 0.4150 -0.00000
43 0.4801 -0.00000
44 0.4900 -0.00000
45 0.5035 -0.00000
46 0.5330 -0.00000
47 0.5760 -0.00000
48 0.5884 -0.00000
49 0.6046 -0.00000
50 0.6270 -0.00000
51 0.6469 -0.00000
52 0.6701 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.003 0.020 -0.004
27.539 38.438 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.140 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.184 -4.584 -1.689 -1.554 -1.641 0.661 0.499 0.651
-4.584 2.586 1.185 0.962 1.157 -0.419 -0.254 -0.416
-1.689 1.185 5.096 -0.446 -0.464 -1.619 0.147 0.221
-1.554 0.962 -0.446 2.588 -0.496 0.146 -0.582 0.159
-1.641 1.157 -0.464 -0.496 4.990 0.221 0.159 -1.559
0.661 -0.419 -1.619 0.146 0.221 0.541 -0.040 -0.091
0.499 -0.254 0.147 -0.582 0.159 -0.040 0.155 -0.044
0.651 -0.416 0.221 0.159 -1.559 -0.091 -0.044 0.513
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.050 0.017 -0.012 -0.018 -0.010
-0.355 0.289 0.069 0.257 0.054 -0.002 -0.009 -0.003
0.014 0.069 0.158 0.160 0.054 -0.043 -0.003 -0.004
-0.050 0.257 0.160 0.562 0.132 -0.006 -0.050 -0.003
0.017 0.054 0.054 0.132 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.23473 1784.56115 179.93798 197.32424 -333.08209 -324.06736
Hartree 1717.99239 2182.00936 1039.83866 101.84069 -270.69594 -231.23823
E(xc) -214.42081 -213.31229 -214.36845 0.73762 0.01101 -0.33290
Local -3355.93187 -4505.52130 -1813.57533 -292.26331 602.04144 548.03374
n-local -85.94595 -84.17904 -95.15741 -1.83852 -2.88617 -1.75585
augment 13.14268 12.07361 16.49356 0.26879 0.54329 0.43626
Kinetic 848.65230 820.46613 882.26870 -6.01885 4.03830 8.87519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3323860 -2.9582454 -3.6181398 0.0506534 -0.0301620 -0.0491449
in kB -0.4449228 -0.3949695 -0.4830751 0.0067630 -0.0040271 -0.0065616
external PRESSURE = -0.4409891 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.596E+02 -.818E+02 0.973E+02 0.603E+02 0.801E+02 -.711E+00 -.739E+00 0.174E+01 -.164E-01 -.151E-01 -.326E-01
-.453E+02 0.296E+02 0.760E+02 0.436E+02 -.313E+02 -.748E+02 0.163E+01 0.167E+01 -.108E+01 0.341E-01 0.245E-01 -.668E-01
-.125E+03 -.128E+03 0.174E+02 0.125E+03 0.129E+03 -.173E+02 -.674E+00 -.540E+00 -.464E-01 0.381E-01 0.427E-01 -.287E-01
0.675E+02 0.169E+03 -.789E+02 -.716E+02 -.174E+03 0.818E+02 0.412E+01 0.511E+01 -.294E+01 -.296E-01 -.601E-01 0.117E-01
-.486E+02 -.113E+03 0.127E+02 0.497E+02 0.118E+03 -.132E+02 -.104E+01 -.425E+01 0.560E+00 -.755E-01 -.154E+00 0.147E-01
0.112E+03 -.163E+03 -.200E+01 -.115E+03 0.170E+03 0.166E+01 0.303E+01 -.640E+01 0.357E+00 -.543E-01 0.429E-01 -.178E-01
-.149E+02 0.270E+02 0.693E+02 0.151E+02 -.297E+02 -.742E+02 -.183E+00 0.271E+01 0.485E+01 0.295E-02 -.189E-02 -.163E-01
-.470E+02 -.345E+02 0.458E+02 0.502E+02 0.366E+02 -.500E+02 -.320E+01 -.210E+01 0.422E+01 0.537E-02 0.613E-02 -.484E-02
-.226E+02 -.473E+02 -.467E+02 0.227E+02 0.502E+02 0.517E+02 -.144E+00 -.289E+01 -.494E+01 0.920E-02 0.116E-01 -.183E-02
-.275E+02 0.741E+02 -.162E+02 0.305E+02 -.789E+02 0.168E+02 -.300E+01 0.481E+01 -.649E+00 -.158E-02 -.103E-01 0.280E-02
0.257E+02 0.742E+01 -.717E+02 -.274E+02 -.570E+01 0.767E+02 0.174E+01 -.171E+01 -.506E+01 -.834E-02 -.113E-01 0.542E-02
0.591E+02 0.399E+02 0.276E+02 -.637E+02 -.410E+02 -.308E+02 0.456E+01 0.106E+01 0.318E+01 -.755E-02 -.981E-02 -.145E-02
-.596E+02 0.616E+01 0.327E+00 0.646E+02 -.747E+01 -.242E+00 -.490E+01 0.132E+01 -.992E-01 -.299E-01 -.112E-01 0.123E-02
0.683E+01 -.380E+02 0.529E+02 -.755E+01 0.406E+02 -.575E+02 0.732E+00 -.258E+01 0.461E+01 -.529E-02 -.219E-01 0.180E-01
0.553E+01 -.461E+02 -.456E+02 -.612E+01 0.494E+02 0.498E+02 0.590E+00 -.326E+01 -.415E+01 -.556E-02 -.251E-01 -.145E-01
0.773E+02 -.142E+02 0.877E+01 -.829E+02 0.137E+02 -.954E+01 0.564E+01 0.441E+00 0.783E+00 -.122E-01 0.380E-02 -.232E-02
0.624E+01 -.530E+02 -.576E+02 -.534E+01 0.558E+02 0.623E+02 -.894E+00 -.279E+01 -.477E+01 -.105E-01 0.110E-01 0.738E-03
-.339E+01 -.564E+02 0.491E+02 0.554E+01 0.593E+02 -.534E+02 -.215E+01 -.294E+01 0.426E+01 -.823E-02 0.773E-02 -.710E-02
-.155E+03 0.118E+03 0.500E+02 0.181E+03 -.126E+03 -.694E+02 -.261E+02 0.754E+01 0.194E+02 -.610E-02 -.121E+00 -.399E-01
0.126E+03 0.166E+03 -.146E+02 -.148E+03 -.202E+03 0.182E+02 0.220E+02 0.359E+02 -.353E+01 0.142E-01 0.261E-01 -.390E-02
0.141E+03 0.562E+02 -.126E+02 -.158E+03 -.847E+02 0.112E+02 0.169E+02 0.285E+02 0.145E+01 -.136E+00 -.555E-02 -.485E-01
-----------------------------------------------------------------------------------------------
-.177E+02 -.586E+02 -.179E+02 -.114E-12 0.284E-13 0.160E-13 0.179E+02 0.589E+02 0.182E+02 -.303E+00 -.271E+00 -.232E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73512 10.23635 10.71077 0.047181 -0.007753 0.019541
6.82331 10.94792 9.36852 0.007754 0.006333 -0.003437
7.55155 12.06273 9.52138 0.011164 0.001456 -0.046281
5.02631 7.63759 11.26865 0.011495 0.020660 0.000272
24.52423 10.15823 9.68685 -0.001291 0.020384 0.021852
3.58758 11.94064 10.51318 0.013614 0.041148 0.002179
6.85724 10.41532 8.40866 -0.005871 -0.009587 -0.004236
8.16527 12.46928 8.71092 -0.014166 -0.010843 0.021341
7.57407 12.61610 10.46428 -0.009457 0.010155 0.022822
5.60659 6.71304 11.39254 -0.001811 0.001434 -0.007688
4.69163 7.98710 12.25862 0.005466 -0.004445 -0.004245
4.14168 7.43395 10.64635 -0.001218 0.005880 0.001375
25.60800 9.86901 9.70743 -0.001570 -0.004653 -0.013829
24.37766 10.70226 8.72684 0.006262 -0.006550 -0.008044
24.40547 10.84842 10.55348 -0.004698 0.004747 0.000645
2.50305 11.85154 10.36257 0.012436 -0.015864 0.004168
3.77288 12.48429 11.45478 -0.009551 -0.011490 -0.021189
4.01943 12.51442 9.67560 -0.005002 -0.009046 0.027589
5.86851 8.60085 10.62426 -0.019709 -0.020697 0.004733
23.80467 9.00936 9.79851 -0.011824 -0.020630 -0.007070
4.12926 10.61771 10.56679 -0.029205 0.009363 -0.010498
-----------------------------------------------------------------------------------
total drift: -0.018510 -0.022616 0.010670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7442734515 eV
energy without entropy= -111.7278140299 energy(sigma->0) = -111.73878698
d Force = 0.5129467E-04[-0.377E-04, 0.140E-03] d Energy = 0.2037100E-04 0.309E-04
d Force =-0.3876524E-01[-0.369E-01,-0.406E-01] d Ewald =-0.3876522E-01-0.249E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7163850E-04 (-0.2336254E-03)
number of electron 54.0000003 magnetization 1.7423960
augmentation part 2.3916998 magnetization 0.1841106
free energy = -0.111744194757E+03 energy without entropy= -0.111724320138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1560884E-04 (-0.3015084E-04)
number of electron 54.0000003 magnetization 1.7427064
augmentation part 2.3896856 magnetization 0.1633968
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3246
0.3246
free energy = -0.111744179148E+03 energy without entropy= -0.111727349856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7724137E-04 (-0.1179347E-04)
number of electron 54.0000003 magnetization 1.7428544
augmentation part 2.3903078 magnetization 0.1675467
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3822
0.3822 0.3822
free energy = -0.111744256389E+03 energy without entropy= -0.111726503932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2780821E-04 (-0.2252885E-05)
number of electron 54.0000003 magnetization 1.7428536
augmentation part 2.3910276 magnetization 0.1760018
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3327
0.3927 0.3927 0.2127
free energy = -0.111744284198E+03 energy without entropy= -0.111725490090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3614609E-04 (-0.1785329E-06)
number of electron 54.0000003 magnetization 1.7428547
augmentation part 2.3910315 magnetization 0.1761640
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2677
0.3863 0.3863 0.2404 0.0578
free energy = -0.111744320344E+03 energy without entropy= -0.111725510561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2627985E-08 (-0.1839982E-07)
number of electron 54.0000003 magnetization 1.7428547
augmentation part 2.3910315 magnetization 0.1761640
free energy = -0.111744320341E+03 energy without entropy= -0.111725507465E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3524 2 -59.1196 3 -59.3923 4 -60.0094 5 -59.2705
6 -60.0957 7 -42.5288 8 -42.5388 9 -42.5540 10 -42.2558
11 -42.3208 12 -42.2269 13 -42.1628 14 -41.4499 15 -41.5205
16 -42.3537 17 -42.3573 18 -42.3393 19 -81.0641 20 -79.6987
21 -81.1016
E-fermi : -4.5665 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 -25.9349 1.00000
2 -25.4770 1.00000
3 -24.4522 1.00000
4 -19.3777 1.00000
5 -17.5379 1.00000
6 -17.1561 1.00000
7 -15.7186 1.00000
8 -14.7345 1.00000
9 -13.3676 1.00000
10 -12.2545 1.00000
11 -11.9261 1.00000
12 -11.4294 1.00000
13 -11.3477 1.00000
14 -11.1676 1.00000
15 -10.9390 1.00000
16 -10.7303 1.00000
17 -10.3942 1.00000
18 -10.3568 1.00000
19 -9.5475 1.00000
20 -9.0495 1.00000
21 -8.1922 1.00000
22 -7.8689 1.00000
23 -7.8219 1.00000
24 -7.3678 1.00000
25 -7.2665 1.00000
26 -6.4579 1.00000
27 -5.3971 1.00000
28 -4.6669 0.87102
29 -2.1083 -0.00000
30 -0.7242 -0.00000
31 -0.5906 -0.00000
32 -0.3383 -0.00000
33 -0.2318 -0.00000
34 -0.1151 -0.00000
35 -0.0812 -0.00000
36 0.1425 -0.00000
37 0.1625 -0.00000
38 0.2110 -0.00000
39 0.2640 -0.00000
40 0.3015 -0.00000
41 0.3371 -0.00000
42 0.3606 -0.00000
43 0.4223 -0.00000
44 0.4559 -0.00000
45 0.4720 -0.00000
46 0.5159 -0.00000
47 0.5574 -0.00000
48 0.5585 -0.00000
49 0.5767 -0.00000
50 0.6059 -0.00000
51 0.6315 -0.00000
52 0.6457 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8431 1.00000
2 -25.3871 1.00000
3 -23.5575 1.00000
4 -19.3361 1.00000
5 -17.5089 1.00000
6 -17.1360 1.00000
7 -15.3924 1.00000
8 -14.6632 1.00000
9 -13.2658 1.00000
10 -12.2051 1.00000
11 -11.8598 1.00000
12 -11.3728 1.00000
13 -11.3169 1.00000
14 -11.1306 1.00000
15 -10.9239 1.00000
16 -10.3426 1.00000
17 -10.2626 1.00000
18 -10.0789 1.00000
19 -9.1163 1.00000
20 -8.8628 1.00000
21 -8.0124 1.00000
22 -7.7826 1.00000
23 -7.7336 1.00000
24 -7.3220 1.00000
25 -7.1727 1.00000
26 -4.9923 1.00516
27 -4.4643 0.12382
28 -3.1587 -0.00000
29 -2.0401 -0.00000
30 -0.6183 -0.00000
31 -0.4787 -0.00000
32 -0.2731 -0.00000
33 -0.1407 -0.00000
34 -0.0557 -0.00000
35 0.0894 -0.00000
36 0.1644 -0.00000
37 0.2126 -0.00000
38 0.2800 -0.00000
39 0.3014 -0.00000
40 0.3387 -0.00000
41 0.3941 -0.00000
42 0.4105 -0.00000
43 0.4721 -0.00000
44 0.4888 -0.00000
45 0.5027 -0.00000
46 0.5390 -0.00000
47 0.5854 -0.00000
48 0.5963 -0.00000
49 0.6016 -0.00000
50 0.6281 -0.00000
51 0.6507 -0.00000
52 0.6795 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.003 0.020 -0.004
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.180 -4.581 -1.689 -1.554 -1.639 0.661 0.499 0.651
-4.581 2.585 1.185 0.963 1.156 -0.420 -0.254 -0.416
-1.689 1.185 5.096 -0.446 -0.463 -1.619 0.147 0.221
-1.554 0.963 -0.446 2.588 -0.496 0.146 -0.582 0.159
-1.639 1.156 -0.463 -0.496 4.987 0.221 0.159 -1.558
0.661 -0.420 -1.619 0.146 0.221 0.541 -0.040 -0.091
0.499 -0.254 0.147 -0.582 0.159 -0.040 0.155 -0.044
0.651 -0.416 0.221 0.159 -1.558 -0.091 -0.044 0.513
total augmentation occupancy for first ion, spin component: 2
0.563 -0.356 0.015 -0.049 0.018 -0.012 -0.018 -0.010
-0.356 0.289 0.069 0.257 0.054 -0.002 -0.009 -0.003
0.015 0.069 0.158 0.161 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.161 0.563 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.22051 1784.47158 180.03386 197.43713 -333.20308 -323.99014
Hartree 1718.35350 2181.56406 1039.45676 101.90383 -270.77244 -231.14934
E(xc) -214.41900 -213.31077 -214.36357 0.73860 0.01175 -0.33154
Local -3356.37567 -4504.94938 -1813.00315 -292.33875 602.30069 547.86052
n-local -86.05203 -84.25145 -95.23450 -1.81300 -2.89347 -1.77767
augment 13.17398 12.09140 16.50555 0.25661 0.54135 0.43905
Kinetic 848.87877 820.58063 882.20175 -6.12713 3.99296 8.88123
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2758041 -2.8597911 -3.4591588 0.0572863 -0.0222283 -0.0678903
in kB -0.4373683 -0.3818244 -0.4618488 0.0076486 -0.0029678 -0.0090644
external PRESSURE = -0.4270138 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.966E+02 -.597E+02 -.820E+02 0.973E+02 0.603E+02 0.801E+02 -.665E+00 -.681E+00 0.188E+01 -.572E-03 -.860E-03 0.115E-02
-.452E+02 0.297E+02 0.759E+02 0.436E+02 -.313E+02 -.748E+02 0.162E+01 0.166E+01 -.106E+01 -.150E-03 -.455E-02 0.336E-02
-.125E+03 -.128E+03 0.173E+02 0.125E+03 0.129E+03 -.173E+02 -.673E+00 -.536E+00 -.379E-01 -.599E-03 -.632E-03 0.215E-02
0.675E+02 0.169E+03 -.788E+02 -.716E+02 -.174E+03 0.818E+02 0.412E+01 0.511E+01 -.294E+01 0.286E-03 0.260E-02 -.224E-02
-.487E+02 -.113E+03 0.127E+02 0.497E+02 0.118E+03 -.132E+02 -.104E+01 -.425E+01 0.557E+00 0.286E-02 0.642E-02 0.196E-02
0.112E+03 -.163E+03 -.199E+01 -.115E+03 0.170E+03 0.163E+01 0.302E+01 -.640E+01 0.358E+00 -.865E-03 -.262E-02 0.361E-02
-.149E+02 0.270E+02 0.693E+02 0.151E+02 -.297E+02 -.742E+02 -.183E+00 0.271E+01 0.486E+01 0.291E-03 -.659E-03 0.703E-03
-.470E+02 -.345E+02 0.458E+02 0.502E+02 0.366E+02 -.500E+02 -.320E+01 -.211E+01 0.423E+01 0.253E-03 -.914E-04 -.212E-04
-.226E+02 -.473E+02 -.467E+02 0.227E+02 0.502E+02 0.517E+02 -.145E+00 -.289E+01 -.493E+01 -.452E-03 -.493E-04 0.138E-03
-.275E+02 0.741E+02 -.162E+02 0.305E+02 -.789E+02 0.169E+02 -.300E+01 0.481E+01 -.651E+00 -.304E-04 0.348E-03 -.446E-03
0.257E+02 0.740E+01 -.717E+02 -.275E+02 -.569E+01 0.767E+02 0.175E+01 -.171E+01 -.506E+01 0.909E-04 0.538E-03 -.235E-03
0.591E+02 0.399E+02 0.276E+02 -.637E+02 -.410E+02 -.308E+02 0.455E+01 0.106E+01 0.319E+01 0.193E-03 0.557E-03 -.220E-04
-.597E+02 0.617E+01 0.331E+00 0.646E+02 -.748E+01 -.244E+00 -.491E+01 0.132E+01 -.987E-01 0.869E-03 0.472E-03 -.179E-03
0.681E+01 -.380E+02 0.529E+02 -.754E+01 0.406E+02 -.575E+02 0.731E+00 -.258E+01 0.462E+01 0.355E-03 0.689E-03 -.314E-03
0.552E+01 -.461E+02 -.456E+02 -.611E+01 0.494E+02 0.498E+02 0.589E+00 -.326E+01 -.415E+01 -.112E-03 0.848E-03 0.563E-03
0.773E+02 -.142E+02 0.875E+01 -.829E+02 0.137E+02 -.953E+01 0.564E+01 0.441E+00 0.781E+00 0.451E-04 -.212E-03 0.568E-03
0.621E+01 -.530E+02 -.576E+02 -.533E+01 0.558E+02 0.623E+02 -.895E+00 -.279E+01 -.477E+01 -.151E-03 -.448E-03 0.546E-03
-.339E+01 -.563E+02 0.492E+02 0.554E+01 0.593E+02 -.534E+02 -.215E+01 -.294E+01 0.426E+01 0.963E-04 0.125E-03 0.326E-03
-.155E+03 0.118E+03 0.500E+02 0.181E+03 -.126E+03 -.694E+02 -.261E+02 0.755E+01 0.194E+02 -.281E-02 0.644E-02 -.152E-02
0.126E+03 0.166E+03 -.146E+02 -.148E+03 -.202E+03 0.181E+02 0.220E+02 0.360E+02 -.353E+01 0.105E-01 -.494E-02 -.182E-04
0.141E+03 0.562E+02 -.127E+02 -.158E+03 -.847E+02 0.112E+02 0.169E+02 0.285E+02 0.146E+01 0.656E-02 -.220E-03 0.589E-03
-----------------------------------------------------------------------------------------------
-.180E+02 -.590E+02 -.184E+02 0.284E-13 0.995E-13 0.178E-14 0.180E+02 0.589E+02 0.184E+02 0.166E-01 0.375E-02 0.107E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73525 10.23624 10.71082 0.029940 -0.021343 -0.006861
6.82319 10.94803 9.36850 0.011691 0.009357 0.000902
7.55152 12.06266 9.52137 0.012353 0.010789 -0.032882
5.02635 7.63756 11.26880 0.008778 0.015522 -0.000819
24.52424 10.15834 9.68694 0.004219 -0.004037 0.017591
3.58775 11.94067 10.51297 0.005735 0.039111 0.001413
6.85678 10.41572 8.40849 -0.008523 -0.013802 -0.004730
8.16499 12.46948 8.71111 -0.012143 -0.009256 0.016836
7.57433 12.61574 10.46465 -0.009235 0.008452 0.017770
5.60672 6.71309 11.39312 -0.003011 0.001951 -0.007139
4.69126 7.98724 12.25849 0.004100 -0.004617 -0.002493
4.14195 7.43358 10.64616 -0.001277 0.006151 0.002704
25.60791 9.86888 9.70745 -0.005400 0.001453 -0.012735
24.37778 10.70238 8.72685 0.003303 -0.006941 -0.001255
24.40558 10.84853 10.55347 -0.007624 0.004393 -0.000200
2.50306 11.85151 10.36265 0.014131 -0.015113 0.004822
3.77321 12.48453 11.45427 -0.010294 -0.009348 -0.018141
4.01936 12.51397 9.67512 -0.003887 -0.007410 0.025863
5.86862 8.60075 10.62435 -0.016792 -0.012494 0.009533
23.80445 9.00960 9.79850 0.002032 0.000065 -0.007592
4.12920 10.61760 10.56691 -0.018097 0.007116 -0.002586
-----------------------------------------------------------------------------------
total drift: -0.004366 -0.021445 -0.000895
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7443203410 eV
energy without entropy= -111.7255074652 energy(sigma->0) = -111.73804938
d Force = 0.2976428E-05[-0.204E-05, 0.799E-05] d Energy = 0.4688947E-04-0.439E-04
d Force = 0.7910875E-02[ 0.799E-02, 0.783E-02] d Ewald = 0.7910892E-02-0.168E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7755988E-04 (-0.1992544E-02)
number of electron 54.0000003 magnetization 1.7427379
augmentation part 2.3912139 magnetization 0.1769603
free energy = -0.111744397903E+03 energy without entropy= -0.111725492142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5924822E-05 (-0.3921442E-04)
number of electron 54.0000003 magnetization 1.7428039
augmentation part 2.3909879 magnetization 0.1742121
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6109
0.6109
free energy = -0.111744403828E+03 energy without entropy= -0.111725893375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3119720E-04 (-0.2443725E-05)
number of electron 54.0000003 magnetization 1.7429152
augmentation part 2.3910585 magnetization 0.1744659
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9098
1.0862 0.7333
free energy = -0.111744435026E+03 energy without entropy= -0.111725807515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1599592E-05 (-0.3145760E-05)
number of electron 54.0000003 magnetization 1.7429152
augmentation part 2.3910585 magnetization 0.1744659
free energy = -0.111744436625E+03 energy without entropy= -0.111724934397E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3513 2 -59.1196 3 -59.3922 4 -60.0086 5 -59.2718
6 -60.0940 7 -42.5267 8 -42.5413 9 -42.5542 10 -42.2549
11 -42.3182 12 -42.2271 13 -42.1639 14 -41.4474 15 -41.5223
16 -42.3575 17 -42.3592 18 -42.3401 19 -81.0646 20 -79.7018
21 -81.1006
E-fermi : -4.5667 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 -25.9356 1.00000
2 -25.4783 1.00000
3 -24.4553 1.00000
4 -19.3757 1.00000
5 -17.5387 1.00000
6 -17.1563 1.00000
7 -15.7194 1.00000
8 -14.7346 1.00000
9 -13.3674 1.00000
10 -12.2554 1.00000
11 -11.9255 1.00000
12 -11.4296 1.00000
13 -11.3484 1.00000
14 -11.1683 1.00000
15 -10.9399 1.00000
16 -10.7318 1.00000
17 -10.3937 1.00000
18 -10.3575 1.00000
19 -9.5499 1.00000
20 -9.0501 1.00000
21 -8.1912 1.00000
22 -7.8676 1.00000
23 -7.8218 1.00000
24 -7.3662 1.00000
25 -7.2657 1.00000
26 -6.4605 1.00000
27 -5.3993 1.00000
28 -4.6659 0.86787
29 -2.1093 -0.00000
30 -0.7249 -0.00000
31 -0.5897 -0.00000
32 -0.3378 -0.00000
33 -0.2293 -0.00000
34 -0.1101 -0.00000
35 -0.0814 -0.00000
36 0.1297 -0.00000
37 0.1555 -0.00000
38 0.2063 -0.00000
39 0.2585 -0.00000
40 0.2968 -0.00000
41 0.3256 -0.00000
42 0.3566 -0.00000
43 0.4211 -0.00000
44 0.4557 -0.00000
45 0.4719 -0.00000
46 0.5079 -0.00000
47 0.5458 -0.00000
48 0.5542 -0.00000
49 0.5772 -0.00000
50 0.5958 -0.00000
51 0.6218 -0.00000
52 0.6360 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8438 1.00000
2 -25.3882 1.00000
3 -23.5595 1.00000
4 -19.3341 1.00000
5 -17.5096 1.00000
6 -17.1361 1.00000
7 -15.3929 1.00000
8 -14.6632 1.00000
9 -13.2657 1.00000
10 -12.2060 1.00000
11 -11.8592 1.00000
12 -11.3729 1.00000
13 -11.3177 1.00000
14 -11.1312 1.00000
15 -10.9248 1.00000
16 -10.3420 1.00000
17 -10.2629 1.00000
18 -10.0799 1.00000
19 -9.1183 1.00000
20 -8.8632 1.00000
21 -8.0112 1.00000
22 -7.7813 1.00000
23 -7.7335 1.00000
24 -7.3204 1.00000
25 -7.1719 1.00000
26 -4.9935 1.00506
27 -4.4656 0.12707
28 -3.1571 -0.00000
29 -2.0410 -0.00000
30 -0.6198 -0.00000
31 -0.4808 -0.00000
32 -0.2771 -0.00000
33 -0.1448 -0.00000
34 -0.0585 -0.00000
35 0.0895 -0.00000
36 0.1707 -0.00000
37 0.2130 -0.00000
38 0.2839 -0.00000
39 0.3073 -0.00000
40 0.3519 -0.00000
41 0.3941 -0.00000
42 0.4101 -0.00000
43 0.4692 -0.00000
44 0.4979 -0.00000
45 0.5109 -0.00000
46 0.5470 -0.00000
47 0.5928 -0.00000
48 0.6007 -0.00000
49 0.6097 -0.00000
50 0.6360 -0.00000
51 0.6578 -0.00000
52 0.6895 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.180 -4.582 -1.692 -1.554 -1.638 0.662 0.499 0.650
-4.582 2.585 1.187 0.963 1.155 -0.420 -0.254 -0.416
-1.692 1.187 5.098 -0.446 -0.462 -1.620 0.147 0.221
-1.554 0.963 -0.446 2.588 -0.496 0.146 -0.582 0.159
-1.638 1.155 -0.462 -0.496 4.985 0.221 0.159 -1.557
0.662 -0.420 -1.620 0.146 0.221 0.542 -0.040 -0.091
0.499 -0.254 0.147 -0.582 0.159 -0.040 0.155 -0.044
0.650 -0.416 0.221 0.159 -1.557 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.563 -0.356 0.015 -0.049 0.018 -0.012 -0.018 -0.010
-0.356 0.290 0.069 0.257 0.054 -0.002 -0.009 -0.003
0.015 0.069 0.158 0.161 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.161 0.564 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.08784 1784.84673 179.80921 197.36288 -332.93341 -324.31674
Hartree 1718.39440 2181.62530 1039.22133 101.85376 -270.60037 -231.26258
E(xc) -214.42101 -213.31166 -214.36521 0.73833 0.01230 -0.33152
Local -3356.31341 -4505.35334 -1812.46886 -292.18661 601.92241 548.21633
n-local -86.09600 -84.27939 -95.26322 -1.80308 -2.88339 -1.79902
augment 13.18576 12.09734 16.51059 0.25312 0.53544 0.44786
Kinetic 848.96876 820.60056 882.20564 -6.15268 3.90880 8.96758
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2495198 -2.8303115 -3.4063822 0.0657229 -0.0382074 -0.0780912
in kB -0.4338589 -0.3778884 -0.4548024 0.0087750 -0.0051013 -0.0104263
external PRESSURE = -0.4221832 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.966E+02 -.597E+02 -.820E+02 0.973E+02 0.604E+02 0.801E+02 -.658E+00 -.657E+00 0.192E+01 0.550E-02 0.399E-02 0.123E-01
-.452E+02 0.297E+02 0.758E+02 0.437E+02 -.313E+02 -.748E+02 0.161E+01 0.166E+01 -.106E+01 -.137E-01 -.756E-02 0.237E-01
-.124E+03 -.128E+03 0.173E+02 0.125E+03 0.129E+03 -.173E+02 -.679E+00 -.544E+00 -.368E-01 -.140E-01 -.153E-01 0.127E-01
0.675E+02 0.169E+03 -.789E+02 -.716E+02 -.175E+03 0.818E+02 0.412E+01 0.511E+01 -.294E+01 0.113E-01 0.208E-01 -.289E-02
-.486E+02 -.113E+03 0.126E+02 0.497E+02 0.118E+03 -.132E+02 -.104E+01 -.425E+01 0.559E+00 0.257E-01 0.554E-01 0.128E-02
0.112E+03 -.163E+03 -.208E+01 -.115E+03 0.170E+03 0.173E+01 0.303E+01 -.640E+01 0.355E+00 0.202E-01 -.151E-01 0.341E-02
-.149E+02 0.270E+02 0.693E+02 0.151E+02 -.298E+02 -.741E+02 -.186E+00 0.271E+01 0.485E+01 -.193E-02 0.971E-03 0.538E-02
-.470E+02 -.345E+02 0.458E+02 0.502E+02 0.366E+02 -.500E+02 -.320E+01 -.210E+01 0.423E+01 -.207E-02 -.164E-02 0.195E-02
-.225E+02 -.473E+02 -.467E+02 0.226E+02 0.502E+02 0.516E+02 -.139E+00 -.289E+01 -.493E+01 -.285E-02 -.465E-02 0.163E-02
-.275E+02 0.742E+02 -.162E+02 0.305E+02 -.790E+02 0.168E+02 -.300E+01 0.481E+01 -.645E+00 0.770E-03 0.393E-02 0.527E-04
0.256E+02 0.743E+01 -.717E+02 -.274E+02 -.573E+01 0.768E+02 0.174E+01 -.171E+01 -.506E+01 0.250E-02 0.407E-02 -.236E-02
0.592E+02 0.399E+02 0.276E+02 -.637E+02 -.409E+02 -.307E+02 0.456E+01 0.106E+01 0.318E+01 0.325E-02 0.287E-02 0.335E-03
-.597E+02 0.612E+01 0.341E+00 0.646E+02 -.744E+01 -.253E+00 -.491E+01 0.132E+01 -.973E-01 0.101E-01 0.399E-02 -.426E-03
0.683E+01 -.381E+02 0.529E+02 -.756E+01 0.406E+02 -.575E+02 0.732E+00 -.258E+01 0.462E+01 0.235E-02 0.815E-02 -.587E-02
0.554E+01 -.461E+02 -.456E+02 -.614E+01 0.494E+02 0.498E+02 0.590E+00 -.326E+01 -.414E+01 0.168E-02 0.905E-02 0.527E-02
0.773E+02 -.142E+02 0.879E+01 -.830E+02 0.137E+02 -.958E+01 0.564E+01 0.445E+00 0.786E+00 0.389E-02 -.150E-02 0.583E-03
0.624E+01 -.529E+02 -.576E+02 -.536E+01 0.557E+02 0.624E+02 -.893E+00 -.279E+01 -.478E+01 0.441E-02 -.329E-02 -.864E-03
-.344E+01 -.564E+02 0.491E+02 0.559E+01 0.594E+02 -.533E+02 -.215E+01 -.295E+01 0.426E+01 0.273E-02 -.363E-02 0.168E-02
-.155E+03 0.118E+03 0.500E+02 0.181E+03 -.126E+03 -.694E+02 -.261E+02 0.754E+01 0.194E+02 0.798E-02 0.383E-01 0.158E-01
0.126E+03 0.166E+03 -.146E+02 -.148E+03 -.202E+03 0.181E+02 0.220E+02 0.360E+02 -.353E+01 -.928E-02 -.292E-02 0.190E-02
0.141E+03 0.562E+02 -.126E+02 -.158E+03 -.846E+02 0.111E+02 0.169E+02 0.284E+02 0.150E+01 0.462E-01 -.395E-02 0.230E-01
-----------------------------------------------------------------------------------------------
-.181E+02 -.591E+02 -.186E+02 0.284E-13 0.284E-13 0.124E-13 0.180E+02 0.589E+02 0.185E+02 0.105E+00 0.920E-01 0.986E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73525 10.23626 10.71060 0.020397 -0.018555 -0.013826
6.82369 10.94783 9.36855 0.019846 0.016369 -0.001313
7.55178 12.06299 9.52099 0.000132 -0.004354 -0.029982
5.02635 7.63784 11.26838 0.001146 0.009368 0.009708
24.52428 10.15799 9.68691 0.005718 -0.006602 0.011090
3.58735 11.94106 10.51356 0.015319 0.032117 0.004647
6.85796 10.41443 8.40890 -0.007928 -0.010329 0.001176
8.16563 12.46879 8.71078 -0.008735 -0.004974 0.012985
7.57348 12.61685 10.46384 -0.007832 0.008984 0.016846
5.60631 6.71298 11.39141 -0.002491 0.000056 -0.006551
4.69236 7.98679 12.25884 0.004343 -0.006241 -0.004688
4.14116 7.43469 10.64672 -0.003894 0.005477 0.000644
25.60809 9.86927 9.70725 -0.005583 0.002780 -0.009478
24.37749 10.70195 8.72680 0.001351 -0.005495 0.002289
24.40516 10.84828 10.55351 -0.007031 -0.000123 -0.003257
2.50319 11.85142 10.36249 0.002252 -0.014002 0.003076
3.77215 12.48373 11.45548 -0.010858 -0.005942 -0.014177
4.01951 12.51513 9.67678 -0.002694 -0.003316 0.020534
5.86810 8.60089 10.62421 -0.005790 -0.004804 0.004099
23.80509 9.00893 9.79843 0.003139 0.006680 -0.005080
4.12913 10.61801 10.56654 -0.010806 0.002905 0.001258
-----------------------------------------------------------------------------------
total drift: 0.000570 -0.021667 -0.003125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7444366251 eV
energy without entropy= -111.7249343970 energy(sigma->0) = -111.73793588
d Force = 0.1111581E-03[ 0.962E-04, 0.126E-03] d Energy = 0.1162841E-03-0.513E-05
d Force =-0.1782141E-01[-0.171E-01,-0.185E-01] d Ewald =-0.1782145E-01 0.479E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000116 1 .order -0.000111 -0.000126 -0.000096
(g-gl).g = 0.474E-03 g.g = 0.466E-03 gl.gl = 0.639E-03
g(Force) = 0.466E-03 g(Stress)= 0.000E+00 ortho = 0.298E-04
gamma = 0.74150
trial = 0.25867
opt step = 1.03469 (harmonic = 1.08855) maximal distance =0.00666700
next E = -111.744586 (d E = -0.00027)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1307162E-03 (-0.1795234E-01)
number of electron 54.0000003 magnetization 1.7424336
augmentation part 2.3918993 magnetization 0.1804988
free energy = -0.111744304309E+03 energy without entropy= -0.111724986383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3539108E-04 (-0.3404999E-03)
number of electron 54.0000003 magnetization 1.7425681
augmentation part 2.3912578 magnetization 0.1732478
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6760
0.6760
free energy = -0.111744268918E+03 energy without entropy= -0.111726042008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2495505E-03 (-0.1691584E-04)
number of electron 54.0000003 magnetization 1.7433356
augmentation part 2.3911050 magnetization 0.1698746
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
0.7988 1.4507
free energy = -0.111744518469E+03 energy without entropy= -0.111726460962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2187332E-04 (-0.3301128E-04)
number of electron 54.0000003 magnetization 1.7429682
augmentation part 2.3947390 magnetization 0.2116074
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8364
1.6991 0.6711 0.1389
free energy = -0.111744540342E+03 energy without entropy= -0.111721452994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2850026E-03 (-0.1158412E-04)
number of electron 54.0000003 magnetization 1.7425783
augmentation part 2.3934338 magnetization 0.1971142
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8826
2.0221 0.7150 0.3967 0.3967
free energy = -0.111744255339E+03 energy without entropy= -0.111722968143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1021739E-03 (-0.1034236E-04)
number of electron 54.0000003 magnetization 1.7425891
augmentation part 2.3915350 magnetization 0.1745115
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7253
1.9876 0.7118 0.3932 0.3932 0.1405
free energy = -0.111744357513E+03 energy without entropy= -0.111725759123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2134860E-03 (-0.1167268E-05)
number of electron 54.0000003 magnetization 1.7425982
augmentation part 2.3916080 magnetization 0.1753988
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
1.9931 0.7105 0.3891 0.3891 0.3562 0.2736
free energy = -0.111744570999E+03 energy without entropy= -0.111725866720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2393534E-05 (-0.5908651E-07)
number of electron 54.0000003 magnetization 1.7425982
augmentation part 2.3916080 magnetization 0.1753988
free energy = -0.111744568606E+03 energy without entropy= -0.111725823166E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3539 2 -59.1240 3 -59.3945 4 -60.0072 5 -59.2709
6 -60.0904 7 -42.5224 8 -42.5480 9 -42.5575 10 -42.2541
11 -42.3125 12 -42.2264 13 -42.1635 14 -41.4440 15 -41.5181
16 -42.3670 17 -42.3623 18 -42.3465 19 -81.0715 20 -79.6967
21 -81.0987
E-fermi : -4.5654 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 -25.9405 1.00000
2 -25.4845 1.00000
3 -24.4525 1.00000
4 -19.3729 1.00000
5 -17.5424 1.00000
6 -17.1581 1.00000
7 -15.7167 1.00000
8 -14.7370 1.00000
9 -13.3688 1.00000
10 -12.2605 1.00000
11 -11.9259 1.00000
12 -11.4318 1.00000
13 -11.3522 1.00000
14 -11.1719 1.00000
15 -10.9438 1.00000
16 -10.7298 1.00000
17 -10.3949 1.00000
18 -10.3542 1.00000
19 -9.5471 1.00000
20 -9.0543 1.00000
21 -8.1908 1.00000
22 -7.8660 1.00000
23 -7.8238 1.00000
24 -7.3646 1.00000
25 -7.2652 1.00000
26 -6.4572 1.00000
27 -5.3952 1.00000
28 -4.6658 0.87114
29 -2.1145 -0.00000
30 -0.7267 -0.00000
31 -0.5882 -0.00000
32 -0.3402 -0.00000
33 -0.2303 -0.00000
34 -0.1114 -0.00000
35 -0.0774 -0.00000
36 0.1264 -0.00000
37 0.1532 -0.00000
38 0.2065 -0.00000
39 0.2587 -0.00000
40 0.2962 -0.00000
41 0.3271 -0.00000
42 0.3492 -0.00000
43 0.4190 -0.00000
44 0.4546 -0.00000
45 0.4677 -0.00000
46 0.5073 -0.00000
47 0.5409 -0.00000
48 0.5532 -0.00000
49 0.5706 -0.00000
50 0.5937 -0.00000
51 0.6178 -0.00000
52 0.6319 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8491 1.00000
2 -25.3942 1.00000
3 -23.5576 1.00000
4 -19.3313 1.00000
5 -17.5133 1.00000
6 -17.1379 1.00000
7 -15.3903 1.00000
8 -14.6655 1.00000
9 -13.2675 1.00000
10 -12.2111 1.00000
11 -11.8598 1.00000
12 -11.3751 1.00000
13 -11.3215 1.00000
14 -11.1348 1.00000
15 -10.9286 1.00000
16 -10.3432 1.00000
17 -10.2595 1.00000
18 -10.0786 1.00000
19 -9.1157 1.00000
20 -8.8669 1.00000
21 -8.0106 1.00000
22 -7.7803 1.00000
23 -7.7354 1.00000
24 -7.3182 1.00000
25 -7.1719 1.00000
26 -4.9903 1.00524
27 -4.4631 0.12362
28 -3.1585 -0.00000
29 -2.0457 -0.00000
30 -0.6184 -0.00000
31 -0.4769 -0.00000
32 -0.2774 -0.00000
33 -0.1387 -0.00000
34 -0.0526 -0.00000
35 0.0958 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.733 27.539 -0.002 0.011 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.006
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pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
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total augmentation occupancy for first ion, spin component: 1
9.180 -4.581 -1.698 -1.553 -1.632 0.665 0.498 0.648
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-1.698 1.191 5.104 -0.446 -0.460 -1.623 0.147 0.220
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total augmentation occupancy for first ion, spin component: 2
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0.015 0.069 0.158 0.160 0.054 -0.043 -0.003 -0.004
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.68940 1785.96663 179.13309 197.13845 -332.12621 -325.29460
Hartree 1718.05803 2182.30063 1039.04110 101.67354 -269.95195 -231.78832
E(xc) -214.42834 -213.31590 -214.37485 0.73671 0.01372 -0.33454
Local -3355.52054 -4507.11439 -1811.74706 -291.81108 600.39365 549.73956
n-local -86.08886 -84.27188 -95.26226 -1.80435 -2.88721 -1.76544
augment 13.17813 12.09391 16.51101 0.25643 0.53891 0.43907
Kinetic 848.93867 820.54826 882.30724 -6.11258 3.90864 8.93656
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2293661 -2.8485869 -3.4475890 0.0771176 -0.1104470 -0.0677135
in kB -0.4311681 -0.3803285 -0.4603041 0.0102963 -0.0147463 -0.0090407
external PRESSURE = -0.4239335 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.598E+02 -.819E+02 0.972E+02 0.605E+02 0.800E+02 -.696E+00 -.654E+00 0.186E+01 0.225E-02 -.220E-02 0.193E-02
-.454E+02 0.296E+02 0.757E+02 0.438E+02 -.312E+02 -.746E+02 0.162E+01 0.165E+01 -.107E+01 0.262E-02 -.379E-02 0.116E-02
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0.676E+02 0.170E+03 -.790E+02 -.718E+02 -.175E+03 0.820E+02 0.412E+01 0.512E+01 -.293E+01 0.189E-02 0.180E-02 -.210E-02
-.485E+02 -.113E+03 0.126E+02 0.495E+02 0.118E+03 -.131E+02 -.104E+01 -.424E+01 0.560E+00 0.908E-03 -.261E-02 -.102E-01
0.112E+03 -.163E+03 -.235E+01 -.115E+03 0.169E+03 0.202E+01 0.305E+01 -.641E+01 0.345E+00 -.160E-02 0.271E-02 0.256E-02
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-.471E+02 -.343E+02 0.458E+02 0.503E+02 0.364E+02 -.500E+02 -.321E+01 -.209E+01 0.424E+01 0.195E-03 0.132E-03 0.848E-04
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-.275E+02 0.743E+02 -.159E+02 0.305E+02 -.791E+02 0.165E+02 -.299E+01 0.482E+01 -.625E+00 0.175E-03 0.826E-03 -.945E-05
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0.593E+02 0.398E+02 0.274E+02 -.639E+02 -.408E+02 -.306E+02 0.457E+01 0.105E+01 0.317E+01 0.114E-02 0.848E-04 -.381E-04
-.597E+02 0.600E+01 0.362E+00 0.646E+02 -.731E+01 -.277E+00 -.491E+01 0.131E+01 -.951E-01 0.405E-03 -.460E-03 0.439E-04
0.690E+01 -.380E+02 0.529E+02 -.763E+01 0.406E+02 -.575E+02 0.737E+00 -.257E+01 0.461E+01 -.611E-03 0.286E-03 -.118E-02
0.563E+01 -.461E+02 -.456E+02 -.623E+01 0.493E+02 0.497E+02 0.596E+00 -.325E+01 -.414E+01 0.705E-03 0.525E-03 -.182E-03
0.774E+02 -.141E+02 0.891E+01 -.831E+02 0.137E+02 -.972E+01 0.565E+01 0.456E+00 0.801E+00 0.759E-03 0.359E-03 0.644E-03
0.635E+01 -.528E+02 -.578E+02 -.548E+01 0.555E+02 0.626E+02 -.885E+00 -.277E+01 -.480E+01 -.153E-04 -.132E-03 -.874E-03
-.356E+01 -.566E+02 0.489E+02 0.573E+01 0.596E+02 -.532E+02 -.217E+01 -.296E+01 0.425E+01 -.451E-03 -.331E-03 0.639E-03
-.155E+03 0.118E+03 0.501E+02 0.181E+03 -.126E+03 -.696E+02 -.260E+02 0.749E+01 0.194E+02 -.202E-02 -.223E-02 0.535E-03
0.126E+03 0.167E+03 -.146E+02 -.148E+03 -.203E+03 0.181E+02 0.219E+02 0.360E+02 -.352E+01 0.118E-01 -.104E-01 -.207E-02
0.141E+03 0.560E+02 -.121E+02 -.157E+03 -.845E+02 0.105E+02 0.168E+02 0.284E+02 0.157E+01 -.820E-03 0.489E-02 0.136E-02
-----------------------------------------------------------------------------------------------
-.179E+02 -.589E+02 -.185E+02 0.568E-13 0.426E-13 0.355E-14 0.179E+02 0.589E+02 0.185E+02 0.209E-01 -.952E-02 -.861E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73523 10.23632 10.70995 0.007965 0.008651 -0.003501
6.82520 10.94722 9.36870 0.035387 0.032193 -0.013521
7.55256 12.06399 9.51983 -0.039066 -0.055914 -0.022450
5.02636 7.63865 11.26715 -0.019433 -0.006411 0.040770
24.52441 10.15694 9.68684 -0.003578 0.017830 0.026755
3.58618 11.94222 10.51532 0.046148 0.008208 0.012920
6.86148 10.41053 8.41013 -0.003121 0.005045 0.019539
8.16755 12.46670 8.70981 0.002766 0.007449 0.001395
7.57091 12.62017 10.46140 -0.003829 0.009052 0.013689
5.60508 6.71266 11.38628 0.000223 -0.005203 -0.005916
4.69567 7.98545 12.25989 0.007250 -0.010529 -0.012253
4.13881 7.43802 10.64843 -0.010743 0.003504 -0.005336
25.60861 9.87046 9.70665 0.000310 -0.001940 -0.010291
24.37664 10.70068 8.72666 0.003122 -0.006532 -0.000107
24.40389 10.84754 10.55362 -0.003670 -0.008521 -0.014643
2.50359 11.85114 10.36200 -0.032585 -0.010563 -0.003287
3.76898 12.48131 11.45911 -0.010185 0.003941 -0.001722
4.01997 12.51860 9.68178 0.001464 0.007999 0.005415
5.86651 8.60133 10.62379 0.017592 0.009920 -0.020159
23.80698 9.00691 9.79822 0.000079 -0.005957 -0.005980
4.12890 10.61926 10.56542 0.003907 -0.002221 -0.001317
-----------------------------------------------------------------------------------
total drift: -0.006649 -0.021153 0.004272
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7445686059 eV
energy without entropy= -111.7258231657 energy(sigma->0) = -111.73832013
d Force = 0.1579034E-03[ 0.273E-04, 0.289E-03] d Energy = 0.1319808E-03 0.259E-04
d Force =-0.4535633E-01[-0.393E-01,-0.514E-01] d Ewald =-0.4535710E-01 0.767E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8243597E-04 (-0.1663469E-02)
number of electron 54.0000003 magnetization 1.7425797
augmentation part 2.3916573 magnetization 0.1753482
free energy = -0.111744653435E+03 energy without entropy= -0.111725959681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2394288E-04 (-0.3925559E-04)
number of electron 54.0000003 magnetization 1.7424229
augmentation part 2.3920401 magnetization 0.1804673
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3939
0.3939
free energy = -0.111744677378E+03 energy without entropy= -0.111725338589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1747435E-06 (-0.3337029E-05)
number of electron 54.0000003 magnetization 1.7424229
augmentation part 2.3920401 magnetization 0.1804673
free energy = -0.111744677553E+03 energy without entropy= -0.111726066520E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3554 2 -59.1248 3 -59.3948 4 -60.0085 5 -59.2683
6 -60.0921 7 -42.5224 8 -42.5495 9 -42.5523 10 -42.2536
11 -42.3151 12 -42.2267 13 -42.1626 14 -41.4447 15 -41.5148
16 -42.3653 17 -42.3679 18 -42.3482 19 -81.0736 20 -79.6931
21 -81.0964
E-fermi : -4.5653 XC(G=0): -0.2835 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9410 1.00000
2 -25.4852 1.00000
3 -24.4483 1.00000
4 -19.3759 1.00000
5 -17.5438 1.00000
6 -17.1593 1.00000
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19 -9.5443 1.00000
20 -9.0533 1.00000
21 -8.1917 1.00000
22 -7.8660 1.00000
23 -7.8244 1.00000
24 -7.3661 1.00000
25 -7.2653 1.00000
26 -6.4535 1.00000
27 -5.3926 1.00000
28 -4.6657 0.87129
29 -2.1127 -0.00000
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48 0.5573 -0.00000
49 0.5719 -0.00000
50 0.5982 -0.00000
51 0.6252 -0.00000
52 0.6367 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8499 1.00000
2 -25.3950 1.00000
3 -23.5549 1.00000
4 -19.3342 1.00000
5 -17.5147 1.00000
6 -17.1391 1.00000
7 -15.3890 1.00000
8 -14.6643 1.00000
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10 -12.2125 1.00000
11 -11.8600 1.00000
12 -11.3770 1.00000
13 -11.3220 1.00000
14 -11.1369 1.00000
15 -10.9286 1.00000
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17 -10.2577 1.00000
18 -10.0773 1.00000
19 -9.1135 1.00000
20 -8.8657 1.00000
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22 -7.7808 1.00000
23 -7.7357 1.00000
24 -7.3195 1.00000
25 -7.1723 1.00000
26 -4.9880 1.00544
27 -4.4628 0.12327
28 -3.1598 -0.00000
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48 0.5996 -0.00000
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50 0.6293 -0.00000
51 0.6516 -0.00000
52 0.6800 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.006
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0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
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pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1071.48090 1786.37418 178.94685 197.09814 -331.76910 -325.60900
Hartree 1717.95045 2182.46798 1038.96933 101.63546 -269.70162 -232.02354
E(xc) -214.43044 -213.31669 -214.37748 0.73603 0.01525 -0.33646
Local -3355.20680 -4507.67048 -1811.52086 -291.72036 599.75099 550.36121
n-local -86.08385 -84.27078 -95.26233 -1.80148 -2.89828 -1.73950
augment 13.17381 12.09134 16.50885 0.25569 0.54420 0.42816
Kinetic 848.93641 820.54283 882.33024 -6.11553 3.94024 8.85971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2353716 -2.8374593 -3.4612596 0.0879399 -0.1183293 -0.0594197
in kB -0.4319699 -0.3788427 -0.4621293 0.0117413 -0.0157987 -0.0079334
external PRESSURE = -0.4243140 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.599E+02 -.818E+02 0.972E+02 0.605E+02 0.800E+02 -.701E+00 -.649E+00 0.184E+01 -.291E-02 -.640E-03 -.170E-02
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0.676E+02 0.170E+03 -.790E+02 -.718E+02 -.175E+03 0.820E+02 0.412E+01 0.512E+01 -.294E+01 0.111E-02 -.476E-02 0.137E-02
-.484E+02 -.113E+03 0.126E+02 0.494E+02 0.118E+03 -.131E+02 -.104E+01 -.424E+01 0.549E+00 -.354E-02 -.852E-02 -.131E-01
0.112E+03 -.163E+03 -.243E+01 -.115E+03 0.169E+03 0.211E+01 0.304E+01 -.641E+01 0.341E+00 0.527E-03 -.567E-02 -.885E-02
-.151E+02 0.272E+02 0.691E+02 0.153E+02 -.299E+02 -.739E+02 -.195E+00 0.273E+01 0.483E+01 -.201E-02 0.313E-03 -.150E-02
-.472E+02 -.343E+02 0.458E+02 0.504E+02 0.364E+02 -.500E+02 -.322E+01 -.209E+01 0.424E+01 0.536E-04 0.142E-02 0.441E-03
-.223E+02 -.475E+02 -.466E+02 0.224E+02 0.504E+02 0.515E+02 -.116E+00 -.291E+01 -.492E+01 0.126E-02 -.911E-03 0.577E-03
-.275E+02 0.743E+02 -.158E+02 0.305E+02 -.791E+02 0.165E+02 -.299E+01 0.482E+01 -.618E+00 0.487E-03 -.180E-03 0.171E-02
0.254E+02 0.756E+01 -.719E+02 -.271E+02 -.588E+01 0.769E+02 0.172E+01 -.169E+01 -.507E+01 -.972E-03 -.239E-03 0.208E-03
0.594E+02 0.397E+02 0.274E+02 -.640E+02 -.408E+02 -.305E+02 0.458E+01 0.104E+01 0.316E+01 0.744E-03 -.154E-02 -.427E-03
-.597E+02 0.597E+01 0.376E+00 0.646E+02 -.728E+01 -.295E+00 -.491E+01 0.130E+01 -.937E-01 -.173E-02 -.480E-03 0.394E-03
0.692E+01 -.380E+02 0.529E+02 -.765E+01 0.406E+02 -.575E+02 0.738E+00 -.257E+01 0.461E+01 -.998E-03 -.554E-03 0.332E-03
0.565E+01 -.461E+02 -.456E+02 -.626E+01 0.493E+02 0.497E+02 0.599E+00 -.326E+01 -.414E+01 0.103E-02 -.755E-03 -.180E-02
0.774E+02 -.141E+02 0.895E+01 -.831E+02 0.136E+02 -.976E+01 0.565E+01 0.459E+00 0.804E+00 -.353E-03 -.582E-03 -.101E-02
0.639E+01 -.527E+02 -.579E+02 -.552E+01 0.555E+02 0.627E+02 -.881E+00 -.277E+01 -.480E+01 0.132E-02 0.119E-02 -.316E-03
-.359E+01 -.566E+02 0.489E+02 0.576E+01 0.596E+02 -.531E+02 -.217E+01 -.297E+01 0.425E+01 0.478E-04 -.154E-02 -.267E-02
-.155E+03 0.118E+03 0.502E+02 0.181E+03 -.126E+03 -.696E+02 -.260E+02 0.750E+01 0.194E+02 0.111E-01 -.124E-01 0.447E-02
0.126E+03 0.167E+03 -.146E+02 -.148E+03 -.203E+03 0.181E+02 0.219E+02 0.360E+02 -.352E+01 -.212E-01 0.238E-01 0.252E-03
0.141E+03 0.560E+02 -.120E+02 -.157E+03 -.844E+02 0.104E+02 0.168E+02 0.284E+02 0.159E+01 -.395E-03 -.135E-01 0.761E-02
-----------------------------------------------------------------------------------------------
-.179E+02 -.589E+02 -.185E+02 0.000E+00 -.256E-12 0.142E-13 0.179E+02 0.589E+02 0.185E+02 -.220E-01 -.182E-01 -.810E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73528 10.23640 10.70973 0.006268 0.014098 -0.004288
6.82588 10.94725 9.36866 0.019051 0.005893 -0.016160
7.55254 12.06392 9.51934 -0.024648 -0.028919 -0.010061
5.02623 7.63886 11.26704 -0.019877 -0.010606 0.032158
24.52442 10.15675 9.68699 -0.007159 0.017092 0.028114
3.58612 11.94262 10.51593 0.032470 -0.002245 0.011939
6.86251 10.40940 8.41063 -0.001343 0.007805 0.021936
8.16814 12.46613 8.70952 0.002228 0.007996 0.001368
7.57012 12.62122 10.46076 -0.003970 0.002282 0.002667
5.60472 6.71253 11.38471 -0.000373 -0.004967 -0.004890
4.69671 7.98498 12.26013 0.005404 -0.008006 -0.006097
4.13803 7.43904 10.64890 -0.009604 0.003922 -0.003795
25.60877 9.87080 9.70640 0.001193 -0.003084 -0.012113
24.37640 10.70026 8.72662 0.004386 -0.007693 -0.000040
24.40348 10.84726 10.55356 -0.004375 -0.004550 -0.012436
2.50349 11.85099 10.36184 -0.026299 -0.006790 -0.002418
3.76797 12.48061 11.46019 -0.008494 0.007808 0.004235
4.02012 12.51968 9.68331 0.003892 0.012252 0.000510
5.86615 8.60152 10.62353 0.018719 0.009335 -0.021349
23.80755 9.00627 9.79812 0.003704 -0.007226 -0.008038
4.12886 10.61962 10.56508 0.008827 -0.004397 -0.001244
-----------------------------------------------------------------------------------
total drift: -0.005340 -0.023561 0.003942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7446775530 eV
energy without entropy= -111.7260665196 energy(sigma->0) = -111.73847388
d Force = 0.1076849E-03[ 0.941E-04, 0.121E-03] d Energy = 0.1089471E-03-0.126E-05
d Force =-0.1281765E-01[-0.122E-01,-0.134E-01] d Ewald =-0.1281769E-01 0.441E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000109 1 .order -0.000108 -0.000121 -0.000094
(g-gl).g = 0.798E-03 g.g = 0.837E-03 gl.gl = 0.466E-03
g(Force) = 0.837E-03 g(Stress)= 0.000E+00 ortho = 0.352E-04
gamma = 1.71360
trial = 0.13525
opt step = 0.54102 (harmonic = 0.60271) maximal distance =0.00611504
next E = -111.744839 (d E = -0.00027)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1096841E-03 (-0.1493744E-01)
number of electron 54.0000005 magnetization 1.7424917
augmentation part 2.3916946 magnetization 0.1745391
free energy = -0.111744567694E+03 energy without entropy= -0.111725992284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1225950E-04 (-0.3009454E-03)
number of electron 54.0000005 magnetization 1.7419938
augmentation part 2.3927405 magnetization 0.1860047
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5387
0.5387
free energy = -0.111744555435E+03 energy without entropy= -0.111724460971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8849642E-04 (-0.2787527E-04)
number of electron 54.0000005 magnetization 1.7420616
augmentation part 2.3912070 magnetization 0.1700573
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6200
0.9055 0.3344
free energy = -0.111744643931E+03 energy without entropy= -0.111726839814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2307116E-04 (-0.1902909E-04)
number of electron 54.0000005 magnetization 1.7427736
augmentation part 2.3910446 magnetization 0.1653593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
0.6073 0.6073 1.6566
free energy = -0.111744667002E+03 energy without entropy= -0.111727221818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1379124E-04 (-0.3538647E-04)
number of electron 54.0000005 magnetization 1.7420014
augmentation part 2.3946138 magnetization 0.2080858
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0516
2.6212 0.7852 0.4000 0.4000
free energy = -0.111744680793E+03 energy without entropy= -0.111722049854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2723452E-03 (-0.2514080E-04)
number of electron 54.0000005 magnetization 1.7421072
augmentation part 2.3912168 magnetization 0.1676527
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0384
1.8625 1.8625 0.7024 0.3823 0.3823
free energy = -0.111744408448E+03 energy without entropy= -0.111726655465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 7) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3011151E-03 (-0.2224886E-04)
number of electron 54.0000005 magnetization 1.7421370
augmentation part 2.3916510 magnetization 0.1728502
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
1.8242 1.0760 1.0760 0.6818 0.3823 0.3823
free energy = -0.111744709563E+03 energy without entropy= -0.111726309347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3158368E-04 (-0.5053179E-05)
number of electron 54.0000005 magnetization 1.7421075
augmentation part 2.3918914 magnetization 0.1755592
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.3046 1.7904 1.7904 0.8350 0.6499 0.3828 0.3828
free energy = -0.111744741147E+03 energy without entropy= -0.111725991756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1013051E-04 (-0.1232820E-04)
number of electron 54.0000005 magnetization 1.7420996
augmentation part 2.3918357 magnetization 0.1749974
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
2.1944 2.1944 2.2966 0.3825 0.3825 0.8164 0.8164 0.6417
free energy = -0.111744751278E+03 energy without entropy= -0.111726081146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 10) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.9064137E-05 (-0.8667919E-05)
number of electron 54.0000005 magnetization 1.7420996
augmentation part 2.3918357 magnetization 0.1749974
free energy = -0.111744760342E+03 energy without entropy= -0.111726083301E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3554 2 -59.1228 3 -59.3932 4 -60.0087 5 -59.2674
6 -60.0892 7 -42.5201 8 -42.5473 9 -42.5435 10 -42.2553
11 -42.3229 12 -42.2252 13 -42.1628 14 -41.4515 15 -41.5071
16 -42.3586 17 -42.3723 18 -42.3565 19 -81.0753 20 -79.6941
21 -81.0957
E-fermi : -4.5639 XC(G=0): -0.2815 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9418 1.00000
2 -25.4860 1.00000
3 -24.4472 1.00000
4 -19.3813 1.00000
5 -17.5458 1.00000
6 -17.1609 1.00000
7 -15.7153 1.00000
8 -14.7317 1.00000
9 -13.3691 1.00000
10 -12.2640 1.00000
11 -11.9251 1.00000
12 -11.4365 1.00000
13 -11.3527 1.00000
14 -11.1775 1.00000
15 -10.9428 1.00000
16 -10.7267 1.00000
17 -10.4014 1.00000
18 -10.3516 1.00000
19 -9.5437 1.00000
20 -9.0494 1.00000
21 -8.1930 1.00000
22 -7.8654 1.00000
23 -7.8255 1.00000
24 -7.3688 1.00000
25 -7.2655 1.00000
26 -6.4554 1.00000
27 -5.3928 1.00000
28 -4.6644 0.87134
29 -2.1059 -0.00000
30 -0.7275 -0.00000
31 -0.5902 -0.00000
32 -0.3427 -0.00000
33 -0.2316 -0.00000
34 -0.1131 -0.00000
35 -0.0795 -0.00000
36 0.1297 -0.00000
37 0.1526 -0.00000
38 0.2062 -0.00000
39 0.2592 -0.00000
40 0.2958 -0.00000
41 0.3265 -0.00000
42 0.3496 -0.00000
43 0.4107 -0.00000
44 0.4584 -0.00000
45 0.4632 -0.00000
46 0.5114 -0.00000
47 0.5406 -0.00000
48 0.5564 -0.00000
49 0.5713 -0.00000
50 0.5953 -0.00000
51 0.6217 -0.00000
52 0.6360 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8507 1.00000
2 -25.3957 1.00000
3 -23.5524 1.00000
4 -19.3395 1.00000
5 -17.5167 1.00000
6 -17.1407 1.00000
7 -15.3892 1.00000
8 -14.6600 1.00000
9 -13.2681 1.00000
10 -12.2146 1.00000
11 -11.8590 1.00000
12 -11.3803 1.00000
13 -11.3217 1.00000
14 -11.1407 1.00000
15 -10.9275 1.00000
16 -10.3496 1.00000
17 -10.2571 1.00000
18 -10.0765 1.00000
19 -9.1126 1.00000
20 -8.8607 1.00000
21 -8.0144 1.00000
22 -7.7811 1.00000
23 -7.7355 1.00000
24 -7.3218 1.00000
25 -7.1726 1.00000
26 -4.9882 1.00530
27 -4.4615 0.12337
28 -3.1585 -0.00000
29 -2.0367 -0.00000
30 -0.6159 -0.00000
31 -0.4742 -0.00000
32 -0.2757 -0.00000
33 -0.1352 -0.00000
34 -0.0500 -0.00000
35 0.0968 -0.00000
36 0.1730 -0.00000
37 0.2254 -0.00000
38 0.2842 -0.00000
39 0.3023 -0.00000
40 0.3509 -0.00000
41 0.3948 -0.00000
42 0.4209 -0.00000
43 0.4762 -0.00000
44 0.4939 -0.00000
45 0.5139 -0.00000
46 0.5489 -0.00000
47 0.5965 -0.00000
48 0.6058 -0.00000
49 0.6174 -0.00000
50 0.6368 -0.00000
51 0.6597 -0.00000
52 0.6836 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.247 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.174 -4.579 -1.708 -1.549 -1.628 0.668 0.497 0.646
-4.579 2.584 1.197 0.961 1.149 -0.424 -0.253 -0.413
-1.708 1.197 5.111 -0.443 -0.458 -1.625 0.146 0.219
-1.549 0.961 -0.443 2.581 -0.494 0.145 -0.580 0.158
-1.628 1.149 -0.458 -0.494 4.972 0.219 0.159 -1.552
0.668 -0.424 -1.625 0.145 0.219 0.543 -0.040 -0.091
0.497 -0.253 0.146 -0.580 0.159 -0.040 0.154 -0.044
0.646 -0.413 0.219 0.158 -1.552 -0.091 -0.044 0.510
total augmentation occupancy for first ion, spin component: 2
0.563 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.289 0.069 0.257 0.054 -0.002 -0.009 -0.003
0.014 0.069 0.158 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.160 0.563 0.132 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.85393 1787.59149 178.38786 196.97559 -330.70044 -326.55117
Hartree 1717.72662 2182.95235 1038.75694 101.52627 -269.08319 -232.58545
E(xc) -214.43893 -213.32047 -214.38587 0.73480 0.01955 -0.34182
Local -3354.40721 -4509.24055 -1810.78436 -291.45063 598.10336 551.87206
n-local -86.09926 -84.27609 -95.27510 -1.79116 -2.90597 -1.71203
augment 13.17328 12.09067 16.51040 0.25410 0.54937 0.41380
Kinetic 849.00522 820.53603 882.40809 -6.11866 3.92647 8.80708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2421938 -2.7224163 -3.4379018 0.1303191 -0.0908500 -0.0975245
in kB -0.4328808 -0.3634828 -0.4590107 0.0173995 -0.0121298 -0.0130210
external PRESSURE = -0.4184581 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.600E+02 -.817E+02 0.972E+02 0.606E+02 0.799E+02 -.715E+00 -.623E+00 0.182E+01 0.133E-02 -.258E-02 -.778E-03
-.454E+02 0.300E+02 0.755E+02 0.437E+02 -.316E+02 -.745E+02 0.159E+01 0.160E+01 -.107E+01 0.640E-02 0.909E-04 -.262E-02
-.124E+03 -.128E+03 0.174E+02 0.125E+03 0.129E+03 -.174E+02 -.684E+00 -.535E+00 -.103E-01 0.115E-02 -.184E-02 -.381E-02
0.677E+02 0.170E+03 -.791E+02 -.718E+02 -.175E+03 0.821E+02 0.412E+01 0.511E+01 -.296E+01 -.401E-03 -.159E-02 -.154E-04
-.482E+02 -.114E+03 0.124E+02 0.492E+02 0.118E+03 -.129E+02 -.103E+01 -.425E+01 0.516E+00 -.341E-02 -.518E-02 0.251E-02
0.112E+03 -.163E+03 -.271E+01 -.115E+03 0.170E+03 0.239E+01 0.302E+01 -.643E+01 0.321E+00 -.254E-02 0.391E-02 0.233E-02
-.152E+02 0.274E+02 0.690E+02 0.154E+02 -.301E+02 -.738E+02 -.199E+00 0.274E+01 0.481E+01 0.949E-03 -.967E-04 -.813E-04
-.472E+02 -.342E+02 0.458E+02 0.505E+02 0.363E+02 -.500E+02 -.323E+01 -.208E+01 0.423E+01 0.936E-04 -.276E-03 -.228E-03
-.221E+02 -.476E+02 -.464E+02 0.222E+02 0.505E+02 0.513E+02 -.104E+00 -.291E+01 -.489E+01 0.283E-03 0.315E-03 -.213E-03
-.274E+02 0.744E+02 -.156E+02 0.304E+02 -.792E+02 0.162E+02 -.299E+01 0.483E+01 -.594E+00 0.753E-04 -.186E-03 0.126E-03
0.252E+02 0.763E+01 -.720E+02 -.269E+02 -.594E+01 0.771E+02 0.170E+01 -.169E+01 -.509E+01 -.256E-03 -.409E-03 -.344E-04
0.595E+02 0.396E+02 0.272E+02 -.641E+02 -.406E+02 -.304E+02 0.458E+01 0.103E+01 0.315E+01 0.107E-03 -.422E-03 0.263E-04
-.597E+02 0.587E+01 0.424E+00 0.646E+02 -.717E+01 -.348E+00 -.492E+01 0.130E+01 -.875E-01 -.144E-02 -.452E-03 -.645E-05
0.697E+01 -.380E+02 0.529E+02 -.770E+01 0.406E+02 -.575E+02 0.740E+00 -.257E+01 0.461E+01 -.209E-03 -.760E-03 0.820E-03
0.574E+01 -.461E+02 -.456E+02 -.635E+01 0.494E+02 0.498E+02 0.606E+00 -.326E+01 -.415E+01 -.493E-03 -.957E-03 -.533E-03
0.774E+02 -.140E+02 0.905E+01 -.830E+02 0.136E+02 -.987E+01 0.564E+01 0.469E+00 0.814E+00 -.431E-03 0.432E-03 0.451E-03
0.653E+01 -.526E+02 -.581E+02 -.566E+01 0.554E+02 0.629E+02 -.868E+00 -.276E+01 -.483E+01 -.465E-03 0.541E-03 -.304E-04
-.367E+01 -.568E+02 0.487E+02 0.586E+01 0.598E+02 -.530E+02 -.218E+01 -.299E+01 0.425E+01 -.333E-03 0.593E-03 0.426E-04
-.155E+03 0.118E+03 0.503E+02 0.181E+03 -.126E+03 -.698E+02 -.260E+02 0.750E+01 0.195E+02 -.120E-02 -.471E-02 -.280E-02
0.126E+03 0.167E+03 -.145E+02 -.148E+03 -.203E+03 0.180E+02 0.219E+02 0.360E+02 -.348E+01 0.122E-01 -.505E-02 -.584E-03
0.140E+03 0.560E+02 -.116E+02 -.157E+03 -.844E+02 0.988E+01 0.168E+02 0.284E+02 0.167E+01 -.584E-02 0.161E-02 -.169E-02
-----------------------------------------------------------------------------------------------
-.178E+02 -.589E+02 -.185E+02 0.284E-13 0.000E+00 -.782E-13 0.178E+02 0.589E+02 0.185E+02 0.560E-02 -.170E-01 -.713E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73542 10.23662 10.70907 -0.003746 0.034531 -0.004559
6.82793 10.94733 9.36853 -0.037850 -0.074792 -0.024539
7.55247 12.06372 9.51786 0.022069 0.059366 0.032931
5.02585 7.63946 11.26673 -0.019700 -0.025198 0.004801
24.52446 10.15615 9.68744 -0.008682 0.008068 0.009833
3.58597 11.94383 10.51775 -0.007940 -0.037808 0.001773
6.86561 10.40601 8.41212 0.003216 0.015646 0.027851
8.16992 12.46441 8.70868 0.002013 0.010595 0.000530
7.56775 12.62438 10.45884 -0.003702 -0.020305 -0.032619
5.60362 6.71214 11.38001 -0.001549 -0.006017 -0.002045
4.69982 7.98357 12.26083 -0.000333 -0.001082 0.014739
4.13571 7.44210 10.65032 -0.007666 0.003854 0.000480
25.60924 9.87182 9.70567 0.000149 -0.003715 -0.011480
24.37570 10.69899 8.72649 0.005422 -0.011094 0.007474
24.40227 10.84643 10.55338 -0.005957 0.003432 -0.002401
2.50320 11.85053 10.36134 -0.009308 0.002704 -0.001652
3.76493 12.47852 11.46341 -0.001980 0.021156 0.027312
4.02055 12.52295 9.68790 0.013268 0.024758 -0.016646
5.86508 8.60211 10.62275 0.027479 0.004880 -0.025197
23.80925 9.00434 9.79782 0.004812 -0.000872 -0.007653
4.12874 10.62069 10.56405 0.029986 -0.008106 0.001066
-----------------------------------------------------------------------------------
total drift: -0.008314 -0.020447 0.007739
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7447603417 eV
energy without entropy= -111.7260833008 energy(sigma->0) = -111.73853466
d Force = 0.1082907E-03[-0.656E-04, 0.282E-03] d Energy = 0.8278866E-04 0.255E-04
d Force =-0.3132244E-01[-0.260E-01,-0.367E-01] d Ewald =-0.3132303E-01 0.585E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 1) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1106868E-04 (-0.5408300E-03)
number of electron 54.0000005 magnetization 1.7420667
augmentation part 2.3918729 magnetization 0.1757212
free energy = -0.111744740209E+03 energy without entropy= -0.111725957431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6513119E-04 (-0.1044428E-04)
number of electron 54.0000005 magnetization 1.7421223
augmentation part 2.3917624 magnetization 0.1745416
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6615
0.6615
free energy = -0.111744805340E+03 energy without entropy= -0.111726195689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1197824E-04 (-0.6696704E-06)
number of electron 54.0000005 magnetization 1.7420797
augmentation part 2.3919662 magnetization 0.1766517
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6380
0.8942 0.3817
free energy = -0.111744817318E+03 energy without entropy= -0.111725892809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3247928E-05 (-0.3908698E-06)
number of electron 54.0000005 magnetization 1.7420797
augmentation part 2.3919662 magnetization 0.1766517
free energy = -0.111744820566E+03 energy without entropy= -0.111725920644E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3551 2 -59.1232 3 -59.3935 4 -60.0090 5 -59.2681
6 -60.0893 7 -42.5203 8 -42.5472 9 -42.5451 10 -42.2556
11 -42.3218 12 -42.2256 13 -42.1627 14 -41.4481 15 -41.5119
16 -42.3594 17 -42.3705 18 -42.3548 19 -81.0749 20 -79.6946
21 -81.0954
E-fermi : -4.5643 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 -25.9415 1.00000
2 -25.4857 1.00000
3 -24.4482 1.00000
4 -19.3802 1.00000
5 -17.5453 1.00000
6 -17.1606 1.00000
7 -15.7156 1.00000
8 -14.7325 1.00000
9 -13.3691 1.00000
10 -12.2635 1.00000
11 -11.9252 1.00000
12 -11.4358 1.00000
13 -11.3526 1.00000
14 -11.1768 1.00000
15 -10.9430 1.00000
16 -10.7272 1.00000
17 -10.4005 1.00000
18 -10.3523 1.00000
19 -9.5443 1.00000
20 -9.0499 1.00000
21 -8.1927 1.00000
22 -7.8655 1.00000
23 -7.8251 1.00000
24 -7.3683 1.00000
25 -7.2653 1.00000
26 -6.4556 1.00000
27 -5.3934 1.00000
28 -4.6644 0.87024
29 -2.1072 -0.00000
30 -0.7260 -0.00000
31 -0.5885 -0.00000
32 -0.3401 -0.00000
33 -0.2304 -0.00000
34 -0.1117 -0.00000
35 -0.0784 -0.00000
36 0.1250 -0.00000
37 0.1546 -0.00000
38 0.2065 -0.00000
39 0.2576 -0.00000
40 0.2965 -0.00000
41 0.3248 -0.00000
42 0.3514 -0.00000
43 0.4159 -0.00000
44 0.4585 -0.00000
45 0.4641 -0.00000
46 0.5101 -0.00000
47 0.5403 -0.00000
48 0.5543 -0.00000
49 0.5734 -0.00000
50 0.5901 -0.00000
51 0.6176 -0.00000
52 0.6324 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8504 1.00000
2 -25.3954 1.00000
3 -23.5535 1.00000
4 -19.3384 1.00000
5 -17.5163 1.00000
6 -17.1404 1.00000
7 -15.3896 1.00000
8 -14.6607 1.00000
9 -13.2680 1.00000
10 -12.2141 1.00000
11 -11.8591 1.00000
12 -11.3795 1.00000
13 -11.3217 1.00000
14 -11.1399 1.00000
15 -10.9277 1.00000
16 -10.3487 1.00000
17 -10.2575 1.00000
18 -10.0770 1.00000
19 -9.1132 1.00000
20 -8.8614 1.00000
21 -8.0140 1.00000
22 -7.7810 1.00000
23 -7.7354 1.00000
24 -7.3213 1.00000
25 -7.1724 1.00000
26 -4.9886 1.00530
27 -4.4623 0.12446
28 -3.1585 -0.00000
29 -2.0380 -0.00000
30 -0.6181 -0.00000
31 -0.4789 -0.00000
32 -0.2787 -0.00000
33 -0.1428 -0.00000
34 -0.0576 -0.00000
35 0.0913 -0.00000
36 0.1770 -0.00000
37 0.2157 -0.00000
38 0.2832 -0.00000
39 0.3043 -0.00000
40 0.3571 -0.00000
41 0.3896 -0.00000
42 0.4115 -0.00000
43 0.4694 -0.00000
44 0.4910 -0.00000
45 0.5100 -0.00000
46 0.5502 -0.00000
47 0.5937 -0.00000
48 0.5997 -0.00000
49 0.6097 -0.00000
50 0.6415 -0.00000
51 0.6601 -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
19.733 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.175 -4.579 -1.707 -1.550 -1.628 0.668 0.497 0.646
-4.579 2.584 1.196 0.961 1.149 -0.424 -0.253 -0.413
-1.707 1.196 5.110 -0.444 -0.458 -1.625 0.146 0.219
-1.550 0.961 -0.444 2.581 -0.494 0.145 -0.580 0.158
-1.628 1.149 -0.458 -0.494 4.972 0.219 0.159 -1.552
0.668 -0.424 -1.625 0.145 0.219 0.543 -0.040 -0.091
0.497 -0.253 0.146 -0.580 0.159 -0.040 0.154 -0.044
0.646 -0.413 0.219 0.158 -1.552 -0.091 -0.044 0.510
total augmentation occupancy for first ion, spin component: 2
0.563 -0.355 0.015 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.289 0.068 0.257 0.054 -0.002 -0.009 -0.002
0.015 0.068 0.158 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.160 0.563 0.132 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.97241 1787.36240 178.49337 196.99890 -330.90179 -326.37350
Hartree 1717.80884 2182.81585 1038.75558 101.55190 -269.23808 -232.43477
E(xc) -214.43722 -213.31983 -214.38384 0.73520 0.01828 -0.33982
Local -3354.61527 -4508.88908 -1810.85315 -291.49993 598.50397 551.47597
n-local -86.10862 -84.28134 -95.27987 -1.79148 -2.89446 -1.73781
augment 13.17727 12.09197 16.51104 0.25352 0.54337 0.42507
Kinetic 849.02237 820.54215 882.38563 -6.12566 3.87830 8.88662
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2360767 -2.7337362 -3.4270920 0.1224489 -0.0904179 -0.0982344
in kB -0.4320641 -0.3649942 -0.4575674 0.0163487 -0.0120721 -0.0131157
external PRESSURE = -0.4182086 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.600E+02 -.818E+02 0.972E+02 0.606E+02 0.799E+02 -.707E+00 -.622E+00 0.184E+01 0.989E-03 0.599E-03 0.250E-02
-.454E+02 0.299E+02 0.755E+02 0.438E+02 -.316E+02 -.745E+02 0.159E+01 0.161E+01 -.106E+01 -.309E-04 -.177E-02 0.445E-02
-.124E+03 -.128E+03 0.174E+02 0.125E+03 0.129E+03 -.174E+02 -.687E+00 -.541E+00 -.140E-01 -.244E-02 -.388E-02 0.345E-04
0.676E+02 0.170E+03 -.791E+02 -.718E+02 -.175E+03 0.820E+02 0.412E+01 0.511E+01 -.295E+01 0.173E-02 0.466E-02 -.119E-02
-.482E+02 -.114E+03 0.124E+02 0.493E+02 0.118E+03 -.130E+02 -.103E+01 -.425E+01 0.523E+00 0.412E-02 0.101E-01 0.155E-02
0.112E+03 -.163E+03 -.266E+01 -.115E+03 0.169E+03 0.234E+01 0.303E+01 -.643E+01 0.325E+00 0.340E-02 -.227E-02 0.349E-02
-.152E+02 0.273E+02 0.690E+02 0.154E+02 -.301E+02 -.738E+02 -.198E+00 0.274E+01 0.482E+01 0.336E-03 -.200E-03 0.120E-02
-.472E+02 -.343E+02 0.458E+02 0.505E+02 0.363E+02 -.500E+02 -.322E+01 -.208E+01 0.423E+01 -.228E-03 -.650E-03 0.239E-03
-.222E+02 -.476E+02 -.464E+02 0.223E+02 0.505E+02 0.513E+02 -.106E+00 -.291E+01 -.490E+01 -.786E-03 -.402E-03 0.740E-04
-.274E+02 0.743E+02 -.156E+02 0.304E+02 -.792E+02 0.162E+02 -.299E+01 0.483E+01 -.598E+00 0.912E-04 0.654E-03 -.571E-03
0.252E+02 0.762E+01 -.720E+02 -.269E+02 -.593E+01 0.770E+02 0.171E+01 -.169E+01 -.509E+01 0.686E-03 0.765E-03 -.419E-03
0.595E+02 0.396E+02 0.273E+02 -.641E+02 -.407E+02 -.304E+02 0.458E+01 0.103E+01 0.316E+01 0.362E-03 0.916E-03 0.148E-03
-.597E+02 0.589E+01 0.417E+00 0.646E+02 -.719E+01 -.338E+00 -.492E+01 0.130E+01 -.881E-01 0.198E-02 0.797E-03 -.132E-03
0.696E+01 -.380E+02 0.529E+02 -.769E+01 0.406E+02 -.575E+02 0.740E+00 -.257E+01 0.461E+01 0.339E-03 0.135E-02 -.108E-02
0.572E+01 -.461E+02 -.456E+02 -.633E+01 0.494E+02 0.498E+02 0.605E+00 -.326E+01 -.414E+01 -.245E-04 0.159E-02 0.120E-02
0.774E+02 -.140E+02 0.903E+01 -.830E+02 0.136E+02 -.985E+01 0.564E+01 0.467E+00 0.812E+00 0.807E-03 -.220E-03 0.489E-03
0.650E+01 -.526E+02 -.580E+02 -.564E+01 0.554E+02 0.629E+02 -.871E+00 -.276E+01 -.482E+01 0.377E-03 -.945E-03 0.101E-03
-.366E+01 -.568E+02 0.487E+02 0.584E+01 0.598E+02 -.530E+02 -.218E+01 -.299E+01 0.425E+01 0.503E-03 -.204E-03 0.111E-02
-.155E+03 0.118E+03 0.502E+02 0.181E+03 -.126E+03 -.697E+02 -.260E+02 0.750E+01 0.195E+02 -.186E-02 0.926E-02 0.107E-02
0.126E+03 0.167E+03 -.145E+02 -.148E+03 -.203E+03 0.180E+02 0.219E+02 0.360E+02 -.349E+01 0.923E-03 -.450E-02 -.795E-05
0.140E+03 0.560E+02 -.116E+02 -.157E+03 -.844E+02 0.998E+01 0.168E+02 0.284E+02 0.166E+01 0.737E-02 0.213E-02 0.201E-02
-----------------------------------------------------------------------------------------------
-.179E+02 -.590E+02 -.185E+02 0.000E+00 0.853E-13 -.355E-13 0.178E+02 0.589E+02 0.185E+02 0.186E-01 0.177E-01 0.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73540 10.23658 10.70920 -0.003272 0.029447 -0.007328
6.82754 10.94732 9.36855 -0.026430 -0.058789 -0.022365
7.55248 12.06376 9.51814 0.013483 0.043331 0.025553
5.02593 7.63935 11.26679 -0.019881 -0.022715 0.010140
24.52446 10.15627 9.68736 -0.007244 0.006301 0.004517
3.58600 11.94360 10.51741 -0.000805 -0.030514 0.003750
6.86503 10.40665 8.41184 0.002234 0.013670 0.026994
8.16958 12.46473 8.70884 0.002013 0.010036 0.000733
7.56820 12.62379 10.45920 -0.003835 -0.016060 -0.026147
5.60383 6.71221 11.38089 -0.001353 -0.005972 -0.002529
4.69923 7.98383 12.26070 0.000677 -0.002546 0.011004
4.13615 7.44152 10.65005 -0.008139 0.003887 -0.000200
25.60915 9.87163 9.70581 -0.000059 -0.002547 -0.009109
24.37583 10.69923 8.72651 0.003834 -0.008926 0.007583
24.40250 10.84659 10.55342 -0.005143 0.000415 -0.003584
2.50326 11.85062 10.36143 -0.012495 0.000805 -0.001695
3.76550 12.47891 11.46280 -0.003439 0.018644 0.023136
4.02047 12.52233 9.68703 0.011544 0.022454 -0.013283
5.86528 8.60200 10.62290 0.026167 0.006384 -0.023849
23.80893 9.00471 9.79787 0.005036 0.000796 -0.005140
4.12876 10.62048 10.56424 0.027107 -0.008100 0.001819
-----------------------------------------------------------------------------------
total drift: -0.006625 -0.020142 0.004393
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7448205662 eV
energy without entropy= -111.7259206441 energy(sigma->0) = -111.73852059
d Force = 0.6636710E-05[ 0.886E-06, 0.124E-04] d Energy = 0.6022454E-04-0.536E-04
d Force = 0.5091839E-02[ 0.528E-02, 0.490E-02] d Ewald = 0.5091843E-02-0.347E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6970974E-04 (-0.2730132E-02)
number of electron 54.0000005 magnetization 1.7422779
augmentation part 2.3914499 magnetization 0.1717654
free energy = -0.111744887028E+03 energy without entropy= -0.111726627994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1916490E-05 (-0.6039212E-04)
number of electron 54.0000006 magnetization 1.7420266
augmentation part 2.3926470 magnetization 0.1849417
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3221
0.3221
free energy = -0.111744885112E+03 energy without entropy= -0.111724819968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2477079E-04 (-0.6526050E-05)
number of electron 54.0000006 magnetization 1.7418518
augmentation part 2.3919826 magnetization 0.1786112
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5754
0.6951 0.4556
free energy = -0.111744909882E+03 energy without entropy= -0.111725812671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1442938E-04 (-0.4759498E-05)
number of electron 54.0000005 magnetization 1.7420407
augmentation part 2.3910503 magnetization 0.1667607
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5287
0.7712 0.4074 0.4074
free energy = -0.111744924312E+03 energy without entropy= -0.111727258815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1785540E-04 (-0.2057691E-05)
number of electron 54.0000005 magnetization 1.7419968
augmentation part 2.3919379 magnetization 0.1771987
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5262
0.6655 0.6655 0.3868 0.3868
free energy = -0.111744906456E+03 energy without entropy= -0.111725930690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2587795E-04 (-0.1017781E-05)
number of electron 54.0000005 magnetization 1.7419792
augmentation part 2.3918146 magnetization 0.1758896
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9663
1.6844 1.6844 0.6915 0.3856 0.3856
free energy = -0.111744932334E+03 energy without entropy= -0.111726127099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 7) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.3642785E-06 (-0.7680842E-06)
number of electron 54.0000005 magnetization 1.7419792
augmentation part 2.3918146 magnetization 0.1758896
free energy = -0.111744931970E+03 energy without entropy= -0.111726215229E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3547 2 -59.1232 3 -59.3939 4 -60.0089 5 -59.2674
6 -60.0898 7 -42.5247 8 -42.5480 9 -42.5452 10 -42.2559
11 -42.3254 12 -42.2264 13 -42.1619 14 -41.4497 15 -41.5110
16 -42.3563 17 -42.3729 18 -42.3542 19 -81.0737 20 -79.6935
21 -81.0959
E-fermi : -4.5638 XC(G=0): -0.2846 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9405 1.00000
2 -25.4845 1.00000
3 -24.4468 1.00000
4 -19.3795 1.00000
5 -17.5455 1.00000
6 -17.1609 1.00000
7 -15.7156 1.00000
8 -14.7337 1.00000
9 -13.3691 1.00000
10 -12.2630 1.00000
11 -11.9251 1.00000
12 -11.4359 1.00000
13 -11.3518 1.00000
14 -11.1770 1.00000
15 -10.9422 1.00000
16 -10.7264 1.00000
17 -10.4010 1.00000
18 -10.3524 1.00000
19 -9.5435 1.00000
20 -9.0504 1.00000
21 -8.1943 1.00000
22 -7.8656 1.00000
23 -7.8253 1.00000
24 -7.3675 1.00000
25 -7.2655 1.00000
26 -6.4550 1.00000
27 -5.3928 1.00000
28 -4.6642 0.87113
29 -2.1081 -0.00000
30 -0.7264 -0.00000
31 -0.5905 -0.00000
32 -0.3408 -0.00000
33 -0.2326 -0.00000
34 -0.1141 -0.00000
35 -0.0813 -0.00000
36 0.1276 -0.00000
37 0.1557 -0.00000
38 0.2075 -0.00000
39 0.2584 -0.00000
40 0.2960 -0.00000
41 0.3253 -0.00000
42 0.3500 -0.00000
43 0.4170 -0.00000
44 0.4558 -0.00000
45 0.4653 -0.00000
46 0.5119 -0.00000
47 0.5430 -0.00000
48 0.5554 -0.00000
49 0.5692 -0.00000
50 0.5922 -0.00000
51 0.6207 -0.00000
52 0.6364 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8493 1.00000
2 -25.3942 1.00000
3 -23.5521 1.00000
4 -19.3377 1.00000
5 -17.5165 1.00000
6 -17.1407 1.00000
7 -15.3896 1.00000
8 -14.6620 1.00000
9 -13.2680 1.00000
10 -12.2137 1.00000
11 -11.8590 1.00000
12 -11.3795 1.00000
13 -11.3210 1.00000
14 -11.1401 1.00000
15 -10.9269 1.00000
16 -10.3493 1.00000
17 -10.2576 1.00000
18 -10.0766 1.00000
19 -9.1124 1.00000
20 -8.8616 1.00000
21 -8.0157 1.00000
22 -7.7810 1.00000
23 -7.7356 1.00000
24 -7.3204 1.00000
25 -7.1727 1.00000
26 -4.9881 1.00530
27 -4.4615 0.12357
28 -3.1583 -0.00000
29 -2.0387 -0.00000
30 -0.6175 -0.00000
31 -0.4776 -0.00000
32 -0.2772 -0.00000
33 -0.1406 -0.00000
34 -0.0555 -0.00000
35 0.0920 -0.00000
36 0.1719 -0.00000
37 0.2156 -0.00000
38 0.2840 -0.00000
39 0.3008 -0.00000
40 0.3527 -0.00000
41 0.3890 -0.00000
42 0.4133 -0.00000
43 0.4721 -0.00000
44 0.4878 -0.00000
45 0.5049 -0.00000
46 0.5453 -0.00000
47 0.5896 -0.00000
48 0.5984 -0.00000
49 0.6053 -0.00000
50 0.6382 -0.00000
51 0.6542 -0.00000
52 0.6843 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.176 -4.579 -1.707 -1.550 -1.629 0.668 0.497 0.647
-4.579 2.584 1.196 0.961 1.150 -0.424 -0.253 -0.414
-1.707 1.196 5.110 -0.443 -0.458 -1.625 0.146 0.219
-1.550 0.961 -0.443 2.581 -0.495 0.145 -0.580 0.158
-1.629 1.150 -0.458 -0.495 4.974 0.219 0.159 -1.553
0.668 -0.424 -1.625 0.145 0.219 0.543 -0.040 -0.091
0.497 -0.253 0.146 -0.580 0.159 -0.040 0.154 -0.044
0.647 -0.414 0.219 0.158 -1.553 -0.091 -0.044 0.510
total augmentation occupancy for first ion, spin component: 2
0.563 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.289 0.069 0.257 0.054 -0.002 -0.009 -0.002
0.014 0.069 0.158 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.160 0.563 0.132 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1070.70404 1787.68312 178.34175 196.74412 -330.32271 -326.80847
Hartree 1717.63727 2183.02325 1038.67469 101.47690 -268.88235 -232.77374
E(xc) -214.43782 -213.31824 -214.38475 0.73400 0.02011 -0.34189
Local -3354.17654 -4509.42197 -1810.63567 -291.20405 597.53360 552.35606
n-local -86.08906 -84.28102 -95.27340 -1.78918 -2.91204 -1.70315
augment 13.17246 12.09168 16.50964 0.25404 0.54996 0.41082
Kinetic 848.99519 820.52519 882.40532 -6.11012 3.91700 8.77955
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2503133 -2.7538594 -3.4182645 0.1057040 -0.0964218 -0.0808124
in kB -0.4339649 -0.3676809 -0.4563888 0.0141130 -0.0128737 -0.0107897
external PRESSURE = -0.4193449 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.600E+02 -.817E+02 0.972E+02 0.606E+02 0.799E+02 -.710E+00 -.623E+00 0.183E+01 -.103E-02 0.368E-04 0.336E-04
-.455E+02 0.299E+02 0.755E+02 0.438E+02 -.316E+02 -.745E+02 0.159E+01 0.161E+01 -.106E+01 -.255E-02 0.397E-02 -.294E-04
-.124E+03 -.128E+03 0.175E+02 0.125E+03 0.129E+03 -.174E+02 -.687E+00 -.546E+00 -.177E-01 -.210E-03 0.623E-03 0.265E-02
0.676E+02 0.170E+03 -.791E+02 -.718E+02 -.175E+03 0.820E+02 0.412E+01 0.511E+01 -.296E+01 0.370E-03 -.228E-02 0.121E-02
-.482E+02 -.114E+03 0.124E+02 0.492E+02 0.118E+03 -.129E+02 -.103E+01 -.425E+01 0.510E+00 -.114E-02 -.314E-02 -.721E-02
0.112E+03 -.163E+03 -.278E+01 -.115E+03 0.170E+03 0.246E+01 0.302E+01 -.643E+01 0.318E+00 -.179E-03 -.656E-03 -.469E-02
-.152E+02 0.274E+02 0.690E+02 0.154E+02 -.302E+02 -.738E+02 -.201E+00 0.275E+01 0.482E+01 -.904E-03 0.430E-03 -.101E-02
-.473E+02 -.342E+02 0.458E+02 0.505E+02 0.363E+02 -.500E+02 -.323E+01 -.208E+01 0.423E+01 -.612E-04 0.496E-03 0.108E-03
-.221E+02 -.476E+02 -.464E+02 0.222E+02 0.505E+02 0.513E+02 -.101E+00 -.292E+01 -.489E+01 0.560E-03 -.441E-03 0.566E-03
-.274E+02 0.744E+02 -.155E+02 0.304E+02 -.792E+02 0.161E+02 -.299E+01 0.483E+01 -.588E+00 0.124E-03 -.171E-03 0.947E-03
0.251E+02 0.764E+01 -.720E+02 -.268E+02 -.595E+01 0.771E+02 0.170E+01 -.169E+01 -.509E+01 -.545E-03 -.179E-03 0.185E-03
0.595E+02 0.396E+02 0.272E+02 -.641E+02 -.406E+02 -.304E+02 0.459E+01 0.102E+01 0.315E+01 0.249E-03 -.867E-03 -.923E-04
-.597E+02 0.585E+01 0.439E+00 0.646E+02 -.715E+01 -.365E+00 -.491E+01 0.129E+01 -.857E-01 -.782E-03 -.744E-04 0.226E-03
0.698E+01 -.380E+02 0.529E+02 -.771E+01 0.405E+02 -.575E+02 0.741E+00 -.256E+01 0.461E+01 -.524E-03 -.107E-03 -.607E-05
0.576E+01 -.461E+02 -.456E+02 -.637E+01 0.494E+02 0.498E+02 0.608E+00 -.326E+01 -.415E+01 0.628E-03 -.232E-03 -.864E-03
0.773E+02 -.140E+02 0.908E+01 -.830E+02 0.135E+02 -.989E+01 0.564E+01 0.470E+00 0.817E+00 0.155E-04 -.103E-03 -.509E-03
0.657E+01 -.525E+02 -.581E+02 -.571E+01 0.553E+02 0.629E+02 -.864E+00 -.276E+01 -.483E+01 0.542E-03 0.527E-03 -.491E-03
-.368E+01 -.569E+02 0.487E+02 0.587E+01 0.599E+02 -.529E+02 -.218E+01 -.299E+01 0.424E+01 -.247E-03 -.858E-03 -.993E-03
-.155E+03 0.118E+03 0.503E+02 0.181E+03 -.126E+03 -.697E+02 -.260E+02 0.752E+01 0.195E+02 0.163E-02 -.747E-02 0.704E-02
0.126E+03 0.167E+03 -.145E+02 -.147E+03 -.203E+03 0.180E+02 0.218E+02 0.360E+02 -.347E+01 -.127E-01 0.123E-01 0.388E-03
0.140E+03 0.559E+02 -.115E+02 -.157E+03 -.843E+02 0.977E+01 0.168E+02 0.284E+02 0.170E+01 -.492E-02 -.483E-02 0.446E-02
-----------------------------------------------------------------------------------------------
-.178E+02 -.590E+02 -.185E+02 -.284E-13 0.128E-12 0.231E-13 0.178E+02 0.590E+02 0.185E+02 -.217E-01 -.306E-02 0.192E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73543 10.23689 10.70886 0.000445 0.028836 -0.004680
6.82822 10.94691 9.36833 -0.024882 -0.046084 -0.007331
7.55256 12.06400 9.51770 0.009264 0.032681 0.019690
5.02562 7.63944 11.26673 -0.011472 -0.018241 -0.005830
24.52442 10.15606 9.68759 -0.007417 0.003680 0.007565
3.58593 11.94389 10.51822 -0.014330 -0.032611 0.000229
6.86637 10.40530 8.41267 0.005194 0.009330 0.015248
8.17036 12.46407 8.70848 0.001715 0.011674 0.001378
7.56716 12.62502 10.45818 -0.003882 -0.016720 -0.026265
5.60334 6.71200 11.37886 -0.002108 -0.006913 -0.001135
4.70057 7.98321 12.26108 -0.001451 0.000445 0.018555
4.13509 7.44286 10.65066 -0.008184 0.003717 0.001104
25.60936 9.87205 9.70542 -0.001287 -0.003317 -0.011319
24.37556 10.69862 8.72651 0.004783 -0.009495 0.006072
24.40194 10.84624 10.55331 -0.006474 0.005607 -0.000005
2.50304 11.85043 10.36120 -0.002758 0.003715 -0.000751
3.76417 12.47815 11.46436 -0.002020 0.018712 0.025180
4.02075 12.52390 9.68890 0.011437 0.022057 -0.013232
5.86501 8.60229 10.62239 0.021265 0.000669 -0.019228
23.80970 9.00389 9.79771 0.006361 -0.001510 -0.006717
4.12891 10.62088 10.56381 0.025801 -0.006233 0.001472
-----------------------------------------------------------------------------------
total drift: -0.006208 -0.022209 0.006181
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7449319700 eV
energy without entropy= -111.7262152292 energy(sigma->0) = -111.73869306
d Force = 0.1145882E-03[ 0.105E-03, 0.124E-03] d Energy = 0.1114038E-03 0.318E-05
d Force = 0.9927758E-01[ 0.100E+00, 0.982E-01] d Ewald = 0.9927754E-01 0.399E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000111 1 .order -0.000115 -0.000124 -0.000105
(g-gl).g = 0.942E-03 g.g = 0.816E-03 gl.gl = 0.837E-03
g(Force) = 0.816E-03 g(Stress)= 0.000E+00 ortho =-0.116E-04
gamma = 1.12587
trial = 0.15458
opt step = 0.61833 (harmonic = 1.01230) maximal distance =0.00747232
next E = -111.745227 (d E = -0.00041)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3317608E-03 (-0.2447817E-01)
number of electron 54.0000008 magnetization 1.7420180
augmentation part 2.3914883 magnetization 0.1746503
free energy = -0.111744600573E+03 energy without entropy= -0.111725907479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1223522E-03 (-0.4524606E-03)
number of electron 54.0000008 magnetization 1.7414156
augmentation part 2.3924882 magnetization 0.1867483
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6002
0.6002
free energy = -0.111744722926E+03 energy without entropy= -0.111724485948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2066366E-03 (-0.3232169E-04)
number of electron 54.0000008 magnetization 1.7416001
augmentation part 2.3904983 magnetization 0.1655164
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6152
0.9131 0.3174
free energy = -0.111744929562E+03 energy without entropy= -0.111727700186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3457694E-04 (-0.1189172E-04)
number of electron 54.0000008 magnetization 1.7423998
augmentation part 2.3905330 magnetization 0.1625784
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
1.6833 0.5695 0.5695
free energy = -0.111744964139E+03 energy without entropy= -0.111727775490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5426809E-04 (-0.2771043E-04)
number of electron 54.0000009 magnetization 1.7417836
augmentation part 2.3944447 magnetization 0.2091915
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9610
2.3636 0.7206 0.3800 0.3800
free energy = -0.111745018407E+03 energy without entropy= -0.111722215087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2172740E-03 (-0.1673373E-04)
number of electron 54.0000008 magnetization 1.7418020
augmentation part 2.3916048 magnetization 0.1752988
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9241
2.3577 0.8104 0.6890 0.3817 0.3817
free energy = -0.111744801133E+03 energy without entropy= -0.111726029407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 7) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2664832E-03 (-0.1761270E-05)
number of electron 54.0000008 magnetization 1.7417859
augmentation part 2.3915962 magnetization 0.1753144
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9647
2.3424 1.0156 1.0156 0.3809 0.3809 0.6527
free energy = -0.111745067617E+03 energy without entropy= -0.111726291233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2358162E-04 (-0.2622509E-06)
number of electron 54.0000008 magnetization 1.7417645
augmentation part 2.3916142 magnetization 0.1760100
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9804
2.4026 1.1861 1.1861 0.3801 0.3801 0.6924 0.6357
free energy = -0.111745091198E+03 energy without entropy= -0.111726233431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5763701E-05 (-0.1133082E-06)
number of electron 54.0000008 magnetization 1.7417645
augmentation part 2.3916142 magnetization 0.1760100
free energy = -0.111745096962E+03 energy without entropy= -0.111726271249E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3523 2 -59.1220 3 -59.3945 4 -60.0091 5 -59.2659
6 -60.0909 7 -42.5347 8 -42.5461 9 -42.5476 10 -42.2591
11 -42.3364 12 -42.2275 13 -42.1602 14 -41.4563 15 -41.5095
16 -42.3468 17 -42.3737 18 -42.3555 19 -81.0698 20 -79.6919
21 -81.0970
E-fermi : -4.5625 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 -25.9371 1.00000
2 -25.4802 1.00000
3 -24.4436 1.00000
4 -19.3767 1.00000
5 -17.5458 1.00000
6 -17.1613 1.00000
7 -15.7163 1.00000
8 -14.7364 1.00000
9 -13.3686 1.00000
10 -12.2612 1.00000
11 -11.9240 1.00000
12 -11.4355 1.00000
13 -11.3491 1.00000
14 -11.1770 1.00000
15 -10.9398 1.00000
16 -10.7248 1.00000
17 -10.4018 1.00000
18 -10.3534 1.00000
19 -9.5415 1.00000
20 -9.0510 1.00000
21 -8.1983 1.00000
22 -7.8656 1.00000
23 -7.8252 1.00000
24 -7.3646 1.00000
25 -7.2656 1.00000
26 -6.4542 1.00000
27 -5.3920 1.00000
28 -4.6628 0.87071
29 -2.1099 -0.00000
30 -0.7253 -0.00000
31 -0.5910 -0.00000
32 -0.3383 -0.00000
33 -0.2303 -0.00000
34 -0.1123 -0.00000
35 -0.0838 -0.00000
36 0.1344 -0.00000
37 0.1588 -0.00000
38 0.2114 -0.00000
39 0.2640 -0.00000
40 0.3021 -0.00000
41 0.3329 -0.00000
42 0.3564 -0.00000
43 0.4163 -0.00000
44 0.4633 -0.00000
45 0.4684 -0.00000
46 0.5167 -0.00000
47 0.5510 -0.00000
48 0.5615 -0.00000
49 0.5762 -0.00000
50 0.5991 -0.00000
51 0.6254 -0.00000
52 0.6420 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8457 1.00000
2 -25.3901 1.00000
3 -23.5489 1.00000
4 -19.3348 1.00000
5 -17.5169 1.00000
6 -17.1412 1.00000
7 -15.3904 1.00000
8 -14.6648 1.00000
9 -13.2673 1.00000
10 -12.2119 1.00000
11 -11.8579 1.00000
12 -11.3791 1.00000
13 -11.3184 1.00000
14 -11.1404 1.00000
15 -10.9244 1.00000
16 -10.3506 1.00000
17 -10.2585 1.00000
18 -10.0756 1.00000
19 -9.1105 1.00000
20 -8.8615 1.00000
21 -8.0200 1.00000
22 -7.7806 1.00000
23 -7.7357 1.00000
24 -7.3172 1.00000
25 -7.1731 1.00000
26 -4.9872 1.00526
27 -4.4604 0.12404
28 -3.1573 -0.00000
29 -2.0403 -0.00000
30 -0.6193 -0.00000
31 -0.4800 -0.00000
32 -0.2788 -0.00000
33 -0.1429 -0.00000
34 -0.0568 -0.00000
35 0.0882 -0.00000
36 0.1704 -0.00000
37 0.2127 -0.00000
38 0.2775 -0.00000
39 0.2967 -0.00000
40 0.3495 -0.00000
41 0.3852 -0.00000
42 0.4122 -0.00000
43 0.4697 -0.00000
44 0.4850 -0.00000
45 0.5020 -0.00000
46 0.5430 -0.00000
47 0.5907 -0.00000
48 0.5991 -0.00000
49 0.6040 -0.00000
50 0.6355 -0.00000
51 0.6527 -0.00000
52 0.6822 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.179 -4.581 -1.708 -1.550 -1.632 0.668 0.497 0.648
-4.581 2.585 1.196 0.961 1.152 -0.424 -0.253 -0.415
-1.708 1.196 5.109 -0.441 -0.458 -1.624 0.145 0.219
-1.550 0.961 -0.441 2.581 -0.495 0.144 -0.580 0.158
-1.632 1.152 -0.458 -0.495 4.979 0.219 0.159 -1.554
0.668 -0.424 -1.624 0.144 0.219 0.543 -0.039 -0.091
0.497 -0.253 0.145 -0.580 0.159 -0.039 0.154 -0.044
0.648 -0.415 0.219 0.158 -1.554 -0.091 -0.044 0.511
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.256 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.158 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.160 0.563 0.132 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.89879 1788.63534 177.88418 195.97611 -328.58655 -328.11223
Hartree 1717.25040 2183.48434 1038.31472 101.26887 -267.98316 -233.59360
E(xc) -214.43923 -213.31312 -214.38588 0.73076 0.02542 -0.34718
Local -3353.05730 -4510.79664 -1809.78158 -290.32092 595.00464 554.51096
n-local -86.06968 -84.29441 -95.27674 -1.77608 -2.92443 -1.67380
augment 13.17037 12.09373 16.50840 0.25309 0.55322 0.39599
Kinetic 849.00482 820.47390 882.43295 -6.08069 3.85835 8.71896
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2976842 -2.7727057 -3.3597887 0.0511505 -0.0525196 -0.1008954
in kB -0.4402896 -0.3701972 -0.4485814 0.0068293 -0.0070121 -0.0134710
external PRESSURE = -0.4196894 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.600E+02 -.818E+02 0.972E+02 0.607E+02 0.799E+02 -.706E+00 -.615E+00 0.184E+01 -.307E-03 -.263E-03 0.700E-03
-.457E+02 0.299E+02 0.754E+02 0.441E+02 -.315E+02 -.743E+02 0.159E+01 0.162E+01 -.103E+01 0.353E-03 -.122E-02 0.579E-03
-.124E+03 -.128E+03 0.175E+02 0.125E+03 0.129E+03 -.175E+02 -.688E+00 -.559E+00 -.277E-01 -.908E-04 -.323E-03 -.535E-04
0.675E+02 0.170E+03 -.791E+02 -.716E+02 -.175E+03 0.820E+02 0.413E+01 0.511E+01 -.299E+01 -.353E-03 0.133E-03 0.285E-03
-.479E+02 -.114E+03 0.122E+02 0.489E+02 0.118E+03 -.127E+02 -.101E+01 -.427E+01 0.467E+00 -.763E-04 0.153E-02 0.844E-03
0.112E+03 -.163E+03 -.314E+01 -.115E+03 0.170E+03 0.283E+01 0.301E+01 -.643E+01 0.294E+00 0.464E-03 -.773E-03 0.160E-02
-.154E+02 0.276E+02 0.689E+02 0.156E+02 -.304E+02 -.738E+02 -.211E+00 0.278E+01 0.482E+01 0.155E-03 -.158E-03 0.223E-03
-.474E+02 -.341E+02 0.458E+02 0.506E+02 0.362E+02 -.500E+02 -.324E+01 -.206E+01 0.423E+01 0.166E-04 -.818E-04 0.478E-04
-.219E+02 -.478E+02 -.463E+02 0.220E+02 0.507E+02 0.511E+02 -.830E-01 -.293E+01 -.488E+01 -.120E-03 0.667E-05 0.564E-04
-.274E+02 0.744E+02 -.152E+02 0.304E+02 -.793E+02 0.158E+02 -.299E+01 0.483E+01 -.556E+00 -.513E-04 0.686E-04 0.424E-04
0.249E+02 0.771E+01 -.721E+02 -.266E+02 -.602E+01 0.773E+02 0.168E+01 -.168E+01 -.512E+01 -.557E-04 0.649E-04 -.395E-04
0.597E+02 0.394E+02 0.271E+02 -.643E+02 -.404E+02 -.302E+02 0.460E+01 0.100E+01 0.314E+01 0.587E-04 0.266E-04 0.122E-03
-.597E+02 0.573E+01 0.513E+00 0.646E+02 -.701E+01 -.446E+00 -.491E+01 0.129E+01 -.761E-01 0.195E-03 0.163E-03 -.182E-04
0.703E+01 -.380E+02 0.529E+02 -.777E+01 0.405E+02 -.575E+02 0.743E+00 -.256E+01 0.461E+01 -.269E-04 0.270E-03 -.133E-03
0.587E+01 -.461E+02 -.456E+02 -.649E+01 0.494E+02 0.498E+02 0.618E+00 -.327E+01 -.416E+01 -.129E-03 0.254E-03 0.160E-03
0.773E+02 -.139E+02 0.921E+01 -.829E+02 0.135E+02 -.100E+02 0.562E+01 0.477E+00 0.829E+00 0.120E-03 -.800E-04 0.312E-03
0.676E+01 -.523E+02 -.583E+02 -.591E+01 0.551E+02 0.631E+02 -.845E+00 -.274E+01 -.484E+01 0.463E-04 -.157E-03 0.702E-04
-.376E+01 -.571E+02 0.484E+02 0.596E+01 0.601E+02 -.526E+02 -.218E+01 -.301E+01 0.422E+01 0.525E-04 -.395E-04 0.276E-03
-.155E+03 0.118E+03 0.503E+02 0.181E+03 -.126E+03 -.698E+02 -.259E+02 0.756E+01 0.195E+02 -.452E-03 0.617E-03 -.149E-03
0.125E+03 0.167E+03 -.144E+02 -.147E+03 -.203E+03 0.178E+02 0.218E+02 0.361E+02 -.342E+01 0.726E-03 -.333E-03 -.356E-04
0.140E+03 0.558E+02 -.110E+02 -.157E+03 -.842E+02 0.916E+01 0.168E+02 0.284E+02 0.180E+01 0.595E-03 -.311E-04 0.124E-02
-----------------------------------------------------------------------------------------------
-.178E+02 -.591E+02 -.187E+02 0.568E-13 -.711E-13 -.195E-13 0.178E+02 0.590E+02 0.187E+02 0.112E-02 -.325E-03 0.612E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73554 10.23784 10.70786 0.005791 0.021204 -0.003105
6.83026 10.94571 9.36766 -0.021327 -0.000301 0.042706
7.55277 12.06471 9.51637 -0.002009 0.005127 0.004321
5.02469 7.63971 11.26656 0.013422 -0.006957 -0.053988
24.52431 10.15544 9.68828 -0.001068 -0.017978 -0.017982
3.58572 11.94475 10.52066 -0.053646 -0.037534 -0.013283
6.87041 10.40124 8.41519 0.013385 -0.005787 -0.020743
8.17269 12.46208 8.70741 0.001163 0.016678 0.003380
7.56402 12.62872 10.45512 -0.003692 -0.019832 -0.027591
5.60190 6.71136 11.37274 -0.004666 -0.009563 0.003050
4.70458 7.98134 12.26223 -0.007954 0.008496 0.041905
4.13192 7.44688 10.65248 -0.007992 0.002792 0.005614
25.60997 9.87331 9.70427 -0.006438 -0.001888 -0.008852
24.37474 10.69679 8.72651 0.003807 -0.007290 0.008952
24.40027 10.84518 10.55300 -0.008704 0.018521 0.016895
2.50239 11.84986 10.36052 0.027055 0.011967 0.001804
3.76018 12.47588 11.46902 0.001967 0.018818 0.031533
4.02157 12.52860 9.69450 0.011182 0.019391 -0.012651
5.86422 8.60319 10.62086 0.007468 -0.015968 -0.002204
23.81200 9.00143 9.79720 0.006897 0.003795 -0.003926
4.12936 10.62208 10.56253 0.025358 -0.003689 0.004165
-----------------------------------------------------------------------------------
total drift: -0.006784 -0.021313 0.007467
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7450969618 eV
energy without entropy= -111.7262712489 energy(sigma->0) = -111.73882172
d Force = 0.1789238E-03[ 0.425E-04, 0.315E-03] d Energy = 0.1649919E-03 0.139E-04
d Force = 0.3105857E+00[ 0.320E+00, 0.301E+00] d Ewald = 0.3105848E+00 0.952E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1115505E-03 (-0.6086884E-02)
number of electron 54.0000009 magnetization 1.7417570
augmentation part 2.3914506 magnetization 0.1755458
free energy = -0.111745202749E+03 energy without entropy= -0.111726406471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8869979E-05 (-0.1130295E-03)
number of electron 54.0000009 magnetization 1.7415357
augmentation part 2.3917985 magnetization 0.1787141
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7207
0.7207
free energy = -0.111745193879E+03 energy without entropy= -0.111725980004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7179776E-04 (-0.7399911E-05)
number of electron 54.0000009 magnetization 1.7416800
augmentation part 2.3910107 magnetization 0.1703796
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
0.8726 0.3391
free energy = -0.111745265676E+03 energy without entropy= -0.111727219367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1169195E-04 (-0.3605584E-05)
number of electron 54.0000009 magnetization 1.7418897
augmentation part 2.3912999 magnetization 0.1725302
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9160
1.5803 0.6988 0.4688
free energy = -0.111745277368E+03 energy without entropy= -0.111726811272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1324685E-04 (-0.5762809E-05)
number of electron 54.0000009 magnetization 1.7416649
augmentation part 2.3924091 magnetization 0.1859519
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8401
1.7874 0.7384 0.4173 0.4173
free energy = -0.111745290615E+03 energy without entropy= -0.111725210236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2816082E-04 (-0.2356625E-05)
number of electron 54.0000009 magnetization 1.7416759
augmentation part 2.3913904 magnetization 0.1738454
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
1.7434 1.7434 0.7056 0.3832 0.3832
free energy = -0.111745262454E+03 energy without entropy= -0.111726664528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3297327E-04 (-0.1233799E-05)
number of electron 54.0000009 magnetization 1.7416735
augmentation part 2.3914351 magnetization 0.1743557
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
2.4920 2.4920 0.9145 0.6703 0.3857 0.3857
free energy = -0.111745295428E+03 energy without entropy= -0.111726636426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1030927E-04 (-0.2075023E-05)
number of electron 54.0000009 magnetization 1.7416771
augmentation part 2.3915324 magnetization 0.1757694
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1157
2.2507 1.6420 1.6420 0.8450 0.6592 0.3854 0.3854
free energy = -0.111745285118E+03 energy without entropy= -0.111726451864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1685798E-04 (-0.4469743E-05)
number of electron 54.0000009 magnetization 1.7416784
augmentation part 2.3915333 magnetization 0.1756159
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
2.3140 1.8825 1.8825 0.3853 0.3853 0.8662 0.7942 0.6440
free energy = -0.111745301976E+03 energy without entropy= -0.111726488929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 10) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4209292E-05 (-0.1311854E-05)
number of electron 54.0000009 magnetization 1.7416784
augmentation part 2.3915333 magnetization 0.1756159
free energy = -0.111745306186E+03 energy without entropy= -0.111726488690E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3517 2 -59.1225 3 -59.3956 4 -60.0088 5 -59.2658
6 -60.0935 7 -42.5344 8 -42.5460 9 -42.5526 10 -42.2592
11 -42.3293 12 -42.2287 13 -42.1608 14 -41.4618 15 -41.5029
16 -42.3526 17 -42.3670 18 -42.3504 19 -81.0666 20 -79.6920
21 -81.0996
E-fermi : -4.5624 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 -25.9364 1.00000
2 -25.4791 1.00000
3 -24.4451 1.00000
4 -19.3757 1.00000
5 -17.5451 1.00000
6 -17.1598 1.00000
7 -15.7160 1.00000
8 -14.7385 1.00000
9 -13.3680 1.00000
10 -12.2599 1.00000
11 -11.9245 1.00000
12 -11.4326 1.00000
13 -11.3500 1.00000
14 -11.1735 1.00000
15 -10.9414 1.00000
16 -10.7254 1.00000
17 -10.4015 1.00000
18 -10.3536 1.00000
19 -9.5420 1.00000
20 -9.0528 1.00000
21 -8.1973 1.00000
22 -7.8650 1.00000
23 -7.8263 1.00000
24 -7.3628 1.00000
25 -7.2654 1.00000
26 -6.4539 1.00000
27 -5.3918 1.00000
28 -4.6626 0.87075
29 -2.1128 -0.00000
30 -0.7266 -0.00000
31 -0.5906 -0.00000
32 -0.3390 -0.00000
33 -0.2302 -0.00000
34 -0.1117 -0.00000
35 -0.0845 -0.00000
36 0.1333 -0.00000
37 0.1580 -0.00000
38 0.2099 -0.00000
39 0.2613 -0.00000
40 0.3000 -0.00000
41 0.3301 -0.00000
42 0.3553 -0.00000
43 0.4160 -0.00000
44 0.4614 -0.00000
45 0.4703 -0.00000
46 0.5134 -0.00000
47 0.5502 -0.00000
48 0.5608 -0.00000
49 0.5735 -0.00000
50 0.5985 -0.00000
51 0.6248 -0.00000
52 0.6422 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8450 1.00000
2 -25.3891 1.00000
3 -23.5505 1.00000
4 -19.3338 1.00000
5 -17.5162 1.00000
6 -17.1397 1.00000
7 -15.3901 1.00000
8 -14.6670 1.00000
9 -13.2668 1.00000
10 -12.2107 1.00000
11 -11.8584 1.00000
12 -11.3764 1.00000
13 -11.3191 1.00000
14 -11.1368 1.00000
15 -10.9261 1.00000
16 -10.3503 1.00000
17 -10.2587 1.00000
18 -10.0759 1.00000
19 -9.1110 1.00000
20 -8.8633 1.00000
21 -8.0183 1.00000
22 -7.7798 1.00000
23 -7.7378 1.00000
24 -7.3154 1.00000
25 -7.1729 1.00000
26 -4.9871 1.00526
27 -4.4602 0.12400
28 -3.1572 -0.00000
29 -2.0429 -0.00000
30 -0.6197 -0.00000
31 -0.4784 -0.00000
32 -0.2783 -0.00000
33 -0.1427 -0.00000
34 -0.0570 -0.00000
35 0.0883 -0.00000
36 0.1684 -0.00000
37 0.2118 -0.00000
38 0.2795 -0.00000
39 0.2965 -0.00000
40 0.3486 -0.00000
41 0.3877 -0.00000
42 0.4125 -0.00000
43 0.4688 -0.00000
44 0.4856 -0.00000
45 0.5004 -0.00000
46 0.5401 -0.00000
47 0.5880 -0.00000
48 0.5990 -0.00000
49 0.6037 -0.00000
50 0.6335 -0.00000
51 0.6524 -0.00000
52 0.6795 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.181 -4.582 -1.700 -1.553 -1.635 0.665 0.498 0.649
-4.582 2.585 1.192 0.963 1.154 -0.422 -0.254 -0.416
-1.700 1.192 5.104 -0.441 -0.458 -1.623 0.145 0.219
-1.553 0.963 -0.441 2.583 -0.496 0.144 -0.581 0.158
-1.635 1.154 -0.458 -0.496 4.985 0.219 0.159 -1.557
0.665 -0.422 -1.623 0.144 0.219 0.543 -0.039 -0.091
0.498 -0.254 0.145 -0.581 0.159 -0.039 0.155 -0.044
0.649 -0.416 0.219 0.158 -1.557 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.563 -0.355 0.015 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.257 0.054 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.160 0.563 0.132 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.92701 1788.98653 177.37989 195.63505 -327.90116 -328.73699
Hartree 1717.13138 2183.72706 1038.08514 101.14642 -267.50986 -234.00561
E(xc) -214.43634 -213.30664 -214.38362 0.72919 0.02789 -0.35012
Local -3352.91750 -4511.39977 -1809.10566 -289.89599 593.82341 555.61480
n-local -86.04354 -84.30643 -95.25984 -1.77343 -2.93752 -1.65362
augment 13.16829 12.09779 16.50931 0.25311 0.55778 0.38455
Kinetic 848.95439 820.43964 882.44449 -6.05848 3.87116 8.66055
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2721624 -2.8176751 -3.3861389 0.0358742 -0.0683007 -0.0864443
in kB -0.4368820 -0.3762013 -0.4520996 0.0047897 -0.0091192 -0.0115416
external PRESSURE = -0.4217276 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.966E+02 -.600E+02 -.818E+02 0.973E+02 0.606E+02 0.799E+02 -.705E+00 -.641E+00 0.185E+01 0.330E-03 -.465E-04 0.357E-03
-.458E+02 0.299E+02 0.753E+02 0.442E+02 -.315E+02 -.743E+02 0.159E+01 0.163E+01 -.103E+01 0.648E-03 -.103E-02 0.901E-03
-.124E+03 -.128E+03 0.176E+02 0.125E+03 0.129E+03 -.176E+02 -.691E+00 -.570E+00 -.346E-01 0.168E-03 0.136E-03 0.114E-03
0.675E+02 0.169E+03 -.791E+02 -.717E+02 -.175E+03 0.820E+02 0.413E+01 0.512E+01 -.297E+01 -.155E-03 0.253E-03 -.730E-03
-.478E+02 -.114E+03 0.121E+02 0.488E+02 0.118E+03 -.125E+02 -.101E+01 -.427E+01 0.456E+00 -.129E-03 0.678E-03 0.765E-03
0.112E+03 -.163E+03 -.330E+01 -.115E+03 0.170E+03 0.300E+01 0.303E+01 -.642E+01 0.290E+00 -.781E-03 0.177E-03 0.124E-02
-.155E+02 0.277E+02 0.689E+02 0.157E+02 -.305E+02 -.737E+02 -.217E+00 0.278E+01 0.482E+01 0.165E-03 -.109E-03 0.201E-03
-.474E+02 -.340E+02 0.458E+02 0.506E+02 0.361E+02 -.500E+02 -.324E+01 -.205E+01 0.423E+01 0.110E-04 -.151E-05 0.918E-04
-.218E+02 -.479E+02 -.462E+02 0.219E+02 0.508E+02 0.511E+02 -.744E-01 -.294E+01 -.489E+01 -.537E-04 0.538E-05 -.200E-04
-.273E+02 0.745E+02 -.151E+02 0.303E+02 -.793E+02 0.156E+02 -.299E+01 0.484E+01 -.544E+00 0.471E-04 -.395E-04 -.374E-04
0.247E+02 0.776E+01 -.722E+02 -.264E+02 -.608E+01 0.773E+02 0.166E+01 -.167E+01 -.511E+01 -.143E-03 0.154E-03 0.533E-04
0.598E+02 0.393E+02 0.270E+02 -.644E+02 -.403E+02 -.301E+02 0.461E+01 0.995E+00 0.314E+01 -.192E-04 0.950E-05 -.844E-04
-.597E+02 0.566E+01 0.545E+00 0.646E+02 -.694E+01 -.481E+00 -.492E+01 0.128E+01 -.721E-01 0.799E-04 0.188E-04 -.974E-04
0.706E+01 -.380E+02 0.529E+02 -.780E+01 0.405E+02 -.576E+02 0.744E+00 -.256E+01 0.461E+01 0.549E-07 0.170E-03 -.162E-03
0.592E+01 -.461E+02 -.456E+02 -.655E+01 0.494E+02 0.498E+02 0.622E+00 -.327E+01 -.416E+01 -.129E-03 0.145E-03 0.583E-04
0.773E+02 -.139E+02 0.928E+01 -.829E+02 0.135E+02 -.101E+02 0.562E+01 0.478E+00 0.838E+00 -.180E-03 0.494E-05 0.223E-03
0.684E+01 -.522E+02 -.583E+02 -.600E+01 0.550E+02 0.631E+02 -.837E+00 -.273E+01 -.484E+01 -.370E-04 0.626E-04 0.203E-03
-.381E+01 -.572E+02 0.482E+02 0.599E+01 0.602E+02 -.524E+02 -.218E+01 -.302E+01 0.421E+01 0.327E-04 0.145E-03 -.217E-04
-.155E+03 0.118E+03 0.503E+02 0.180E+03 -.126E+03 -.698E+02 -.259E+02 0.755E+01 0.195E+02 -.636E-04 0.954E-03 -.141E-02
0.125E+03 0.167E+03 -.143E+02 -.147E+03 -.203E+03 0.178E+02 0.217E+02 0.361E+02 -.341E+01 0.422E-02 -.240E-02 -.406E-03
0.140E+03 0.557E+02 -.108E+02 -.157E+03 -.841E+02 0.890E+01 0.168E+02 0.284E+02 0.185E+01 0.161E-02 -.367E-03 0.628E-03
-----------------------------------------------------------------------------------------------
-.178E+02 -.591E+02 -.187E+02 -.114E-12 -.142E-13 0.107E-13 0.178E+02 0.591E+02 0.187E+02 0.562E-02 -.108E-02 0.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73567 10.23855 10.70733 0.008896 0.000502 0.004273
6.83101 10.94511 9.36785 -0.006559 0.020074 0.035728
7.55286 12.06512 9.51577 -0.010600 -0.020470 -0.013289
5.02439 7.63976 11.26583 0.015477 0.008423 -0.030976
24.52425 10.15492 9.68840 0.000637 -0.012191 -0.007503
3.58497 11.94473 10.52169 -0.021480 -0.007861 -0.005219
6.87255 10.39918 8.41618 0.014785 -0.004059 -0.018373
8.17385 12.46130 8.70692 -0.001456 0.016157 0.005707
7.56244 12.63030 10.45329 -0.002929 -0.012395 -0.015092
5.60114 6.71094 11.36977 -0.005338 -0.011662 0.002459
4.70646 7.98052 12.26330 -0.001781 0.001318 0.021853
4.13027 7.44889 10.65345 -0.011422 0.001287 0.002131
25.61019 9.87391 9.70359 -0.005642 -0.002333 -0.008312
24.37438 10.69581 8.72662 0.002673 -0.004871 0.003455
24.39934 10.84488 10.55305 -0.007522 0.015617 0.012513
2.50240 11.84972 10.36021 0.012113 0.008721 -0.001451
3.75825 12.47499 11.47169 -0.002670 0.005293 0.012248
4.02211 12.53114 9.69711 0.001027 0.006664 0.000817
5.86391 8.60344 10.62009 0.004884 -0.008512 0.000338
23.81321 9.00027 9.79690 0.004012 -0.000325 -0.004468
4.12988 10.62263 10.56195 0.012894 0.000623 0.003160
-----------------------------------------------------------------------------------
total drift: -0.007258 -0.018947 0.007687
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7453061856 eV
energy without entropy= -111.7264886902 energy(sigma->0) = -111.73903369
d Force = 0.2079687E-03[ 0.154E-03, 0.262E-03] d Energy = 0.2092238E-03-0.126E-05
d Force = 0.1248861E+00[ 0.127E+00, 0.123E+00] d Ewald = 0.1248866E+00-0.417E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000209 1 .order -0.000208 -0.000262 -0.000154
(g-gl).g = 0.751E-03 g.g = 0.976E-03 gl.gl = 0.816E-03
g(Force) = 0.976E-03 g(Stress)= 0.000E+00 ortho = 0.916E-04
gamma = 0.92050
trial = 0.24733
opt step = 0.59769 (harmonic = 0.59769) maximal distance =0.00644379
next E = -111.745414 (d E = -0.00032)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9075000E-04 (-0.1221380E-01)
number of electron 54.0000010 magnetization 1.7416901
augmentation part 2.3913085 magnetization 0.1751543
free energy = -0.111745211226E+03 energy without entropy= -0.111726451163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1221360E-04 (-0.2278535E-03)
number of electron 54.0000010 magnetization 1.7413555
augmentation part 2.3918865 magnetization 0.1806500
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
0.6913
free energy = -0.111745199013E+03 energy without entropy= -0.111725720638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1411110E-03 (-0.1584757E-04)
number of electron 54.0000010 magnetization 1.7415514
augmentation part 2.3906918 magnetization 0.1681656
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6021
0.8704 0.3337
free energy = -0.111745340124E+03 energy without entropy= -0.111727627722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 4) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1594523E-04 (-0.7403503E-05)
number of electron 54.0000010 magnetization 1.7419151
augmentation part 2.3910173 magnetization 0.1702109
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
1.5108 0.6900 0.4921
free energy = -0.111745356069E+03 energy without entropy= -0.111727168873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2418893E-04 (-0.1277373E-04)
number of electron 54.0000010 magnetization 1.7415632
augmentation part 2.3928381 magnetization 0.1920935
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8445
1.8116 0.7453 0.4105 0.4105
free energy = -0.111745380258E+03 energy without entropy= -0.111724554577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6947344E-04 (-0.5817318E-05)
number of electron 54.0000010 magnetization 1.7415887
augmentation part 2.3912243 magnetization 0.1729060
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0411
1.8684 1.8684 0.7043 0.3822 0.3822
free energy = -0.111745310784E+03 energy without entropy= -0.111726822059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7314153E-04 (-0.2995293E-05)
number of electron 54.0000010 magnetization 1.7416160
augmentation part 2.3912708 magnetization 0.1734224
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1815
2.3718 2.3718 0.9093 0.6681 0.3841 0.3841
free energy = -0.111745383926E+03 energy without entropy= -0.111726837869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4188620E-05 (-0.2925085E-05)
number of electron 54.0000010 magnetization 1.7416160
augmentation part 2.3912708 magnetization 0.1734224
free energy = -0.111745379737E+03 energy without entropy= -0.111726543185E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3515 2 -59.1234 3 -59.3972 4 -60.0074 5 -59.2658
6 -60.0956 7 -42.5340 8 -42.5461 9 -42.5596 10 -42.2587
11 -42.3183 12 -42.2303 13 -42.1615 14 -41.4745 15 -41.4889
16 -42.3614 17 -42.3578 18 -42.3424 19 -81.0627 20 -79.6918
21 -81.1022
E-fermi : -4.5622 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 -25.9353 1.00000
2 -25.4770 1.00000
3 -24.4470 1.00000
4 -19.3744 1.00000
5 -17.5438 1.00000
6 -17.1572 1.00000
7 -15.7156 1.00000
8 -14.7417 1.00000
9 -13.3670 1.00000
10 -12.2578 1.00000
11 -11.9252 1.00000
12 -11.4281 1.00000
13 -11.3512 1.00000
14 -11.1681 1.00000
15 -10.9432 1.00000
16 -10.7263 1.00000
17 -10.4009 1.00000
18 -10.3538 1.00000
19 -9.5426 1.00000
20 -9.0552 1.00000
21 -8.1956 1.00000
22 -7.8641 1.00000
23 -7.8276 1.00000
24 -7.3603 1.00000
25 -7.2650 1.00000
26 -6.4532 1.00000
27 -5.3912 1.00000
28 -4.6624 0.87062
29 -2.1170 -0.00000
30 -0.7276 -0.00000
31 -0.5873 -0.00000
32 -0.3381 -0.00000
33 -0.2278 -0.00000
34 -0.1087 -0.00000
35 -0.0800 -0.00000
36 0.1360 -0.00000
37 0.1635 -0.00000
38 0.2159 -0.00000
39 0.2642 -0.00000
40 0.3045 -0.00000
41 0.3329 -0.00000
42 0.3595 -0.00000
43 0.4226 -0.00000
44 0.4668 -0.00000
45 0.4779 -0.00000
46 0.5195 -0.00000
47 0.5590 -0.00000
48 0.5660 -0.00000
49 0.5784 -0.00000
50 0.5994 -0.00000
51 0.6332 -0.00000
52 0.6450 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8438 1.00000
2 -25.3873 1.00000
3 -23.5528 1.00000
4 -19.3325 1.00000
5 -17.5149 1.00000
6 -17.1371 1.00000
7 -15.3896 1.00000
8 -14.6701 1.00000
9 -13.2657 1.00000
10 -12.2086 1.00000
11 -11.8592 1.00000
12 -11.3721 1.00000
13 -11.3198 1.00000
14 -11.1313 1.00000
15 -10.9280 1.00000
16 -10.3500 1.00000
17 -10.2590 1.00000
18 -10.0764 1.00000
19 -9.1116 1.00000
20 -8.8659 1.00000
21 -8.0158 1.00000
22 -7.7785 1.00000
23 -7.7406 1.00000
24 -7.3128 1.00000
25 -7.1723 1.00000
26 -4.9868 1.00527
27 -4.4601 0.12411
28 -3.1572 -0.00000
29 -2.0468 -0.00000
30 -0.6214 -0.00000
31 -0.4776 -0.00000
32 -0.2796 -0.00000
33 -0.1427 -0.00000
34 -0.0576 -0.00000
35 0.0862 -0.00000
36 0.1675 -0.00000
37 0.2063 -0.00000
38 0.2786 -0.00000
39 0.2945 -0.00000
40 0.3453 -0.00000
41 0.3859 -0.00000
42 0.4106 -0.00000
43 0.4642 -0.00000
44 0.4842 -0.00000
45 0.4957 -0.00000
46 0.5344 -0.00000
47 0.5841 -0.00000
48 0.5975 -0.00000
49 0.6011 -0.00000
50 0.6317 -0.00000
51 0.6477 -0.00000
52 0.6776 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.007 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.007 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.185 -4.584 -1.690 -1.557 -1.640 0.662 0.500 0.651
-4.584 2.586 1.186 0.965 1.157 -0.420 -0.255 -0.417
-1.690 1.186 5.097 -0.442 -0.456 -1.620 0.145 0.219
-1.557 0.965 -0.442 2.585 -0.498 0.144 -0.581 0.159
-1.640 1.157 -0.456 -0.498 4.995 0.218 0.160 -1.560
0.662 -0.420 -1.620 0.144 0.218 0.542 -0.039 -0.090
0.500 -0.255 0.145 -0.581 0.160 -0.039 0.155 -0.044
0.651 -0.417 0.219 0.159 -1.560 -0.090 -0.044 0.513
total augmentation occupancy for first ion, spin component: 2
0.563 -0.355 0.015 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.289 0.068 0.257 0.053 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.161 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.161 0.564 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.96772 1789.47787 176.66311 195.14912 -326.93038 -329.62116
Hartree 1716.96014 2184.05683 1037.74356 100.97220 -266.81973 -234.61365
E(xc) -214.43240 -213.29749 -214.38057 0.72689 0.03209 -0.35538
Local -3352.71807 -4512.24309 -1808.12358 -289.28515 592.10394 557.24615
n-local -86.01172 -84.32852 -95.23921 -1.76866 -2.96263 -1.61385
augment 13.16514 12.10428 16.50972 0.25228 0.56843 0.36092
Kinetic 848.87530 820.39506 882.44688 -6.03417 3.92883 8.51727
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2497459 -2.8909219 -3.4359412 0.0125122 -0.0794388 -0.0796890
in kB -0.4338891 -0.3859808 -0.4587489 0.0016706 -0.0106062 -0.0106397
external PRESSURE = -0.4262063 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.966E+02 -.599E+02 -.819E+02 0.973E+02 0.605E+02 0.800E+02 -.702E+00 -.676E+00 0.187E+01 -.903E-03 0.124E-02 0.512E-03
-.461E+02 0.298E+02 0.753E+02 0.445E+02 -.314E+02 -.742E+02 0.160E+01 0.163E+01 -.103E+01 -.135E-02 0.181E-02 -.243E-04
-.124E+03 -.128E+03 0.178E+02 0.124E+03 0.129E+03 -.178E+02 -.695E+00 -.584E+00 -.440E-01 -.810E-03 -.665E-03 0.560E-03
0.676E+02 0.169E+03 -.791E+02 -.717E+02 -.175E+03 0.820E+02 0.412E+01 0.513E+01 -.295E+01 -.781E-04 0.524E-03 0.122E-02
-.476E+02 -.114E+03 0.119E+02 0.486E+02 0.118E+03 -.124E+02 -.999E+00 -.427E+01 0.434E+00 0.124E-03 0.342E-02 0.714E-02
0.112E+03 -.163E+03 -.352E+01 -.115E+03 0.169E+03 0.325E+01 0.307E+01 -.639E+01 0.288E+00 0.184E-02 -.136E-02 -.786E-03
-.156E+02 0.278E+02 0.688E+02 0.159E+02 -.306E+02 -.736E+02 -.227E+00 0.279E+01 0.481E+01 -.235E-03 0.319E-03 0.367E-04
-.475E+02 -.339E+02 0.457E+02 0.507E+02 0.360E+02 -.500E+02 -.325E+01 -.204E+01 0.423E+01 -.123E-03 -.835E-04 0.145E-03
-.217E+02 -.480E+02 -.462E+02 0.218E+02 0.510E+02 0.511E+02 -.621E-01 -.296E+01 -.489E+01 -.912E-04 -.226E-03 0.998E-04
-.273E+02 0.745E+02 -.149E+02 0.303E+02 -.794E+02 0.154E+02 -.299E+01 0.484E+01 -.529E+00 -.138E-03 0.341E-03 0.153E-03
0.245E+02 0.783E+01 -.722E+02 -.261E+02 -.617E+01 0.773E+02 0.164E+01 -.166E+01 -.511E+01 0.811E-04 0.726E-04 -.314E-03
0.599E+02 0.392E+02 0.268E+02 -.645E+02 -.401E+02 -.300E+02 0.462E+01 0.981E+00 0.313E+01 0.186E-03 0.130E-03 0.241E-03
-.597E+02 0.556E+01 0.589E+00 0.646E+02 -.684E+01 -.531E+00 -.492E+01 0.127E+01 -.670E-01 0.433E-03 0.432E-03 0.452E-04
0.710E+01 -.380E+02 0.530E+02 -.785E+01 0.405E+02 -.576E+02 0.746E+00 -.256E+01 0.462E+01 0.355E-03 0.603E-03 0.612E-04
0.599E+01 -.461E+02 -.456E+02 -.663E+01 0.494E+02 0.498E+02 0.628E+00 -.327E+01 -.415E+01 -.346E-03 0.263E-03 0.480E-03
0.773E+02 -.139E+02 0.938E+01 -.830E+02 0.134E+02 -.102E+02 0.564E+01 0.479E+00 0.850E+00 0.808E-03 -.148E-03 0.129E-04
0.695E+01 -.521E+02 -.583E+02 -.613E+01 0.548E+02 0.632E+02 -.825E+00 -.271E+01 -.483E+01 0.217E-03 -.467E-03 -.681E-03
-.388E+01 -.573E+02 0.480E+02 0.605E+01 0.603E+02 -.521E+02 -.219E+01 -.302E+01 0.418E+01 -.118E-03 -.707E-03 0.586E-03
-.154E+03 0.118E+03 0.503E+02 0.180E+03 -.126E+03 -.698E+02 -.259E+02 0.753E+01 0.195E+02 -.464E-03 -.600E-04 0.365E-02
0.125E+03 0.167E+03 -.143E+02 -.147E+03 -.204E+03 0.177E+02 0.217E+02 0.362E+02 -.339E+01 -.119E-01 0.619E-02 0.124E-02
0.140E+03 0.555E+02 -.104E+02 -.157E+03 -.840E+02 0.854E+01 0.168E+02 0.284E+02 0.191E+01 -.356E-02 0.227E-02 0.169E-02
-----------------------------------------------------------------------------------------------
-.178E+02 -.591E+02 -.188E+02 0.114E-12 0.853E-13 0.711E-14 0.178E+02 0.591E+02 0.188E+02 -.161E-01 0.139E-01 0.161E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73584 10.23957 10.70657 0.014709 -0.027595 0.014593
6.83207 10.94427 9.36810 0.014413 0.047447 0.027838
7.55297 12.06570 9.51492 -0.023208 -0.055351 -0.037766
5.02397 7.63984 11.26480 0.018056 0.029745 0.000590
24.52415 10.15419 9.68857 0.002473 -0.004878 0.011977
3.58391 11.94470 10.52316 0.025878 0.033316 0.008630
6.87558 10.39626 8.41758 0.016710 -0.001634 -0.014960
8.17549 12.46019 8.70623 -0.005413 0.015508 0.008910
7.56020 12.63254 10.45070 -0.002061 -0.001569 0.002242
5.60005 6.71033 11.36557 -0.006530 -0.014465 0.001341
4.70912 7.97936 12.26481 0.006606 -0.008568 -0.006560
4.12792 7.45173 10.65481 -0.016342 -0.000534 -0.002924
25.61051 9.87476 9.70264 -0.004773 -0.003023 -0.009601
24.37388 10.69441 8.72677 0.001211 -0.002340 -0.006046
24.39803 10.84445 10.55312 -0.006254 0.012397 0.004332
2.50240 11.84953 10.35977 -0.009520 0.004259 -0.006335
3.75551 12.47373 11.47547 -0.009382 -0.013302 -0.014675
4.02287 12.53473 9.70079 -0.013523 -0.010980 0.019317
5.86348 8.60379 10.61899 0.000893 0.002640 0.003966
23.81493 8.99862 9.79648 0.000596 -0.007058 -0.006967
4.13062 10.62340 10.56112 -0.004537 0.005987 0.002096
-----------------------------------------------------------------------------------
total drift: -0.005360 -0.018582 0.011583
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7453797374 eV
energy without entropy= -111.7265431846 energy(sigma->0) = -111.73910089
d Force = 0.1172817E-03[ 0.168E-04, 0.218E-03] d Energy = 0.7355178E-04 0.437E-04
d Force = 0.1847207E+00[ 0.189E+00, 0.180E+00] d Ewald = 0.1847218E+00-0.116E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5581051E-05 (-0.1004145E-01)
number of electron 54.0000009 magnetization 1.7415855
augmentation part 2.3913763 magnetization 0.1756473
free energy = -0.111745389507E+03 energy without entropy= -0.111726576182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1604812E-04 (-0.1853332E-03)
number of electron 54.0000009 magnetization 1.7412685
augmentation part 2.3918861 magnetization 0.1801284
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
0.7168
free energy = -0.111745373459E+03 energy without entropy= -0.111725981121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1161717E-03 (-0.1103992E-04)
number of electron 54.0000009 magnetization 1.7414634
augmentation part 2.3907473 magnetization 0.1677619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5960
0.8769 0.3151
free energy = -0.111745489631E+03 energy without entropy= -0.111727813828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1616973E-04 (-0.5369985E-05)
number of electron 54.0000009 magnetization 1.7418311
augmentation part 2.3911277 magnetization 0.1706413
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0210
1.9379 0.6760 0.4492
free energy = -0.111745505800E+03 energy without entropy= -0.111727267800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4115084E-04 (-0.7126773E-05)
number of electron 54.0000009 magnetization 1.7414905
augmentation part 2.3929935 magnetization 0.1933595
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9532
2.3217 0.7173 0.3869 0.3869
free energy = -0.111745546951E+03 energy without entropy= -0.111724575493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8549291E-04 (-0.5102697E-05)
number of electron 54.0000009 magnetization 1.7415011
augmentation part 2.3914302 magnetization 0.1747080
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9298
2.3167 0.8694 0.6959 0.3836 0.3836
free energy = -0.111745461458E+03 energy without entropy= -0.111726747008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 7) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9733636E-04 (-0.6797157E-06)
number of electron 54.0000009 magnetization 1.7414893
augmentation part 2.3914655 magnetization 0.1749892
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0370
2.2457 1.6119 0.3827 0.3827 0.9414 0.6576
free energy = -0.111745558795E+03 energy without entropy= -0.111726809696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9989249E-05 (-0.2838684E-06)
number of electron 54.0000009 magnetization 1.7414893
augmentation part 2.3914655 magnetization 0.1749892
free energy = -0.111745568784E+03 energy without entropy= -0.111726748597E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3521 2 -59.1237 3 -59.3968 4 -60.0086 5 -59.2656
6 -60.0978 7 -42.5251 8 -42.5454 9 -42.5547 10 -42.2553
11 -42.3115 12 -42.2267 13 -42.1623 14 -41.4711 15 -41.4882
16 -42.3627 17 -42.3562 18 -42.3426 19 -81.0637 20 -79.6917
21 -81.1028
E-fermi : -4.5621 XC(G=0): -0.2840 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9361 1.00000
2 -25.4778 1.00000
3 -24.4482 1.00000
4 -19.3810 1.00000
5 -17.5437 1.00000
6 -17.1559 1.00000
7 -15.7145 1.00000
8 -14.7391 1.00000
9 -13.3665 1.00000
10 -12.2587 1.00000
11 -11.9258 1.00000
12 -11.4273 1.00000
13 -11.3522 1.00000
14 -11.1663 1.00000
15 -10.9428 1.00000
16 -10.7265 1.00000
17 -10.4026 1.00000
18 -10.3527 1.00000
19 -9.5428 1.00000
20 -9.0531 1.00000
21 -8.1944 1.00000
22 -7.8637 1.00000
23 -7.8299 1.00000
24 -7.3626 1.00000
25 -7.2655 1.00000
26 -6.4524 1.00000
27 -5.3906 1.00000
28 -4.6623 0.87061
29 -2.1131 -0.00000
30 -0.7296 -0.00000
31 -0.5868 -0.00000
32 -0.3394 -0.00000
33 -0.2289 -0.00000
34 -0.1103 -0.00000
35 -0.0803 -0.00000
36 0.1327 -0.00000
37 0.1608 -0.00000
38 0.2134 -0.00000
39 0.2619 -0.00000
40 0.3012 -0.00000
41 0.3312 -0.00000
42 0.3562 -0.00000
43 0.4165 -0.00000
44 0.4639 -0.00000
45 0.4719 -0.00000
46 0.5160 -0.00000
47 0.5524 -0.00000
48 0.5627 -0.00000
49 0.5753 -0.00000
50 0.5977 -0.00000
51 0.6268 -0.00000
52 0.6419 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8446 1.00000
2 -25.3881 1.00000
3 -23.5542 1.00000
4 -19.3390 1.00000
5 -17.5147 1.00000
6 -17.1358 1.00000
7 -15.3885 1.00000
8 -14.6675 1.00000
9 -13.2655 1.00000
10 -12.2096 1.00000
11 -11.8597 1.00000
12 -11.3720 1.00000
13 -11.3199 1.00000
14 -11.1294 1.00000
15 -10.9277 1.00000
16 -10.3513 1.00000
17 -10.2576 1.00000
18 -10.0768 1.00000
19 -9.1118 1.00000
20 -8.8637 1.00000
21 -8.0148 1.00000
22 -7.7791 1.00000
23 -7.7430 1.00000
24 -7.3150 1.00000
25 -7.1727 1.00000
26 -4.9863 1.00530
27 -4.4599 0.12408
28 -3.1573 -0.00000
29 -2.0425 -0.00000
30 -0.6221 -0.00000
31 -0.4758 -0.00000
32 -0.2801 -0.00000
33 -0.1412 -0.00000
34 -0.0569 -0.00000
35 0.0868 -0.00000
36 0.1664 -0.00000
37 0.2100 -0.00000
38 0.2779 -0.00000
39 0.2948 -0.00000
40 0.3431 -0.00000
41 0.3877 -0.00000
42 0.4080 -0.00000
43 0.4665 -0.00000
44 0.4832 -0.00000
45 0.4967 -0.00000
46 0.5351 -0.00000
47 0.5847 -0.00000
48 0.5963 -0.00000
49 0.6009 -0.00000
50 0.6281 -0.00000
51 0.6501 -0.00000
52 0.6764 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.247 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.012 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.012 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.187 -4.585 -1.688 -1.559 -1.640 0.661 0.501 0.652
-4.585 2.587 1.184 0.966 1.158 -0.419 -0.255 -0.417
-1.688 1.184 5.097 -0.441 -0.455 -1.620 0.145 0.218
-1.559 0.966 -0.441 2.585 -0.499 0.144 -0.581 0.159
-1.640 1.158 -0.455 -0.499 4.998 0.218 0.160 -1.561
0.661 -0.419 -1.620 0.144 0.218 0.542 -0.039 -0.090
0.501 -0.255 0.145 -0.581 0.160 -0.039 0.155 -0.044
0.652 -0.417 0.218 0.159 -1.561 -0.090 -0.044 0.513
total augmentation occupancy for first ion, spin component: 2
0.563 -0.355 0.015 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.257 0.053 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.160 0.564 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.89513 1790.32402 175.92630 195.04897 -326.20291 -330.47891
Hartree 1716.85160 2184.43565 1037.50536 100.85144 -266.30069 -235.09345
E(xc) -214.43112 -213.29251 -214.38047 0.72579 0.03363 -0.35727
Local -3352.51069 -4513.39502 -1807.26016 -289.02863 590.86876 558.55601
n-local -85.99896 -84.33282 -95.22511 -1.76351 -2.96059 -1.61309
augment 13.16366 12.10479 16.51029 0.25155 0.56579 0.36048
Kinetic 848.85529 820.34637 882.48703 -6.02545 3.87915 8.56962
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2309475 -2.8653837 -3.4925923 0.0601530 -0.1168608 -0.0565966
in kB -0.4313792 -0.3825711 -0.4663127 0.0080313 -0.0156026 -0.0075565
external PRESSURE = -0.4267543 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.966E+02 -.599E+02 -.819E+02 0.973E+02 0.605E+02 0.800E+02 -.711E+00 -.688E+00 0.188E+01 -.103E-02 0.689E-03 0.462E-03
-.460E+02 0.300E+02 0.752E+02 0.444E+02 -.317E+02 -.741E+02 0.160E+01 0.161E+01 -.106E+01 -.365E-03 -.322E-03 0.416E-03
-.124E+03 -.129E+03 0.180E+02 0.124E+03 0.129E+03 -.179E+02 -.683E+00 -.560E+00 -.296E-01 0.133E-03 0.463E-03 0.213E-03
0.676E+02 0.169E+03 -.791E+02 -.717E+02 -.175E+03 0.821E+02 0.412E+01 0.512E+01 -.295E+01 -.314E-03 0.323E-03 0.189E-03
-.475E+02 -.114E+03 0.117E+02 0.485E+02 0.118E+03 -.122E+02 -.996E+00 -.427E+01 0.423E+00 -.495E-04 0.129E-02 -.382E-04
0.112E+03 -.163E+03 -.374E+01 -.115E+03 0.169E+03 0.348E+01 0.308E+01 -.639E+01 0.281E+00 0.603E-03 -.157E-02 0.421E-03
-.157E+02 0.279E+02 0.687E+02 0.160E+02 -.307E+02 -.735E+02 -.235E+00 0.280E+01 0.479E+01 0.283E-04 -.819E-04 -.528E-05
-.475E+02 -.339E+02 0.457E+02 0.508E+02 0.359E+02 -.499E+02 -.326E+01 -.204E+01 0.422E+01 0.785E-04 0.512E-04 0.608E-05
-.216E+02 -.481E+02 -.461E+02 0.217E+02 0.511E+02 0.510E+02 -.529E-01 -.297E+01 -.488E+01 -.641E-04 0.603E-04 0.981E-04
-.272E+02 0.746E+02 -.147E+02 0.302E+02 -.794E+02 0.152E+02 -.298E+01 0.484E+01 -.514E+00 -.531E-04 0.193E-03 0.504E-05
0.243E+02 0.791E+01 -.722E+02 -.259E+02 -.627E+01 0.773E+02 0.162E+01 -.165E+01 -.510E+01 -.108E-04 0.132E-03 -.176E-03
0.600E+02 0.390E+02 0.267E+02 -.646E+02 -.400E+02 -.298E+02 0.463E+01 0.970E+00 0.311E+01 0.108E-03 0.136E-03 0.988E-04
-.597E+02 0.548E+01 0.644E+00 0.647E+02 -.675E+01 -.588E+00 -.492E+01 0.127E+01 -.596E-01 0.154E-03 0.186E-03 -.546E-04
0.713E+01 -.379E+02 0.530E+02 -.788E+01 0.405E+02 -.576E+02 0.748E+00 -.255E+01 0.462E+01 -.438E-04 0.201E-03 -.144E-03
0.607E+01 -.461E+02 -.456E+02 -.670E+01 0.494E+02 0.497E+02 0.633E+00 -.327E+01 -.415E+01 -.549E-04 0.162E-03 0.862E-05
0.773E+02 -.139E+02 0.947E+01 -.830E+02 0.134E+02 -.103E+02 0.563E+01 0.482E+00 0.860E+00 0.298E-03 -.130E-03 0.134E-03
0.706E+01 -.519E+02 -.584E+02 -.626E+01 0.546E+02 0.632E+02 -.814E+00 -.270E+01 -.483E+01 0.571E-04 -.231E-03 -.152E-03
-.393E+01 -.574E+02 0.478E+02 0.610E+01 0.604E+02 -.520E+02 -.219E+01 -.304E+01 0.416E+01 -.169E-04 -.236E-03 0.245E-03
-.154E+03 0.118E+03 0.504E+02 0.180E+03 -.126E+03 -.699E+02 -.259E+02 0.752E+01 0.195E+02 -.398E-03 0.590E-03 0.633E-03
0.125E+03 0.168E+03 -.142E+02 -.146E+03 -.204E+03 0.176E+02 0.216E+02 0.362E+02 -.336E+01 -.233E-02 0.142E-02 -.255E-03
0.140E+03 0.554E+02 -.102E+02 -.157E+03 -.838E+02 0.819E+01 0.167E+02 0.284E+02 0.197E+01 -.691E-03 0.730E-03 0.634E-03
-----------------------------------------------------------------------------------------------
-.177E+02 -.591E+02 -.189E+02 -.114E-12 0.711E-13 -.409E-13 0.177E+02 0.591E+02 0.189E+02 -.396E-02 0.405E-02 0.274E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73622 10.24004 10.70613 0.009142 -0.032404 0.023352
6.83322 10.94425 9.36876 -0.011932 -0.021411 -0.021974
7.55272 12.06536 9.51359 0.015218 0.011176 -0.015012
5.02388 7.64035 11.26390 0.005457 0.020311 0.017857
24.52411 10.15347 9.68891 0.000095 0.005081 0.007912
3.58338 11.94518 10.52459 0.032021 0.037912 0.013723
6.87851 10.39367 8.41858 0.014639 0.013022 0.012900
8.17685 12.45946 8.70576 -0.010329 0.010240 0.008318
7.55819 12.63449 10.44845 -0.001417 -0.006940 -0.006292
5.59900 6.70958 11.36189 -0.011349 -0.005952 -0.000790
4.71156 7.97821 12.26604 0.013489 -0.012510 -0.025854
4.12561 7.45423 10.65597 -0.006850 0.002238 0.000969
25.61071 9.87545 9.70166 -0.000808 -0.003336 -0.004189
24.37345 10.69315 8.72681 -0.000526 0.001177 -0.005520
24.39678 10.84427 10.55325 -0.002993 0.003324 -0.000851
2.50226 11.84943 10.35928 -0.010155 0.004313 -0.007371
3.75295 12.47241 11.47857 -0.010018 -0.018699 -0.021628
4.02333 12.53773 9.70433 -0.016154 -0.015154 0.022275
5.86312 8.60414 10.61808 0.002982 0.006747 0.002438
23.81645 8.99706 9.79601 -0.002191 -0.010656 -0.002224
4.13120 10.62417 10.56043 -0.008320 0.011521 0.001963
-----------------------------------------------------------------------------------
total drift: -0.007867 -0.019961 0.013732
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7455687839 eV
energy without entropy= -111.7267485974 energy(sigma->0) = -111.73929539
d Force = 0.1640136E-03[ 0.664E-04, 0.262E-03] d Energy = 0.1890465E-03-0.250E-04
d Force =-0.3674023E-01[-0.330E-01,-0.405E-01] d Ewald =-0.3673938E-01-0.843E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000189 1 .order -0.000164 -0.000262 -0.000066
(g-gl).g = 0.949E-03 g.g = 0.777E-03 gl.gl = 0.976E-03
g(Force) = 0.777E-03 g(Stress)= 0.000E+00 ortho = 0.480E-04
gamma = 0.97223
trial = 0.31740
opt step = 0.42546 (harmonic = 0.42546) maximal distance =0.00474543
next E = -111.745555 (d E = -0.00018)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3054519E-05 (-0.1164062E-02)
number of electron 54.0000009 magnetization 1.7414665
augmentation part 2.3914766 magnetization 0.1755948
free energy = -0.111745561849E+03 energy without entropy= -0.111726745250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2748811E-06 (-0.2148978E-04)
number of electron 54.0000009 magnetization 1.7413669
augmentation part 2.3916210 magnetization 0.1767774
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7421
0.7421
free energy = -0.111745562124E+03 energy without entropy= -0.111726592298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1108082E-04 (-0.1204419E-05)
number of electron 54.0000009 magnetization 1.7414332
augmentation part 2.3912669 magnetization 0.1729094
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5930
0.8649 0.3210
free energy = -0.111745573205E+03 energy without entropy= -0.111727132044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 4) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5294703E-05 (-0.6339668E-06)
number of electron 54.0000009 magnetization 1.7414332
augmentation part 2.3912669 magnetization 0.1729094
free energy = -0.111745578500E+03 energy without entropy= -0.111726911276E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3523 2 -59.1233 3 -59.3963 4 -60.0091 5 -59.2656
6 -60.0989 7 -42.5220 8 -42.5456 9 -42.5526 10 -42.2538
11 -42.3089 12 -42.2257 13 -42.1625 14 -41.4704 15 -41.4870
16 -42.3634 17 -42.3563 18 -42.3420 19 -81.0635 20 -79.6919
21 -81.1038
E-fermi : -4.5618 XC(G=0): -0.2845 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9365 1.00000
2 -25.4781 1.00000
3 -24.4488 1.00000
4 -19.3830 1.00000
5 -17.5437 1.00000
6 -17.1555 1.00000
7 -15.7141 1.00000
8 -14.7381 1.00000
9 -13.3663 1.00000
10 -12.2590 1.00000
11 -11.9259 1.00000
12 -11.4270 1.00000
13 -11.3525 1.00000
14 -11.1658 1.00000
15 -10.9427 1.00000
16 -10.7267 1.00000
17 -10.4030 1.00000
18 -10.3523 1.00000
19 -9.5431 1.00000
20 -9.0524 1.00000
21 -8.1940 1.00000
22 -7.8636 1.00000
23 -7.8307 1.00000
24 -7.3633 1.00000
25 -7.2658 1.00000
26 -6.4526 1.00000
27 -5.3904 1.00000
28 -4.6623 0.87141
29 -2.1116 -0.00000
30 -0.7309 -0.00000
31 -0.5883 -0.00000
32 -0.3411 -0.00000
33 -0.2313 -0.00000
34 -0.1125 -0.00000
35 -0.0825 -0.00000
36 0.1341 -0.00000
37 0.1602 -0.00000
38 0.2122 -0.00000
39 0.2606 -0.00000
40 0.2991 -0.00000
41 0.3302 -0.00000
42 0.3530 -0.00000
43 0.4117 -0.00000
44 0.4623 -0.00000
45 0.4664 -0.00000
46 0.5142 -0.00000
47 0.5496 -0.00000
48 0.5620 -0.00000
49 0.5741 -0.00000
50 0.5983 -0.00000
51 0.6271 -0.00000
52 0.6427 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8450 1.00000
2 -25.3884 1.00000
3 -23.5547 1.00000
4 -19.3411 1.00000
5 -17.5147 1.00000
6 -17.1355 1.00000
7 -15.3880 1.00000
8 -14.6664 1.00000
9 -13.2655 1.00000
10 -12.2100 1.00000
11 -11.8598 1.00000
12 -11.3720 1.00000
13 -11.3200 1.00000
14 -11.1288 1.00000
15 -10.9276 1.00000
16 -10.3516 1.00000
17 -10.2572 1.00000
18 -10.0768 1.00000
19 -9.1121 1.00000
20 -8.8629 1.00000
21 -8.0144 1.00000
22 -7.7792 1.00000
23 -7.7438 1.00000
24 -7.3156 1.00000
25 -7.1729 1.00000
26 -4.9862 1.00529
27 -4.4594 0.12330
28 -3.1572 -0.00000
29 -2.0409 -0.00000
30 -0.6210 -0.00000
31 -0.4734 -0.00000
32 -0.2785 -0.00000
33 -0.1384 -0.00000
34 -0.0543 -0.00000
35 0.0888 -0.00000
36 0.1652 -0.00000
37 0.2147 -0.00000
38 0.2790 -0.00000
39 0.2952 -0.00000
40 0.3426 -0.00000
41 0.3907 -0.00000
42 0.4096 -0.00000
43 0.4715 -0.00000
44 0.4859 -0.00000
45 0.4997 -0.00000
46 0.5363 -0.00000
47 0.5845 -0.00000
48 0.5957 -0.00000
49 0.6007 -0.00000
50 0.6274 -0.00000
51 0.6501 -0.00000
52 0.6753 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.247 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.012 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.012 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.188 -4.586 -1.687 -1.560 -1.640 0.660 0.501 0.652
-4.586 2.587 1.184 0.967 1.158 -0.419 -0.255 -0.417
-1.687 1.184 5.097 -0.441 -0.454 -1.620 0.145 0.218
-1.560 0.967 -0.441 2.586 -0.499 0.144 -0.581 0.159
-1.640 1.158 -0.454 -0.499 4.999 0.218 0.160 -1.562
0.660 -0.419 -1.620 0.144 0.218 0.542 -0.039 -0.090
0.501 -0.255 0.145 -0.581 0.160 -0.039 0.155 -0.044
0.652 -0.417 0.218 0.159 -1.562 -0.090 -0.044 0.514
total augmentation occupancy for first ion, spin component: 2
0.563 -0.355 0.015 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.289 0.068 0.257 0.053 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.160 0.565 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.87012 1790.61084 175.67529 195.01441 -325.95581 -330.77075
Hartree 1716.79043 2184.59783 1037.45432 100.80578 -266.11533 -235.26835
E(xc) -214.43101 -213.29107 -214.38097 0.72534 0.03426 -0.35827
Local -3352.40765 -4513.82453 -1807.01164 -288.94081 590.42732 559.02595
n-local -85.98600 -84.32982 -95.21397 -1.76314 -2.96166 -1.60768
augment 13.16114 12.10419 16.50993 0.25202 0.56601 0.35847
Kinetic 848.83244 820.32463 882.50562 -6.01727 3.87508 8.57275
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2263727 -2.8637853 -3.5172736 0.0763366 -0.1301172 -0.0478834
in kB -0.4307684 -0.3823577 -0.4696080 0.0101921 -0.0173726 -0.0063931
external PRESSURE = -0.4275780 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.966E+02 -.598E+02 -.819E+02 0.973E+02 0.605E+02 0.801E+02 -.718E+00 -.696E+00 0.187E+01 -.104E-02 -.823E-03 -.207E-02
-.460E+02 0.301E+02 0.751E+02 0.444E+02 -.317E+02 -.741E+02 0.160E+01 0.160E+01 -.107E+01 -.839E-04 0.137E-02 -.542E-02
-.124E+03 -.129E+03 0.180E+02 0.124E+03 0.129E+03 -.180E+02 -.679E+00 -.552E+00 -.252E-01 0.327E-02 0.410E-02 0.431E-04
0.676E+02 0.169E+03 -.791E+02 -.717E+02 -.175E+03 0.821E+02 0.412E+01 0.512E+01 -.294E+01 -.162E-02 -.470E-02 0.213E-02
-.475E+02 -.114E+03 0.117E+02 0.485E+02 0.118E+03 -.121E+02 -.995E+00 -.427E+01 0.418E+00 -.456E-02 -.847E-02 -.742E-03
0.112E+03 -.163E+03 -.381E+01 -.115E+03 0.169E+03 0.355E+01 0.308E+01 -.639E+01 0.278E+00 -.253E-02 0.258E-02 -.398E-02
-.158E+02 0.279E+02 0.686E+02 0.160E+02 -.307E+02 -.734E+02 -.238E+00 0.280E+01 0.478E+01 -.397E-03 0.365E-03 -.111E-02
-.475E+02 -.339E+02 0.457E+02 0.508E+02 0.359E+02 -.499E+02 -.326E+01 -.204E+01 0.422E+01 0.309E-03 0.668E-03 -.118E-03
-.216E+02 -.482E+02 -.461E+02 0.216E+02 0.511E+02 0.509E+02 -.499E-01 -.297E+01 -.487E+01 0.951E-03 0.389E-03 0.209E-03
-.272E+02 0.746E+02 -.146E+02 0.302E+02 -.794E+02 0.152E+02 -.297E+01 0.484E+01 -.509E+00 -.113E-04 -.423E-03 0.850E-03
0.243E+02 0.794E+01 -.722E+02 -.259E+02 -.631E+01 0.773E+02 0.162E+01 -.164E+01 -.510E+01 -.742E-03 -.782E-03 0.684E-04
0.600E+02 0.390E+02 0.267E+02 -.647E+02 -.400E+02 -.298E+02 0.463E+01 0.966E+00 0.311E+01 -.724E-04 -.107E-02 -.281E-04
-.597E+02 0.545E+01 0.662E+00 0.647E+02 -.672E+01 -.607E+00 -.492E+01 0.126E+01 -.572E-01 -.214E-02 -.536E-03 0.175E-03
0.714E+01 -.379E+02 0.530E+02 -.789E+01 0.405E+02 -.576E+02 0.748E+00 -.255E+01 0.462E+01 -.370E-03 -.113E-02 0.114E-02
0.609E+01 -.461E+02 -.456E+02 -.673E+01 0.494E+02 0.497E+02 0.635E+00 -.327E+01 -.414E+01 -.258E-05 -.160E-02 -.139E-02
0.773E+02 -.139E+02 0.950E+01 -.829E+02 0.134E+02 -.104E+02 0.563E+01 0.483E+00 0.863E+00 -.867E-03 0.216E-03 -.482E-03
0.710E+01 -.519E+02 -.585E+02 -.630E+01 0.546E+02 0.633E+02 -.811E+00 -.270E+01 -.483E+01 -.128E-03 0.104E-02 -.368E-03
-.395E+01 -.575E+02 0.478E+02 0.612E+01 0.605E+02 -.519E+02 -.219E+01 -.304E+01 0.416E+01 -.523E-03 -.609E-04 -.113E-02
-.154E+03 0.118E+03 0.504E+02 0.180E+03 -.126E+03 -.700E+02 -.259E+02 0.752E+01 0.195E+02 0.126E-02 -.927E-02 0.154E-02
0.125E+03 0.168E+03 -.142E+02 -.146E+03 -.204E+03 0.176E+02 0.216E+02 0.362E+02 -.335E+01 -.569E-02 0.820E-02 0.957E-03
0.140E+03 0.554E+02 -.101E+02 -.157E+03 -.837E+02 0.807E+01 0.167E+02 0.284E+02 0.199E+01 -.110E-01 -.282E-02 -.247E-03
-----------------------------------------------------------------------------------------------
-.177E+02 -.591E+02 -.189E+02 -.142E-12 -.284E-13 -.444E-13 0.177E+02 0.591E+02 0.189E+02 -.260E-01 -.128E-01 -.997E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73635 10.24020 10.70598 0.008233 -0.032850 0.028498
6.83362 10.94425 9.36898 -0.020919 -0.045008 -0.039088
7.55264 12.06525 9.51314 0.027451 0.032448 -0.007835
5.02385 7.64053 11.26359 0.001721 0.017570 0.023812
24.52410 10.15322 9.68903 -0.001224 0.010541 0.007367
3.58320 11.94534 10.52507 0.034724 0.038804 0.015375
6.87951 10.39278 8.41892 0.014037 0.018249 0.022192
8.17731 12.45921 8.70560 -0.011973 0.008351 0.008112
7.55751 12.63515 10.44769 -0.001160 -0.008752 -0.009106
5.59864 6.70932 11.36064 -0.012836 -0.003132 -0.001518
4.71239 7.97781 12.26646 0.015807 -0.013691 -0.032282
4.12483 7.45507 10.65636 -0.003599 0.003152 0.002163
25.61078 9.87569 9.70132 0.000829 -0.004139 -0.002853
24.37330 10.69272 8.72683 -0.000812 0.002021 -0.006020
24.39636 10.84421 10.55329 -0.001838 0.000653 -0.002531
2.50222 11.84939 10.35911 -0.010275 0.004344 -0.007668
3.75208 12.47196 11.47963 -0.010028 -0.020637 -0.023975
4.02349 12.53875 9.70553 -0.016987 -0.016479 0.023130
5.86300 8.60426 10.61777 0.003691 0.007941 0.001724
23.81696 8.99653 9.79585 -0.003920 -0.012958 -0.000717
4.13140 10.62443 10.56019 -0.010922 0.013571 0.001221
-----------------------------------------------------------------------------------
total drift: -0.010113 -0.020381 0.014873
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7455784996 eV
energy without entropy= -111.7269112763 energy(sigma->0) = -111.73935609
d Force = 0.1105776E-04[-0.502E-06, 0.226E-04] d Energy = 0.9715672E-05 0.134E-05
d Force =-0.1079989E-01[-0.104E-01,-0.112E-01] d Ewald =-0.1079986E-01-0.338E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2819348E-04 (-0.1086555E-01)
number of electron 54.0000008 magnetization 1.7414809
augmentation part 2.3914693 magnetization 0.1759023
free energy = -0.111745601398E+03 energy without entropy= -0.111726738459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1468084E-04 (-0.2127691E-03)
number of electron 54.0000008 magnetization 1.7412311
augmentation part 2.3918063 magnetization 0.1794122
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
0.7032
free energy = -0.111745586718E+03 energy without entropy= -0.111726286128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1439165E-03 (-0.1805288E-04)
number of electron 54.0000008 magnetization 1.7414184
augmentation part 2.3907679 magnetization 0.1676062
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5027
0.7411 0.2643
free energy = -0.111745730634E+03 energy without entropy= -0.111728025700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1557923E-04 (-0.6476658E-05)
number of electron 54.0000008 magnetization 1.7416360
augmentation part 2.3912050 magnetization 0.1713678
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
0.7691 0.7691 0.4624
free energy = -0.111745715055E+03 energy without entropy= -0.111727383177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1944114E-04 (-0.1330337E-04)
number of electron 54.0000008 magnetization 1.7413123
augmentation part 2.3922166 magnetization 0.1838285
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7302
0.8496 0.8496 0.6108 0.6108
free energy = -0.111745734496E+03 energy without entropy= -0.111725884731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2678255E-04 (-0.6067498E-05)
number of electron 54.0000008 magnetization 1.7414186
augmentation part 2.3907239 magnetization 0.1661152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
2.3288 2.3288 0.7090 0.3821 0.3821
free energy = -0.111745707713E+03 energy without entropy= -0.111728060082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1260627E-03 (-0.1988150E-04)
number of electron 54.0000008 magnetization 1.7415683
augmentation part 2.3910788 magnetization 0.1702292
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1372
2.2340 2.2340 0.8986 0.6793 0.3886 0.3886
free energy = -0.111745581651E+03 energy without entropy= -0.111727449101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1095083E-03 (-0.8817503E-05)
number of electron 54.0000008 magnetization 1.7415255
augmentation part 2.3916548 magnetization 0.1774810
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
2.2535 1.8237 1.8237 0.8538 0.6629 0.3874 0.3874
free energy = -0.111745691159E+03 energy without entropy= -0.111726641037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3022516E-04 (-0.2551395E-04)
number of electron 54.0000008 magnetization 1.7415055
augmentation part 2.3915339 magnetization 0.1758316
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
2.0470 2.0470 2.3058 0.3877 0.3877 0.7519 0.7519 0.6605
free energy = -0.111745721384E+03 energy without entropy= -0.111726860843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3635374E-04 (-0.6005382E-05)
number of electron 54.0000008 magnetization 1.7415032
augmentation part 2.3914668 magnetization 0.1749339
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
2.3459 2.3459 2.3587 0.8192 0.8192 0.3877 0.3877 0.7398 0.6568
free energy = -0.111745757738E+03 energy without entropy= -0.111727009687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 11) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2507090E-04 (-0.9389428E-05)
number of electron 54.0000008 magnetization 1.7415102
augmentation part 2.3914627 magnetization 0.1749815
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
2.3982 2.3982 2.3804 0.9865 0.9865 0.3877 0.3877 0.6655 0.6655 0.6586
free energy = -0.111745732667E+03 energy without entropy= -0.111726977760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5386338E-04 (-0.5297828E-06)
number of electron 54.0000008 magnetization 1.7415159
augmentation part 2.3914892 magnetization 0.1754127
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
2.3928 2.3928 2.3873 1.0916 1.0916 0.3877 0.3877 0.8151 0.8151 0.6217
0.6217
free energy = -0.111745786530E+03 energy without entropy= -0.111726986674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4547925E-05 (-0.5623612E-07)
number of electron 54.0000008 magnetization 1.7415159
augmentation part 2.3914892 magnetization 0.1754127
free energy = -0.111745791078E+03 energy without entropy= -0.111726959331E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3518 2 -59.1217 3 -59.3946 4 -60.0107 5 -59.2666
6 -60.0972 7 -42.5216 8 -42.5493 9 -42.5503 10 -42.2500
11 -42.3118 12 -42.2199 13 -42.1636 14 -41.4771 15 -41.4802
16 -42.3557 17 -42.3621 18 -42.3481 19 -81.0666 20 -79.6930
21 -81.1013
E-fermi : -4.5628 XC(G=0): -0.2842 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9364 1.00000
2 -25.4785 1.00000
3 -24.4484 1.00000
4 -19.3811 1.00000
5 -17.5439 1.00000
6 -17.1557 1.00000
7 -15.7147 1.00000
8 -14.7388 1.00000
9 -13.3667 1.00000
10 -12.2607 1.00000
11 -11.9248 1.00000
12 -11.4282 1.00000
13 -11.3504 1.00000
14 -11.1672 1.00000
15 -10.9393 1.00000
16 -10.7269 1.00000
17 -10.4002 1.00000
18 -10.3520 1.00000
19 -9.5435 1.00000
20 -9.0528 1.00000
21 -8.1962 1.00000
22 -7.8634 1.00000
23 -7.8305 1.00000
24 -7.3617 1.00000
25 -7.2654 1.00000
26 -6.4536 1.00000
27 -5.3917 1.00000
28 -4.6630 0.87061
29 -2.1114 -0.00000
30 -0.7306 -0.00000
31 -0.5866 -0.00000
32 -0.3394 -0.00000
33 -0.2291 -0.00000
34 -0.1101 -0.00000
35 -0.0809 -0.00000
36 0.1344 -0.00000
37 0.1621 -0.00000
38 0.2138 -0.00000
39 0.2622 -0.00000
40 0.3005 -0.00000
41 0.3353 -0.00000
42 0.3570 -0.00000
43 0.4180 -0.00000
44 0.4686 -0.00000
45 0.4724 -0.00000
46 0.5224 -0.00000
47 0.5585 -0.00000
48 0.5654 -0.00000
49 0.5808 -0.00000
50 0.6015 -0.00000
51 0.6283 -0.00000
52 0.6454 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8450 1.00000
2 -25.3886 1.00000
3 -23.5541 1.00000
4 -19.3392 1.00000
5 -17.5149 1.00000
6 -17.1356 1.00000
7 -15.3886 1.00000
8 -14.6671 1.00000
9 -13.2659 1.00000
10 -12.2117 1.00000
11 -11.8589 1.00000
12 -11.3730 1.00000
13 -11.3181 1.00000
14 -11.1302 1.00000
15 -10.9241 1.00000
16 -10.3486 1.00000
17 -10.2567 1.00000
18 -10.0773 1.00000
19 -9.1125 1.00000
20 -8.8630 1.00000
21 -8.0169 1.00000
22 -7.7792 1.00000
23 -7.7431 1.00000
24 -7.3135 1.00000
25 -7.1731 1.00000
26 -4.9872 1.00528
27 -4.4607 0.12411
28 -3.1583 -0.00000
29 -2.0403 -0.00000
30 -0.6221 -0.00000
31 -0.4773 -0.00000
32 -0.2809 -0.00000
33 -0.1426 -0.00000
34 -0.0579 -0.00000
35 0.0835 -0.00000
36 0.1643 -0.00000
37 0.2074 -0.00000
38 0.2739 -0.00000
39 0.2900 -0.00000
40 0.3426 -0.00000
41 0.3838 -0.00000
42 0.4026 -0.00000
43 0.4666 -0.00000
44 0.4803 -0.00000
45 0.4949 -0.00000
46 0.5340 -0.00000
47 0.5819 -0.00000
48 0.5906 -0.00000
49 0.5948 -0.00000
50 0.6270 -0.00000
51 0.6438 -0.00000
52 0.6728 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.247 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.012 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.012 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.190 -4.587 -1.693 -1.563 -1.635 0.663 0.502 0.650
-4.587 2.587 1.187 0.968 1.155 -0.421 -0.256 -0.416
-1.693 1.187 5.103 -0.440 -0.454 -1.622 0.144 0.218
-1.563 0.968 -0.440 2.586 -0.499 0.143 -0.582 0.159
-1.635 1.155 -0.454 -0.499 4.994 0.218 0.160 -1.560
0.663 -0.421 -1.622 0.143 0.218 0.542 -0.039 -0.090
0.502 -0.256 0.144 -0.582 0.160 -0.039 0.155 -0.044
0.650 -0.416 0.218 0.159 -1.560 -0.090 -0.044 0.513
total augmentation occupancy for first ion, spin component: 2
0.563 -0.355 0.015 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.257 0.053 -0.002 -0.009 -0.002
0.015 0.068 0.158 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.160 0.564 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1069.21241 1791.45021 175.39775 194.69176 -325.11099 -331.74871
Hartree 1716.53477 2184.95632 1037.22434 100.63543 -265.54957 -235.85259
E(xc) -214.43115 -213.28826 -214.38164 0.72377 0.03711 -0.36267
Local -3351.55400 -4514.98657 -1806.46689 -288.44061 588.99541 560.63559
n-local -85.99804 -84.33595 -95.22232 -1.75435 -2.97655 -1.56861
augment 13.16327 12.10678 16.50947 0.24952 0.57205 0.34070
Kinetic 848.85234 820.30395 882.52046 -6.02285 3.91097 8.48274
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2762534 -2.8493686 -3.4746926 0.0826717 -0.1215762 -0.0735578
in kB -0.4374282 -0.3804328 -0.4639228 0.0110379 -0.0162322 -0.0098210
external PRESSURE = -0.4272613 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.599E+02 -.820E+02 0.973E+02 0.606E+02 0.802E+02 -.731E+00 -.661E+00 0.188E+01 0.599E-03 -.166E-03 0.989E-03
-.461E+02 0.301E+02 0.750E+02 0.445E+02 -.317E+02 -.740E+02 0.161E+01 0.160E+01 -.107E+01 0.753E-04 -.951E-03 0.143E-02
-.124E+03 -.129E+03 0.182E+02 0.124E+03 0.129E+03 -.182E+02 -.687E+00 -.548E+00 -.129E-01 -.333E-03 -.679E-03 0.306E-03
0.676E+02 0.169E+03 -.791E+02 -.718E+02 -.175E+03 0.821E+02 0.412E+01 0.511E+01 -.295E+01 0.706E-03 0.111E-02 -.270E-04
-.473E+02 -.114E+03 0.115E+02 0.483E+02 0.119E+03 -.119E+02 -.990E+00 -.427E+01 0.389E+00 0.773E-03 0.260E-02 -.389E-03
0.112E+03 -.163E+03 -.406E+01 -.115E+03 0.169E+03 0.380E+01 0.306E+01 -.640E+01 0.260E+00 0.884E-03 -.252E-04 0.121E-02
-.159E+02 0.280E+02 0.686E+02 0.162E+02 -.308E+02 -.733E+02 -.250E+00 0.281E+01 0.478E+01 0.111E-03 -.561E-04 0.364E-03
-.476E+02 -.339E+02 0.457E+02 0.509E+02 0.359E+02 -.499E+02 -.327E+01 -.204E+01 0.422E+01 -.327E-04 -.100E-03 0.105E-03
-.215E+02 -.483E+02 -.460E+02 0.215E+02 0.512E+02 0.509E+02 -.379E-01 -.298E+01 -.487E+01 -.144E-03 -.155E-03 0.661E-04
-.271E+02 0.746E+02 -.145E+02 0.301E+02 -.795E+02 0.149E+02 -.296E+01 0.484E+01 -.492E+00 0.919E-04 0.208E-03 0.144E-04
0.241E+02 0.802E+01 -.723E+02 -.257E+02 -.640E+01 0.774E+02 0.161E+01 -.163E+01 -.512E+01 0.133E-03 0.218E-03 -.920E-04
0.601E+02 0.389E+02 0.265E+02 -.647E+02 -.398E+02 -.296E+02 0.463E+01 0.955E+00 0.309E+01 0.196E-03 0.125E-03 0.734E-04
-.597E+02 0.537E+01 0.721E+00 0.647E+02 -.664E+01 -.672E+00 -.492E+01 0.126E+01 -.496E-01 0.412E-03 0.218E-03 -.354E-04
0.717E+01 -.379E+02 0.530E+02 -.793E+01 0.405E+02 -.576E+02 0.749E+00 -.254E+01 0.462E+01 -.284E-05 0.385E-03 -.301E-03
0.617E+01 -.461E+02 -.455E+02 -.681E+01 0.494E+02 0.497E+02 0.641E+00 -.327E+01 -.414E+01 0.513E-05 0.458E-03 0.238E-03
0.773E+02 -.138E+02 0.960E+01 -.829E+02 0.133E+02 -.105E+02 0.562E+01 0.489E+00 0.873E+00 0.141E-03 0.336E-04 0.216E-03
0.723E+01 -.517E+02 -.586E+02 -.644E+01 0.544E+02 0.635E+02 -.798E+00 -.269E+01 -.485E+01 0.184E-03 -.991E-04 0.385E-04
-.400E+01 -.576E+02 0.476E+02 0.619E+01 0.606E+02 -.518E+02 -.220E+01 -.306E+01 0.416E+01 0.123E-03 -.177E-04 0.241E-03
-.154E+03 0.118E+03 0.505E+02 0.180E+03 -.126E+03 -.701E+02 -.259E+02 0.753E+01 0.196E+02 0.528E-03 0.185E-02 0.728E-03
0.124E+03 0.168E+03 -.141E+02 -.146E+03 -.204E+03 0.174E+02 0.216E+02 0.362E+02 -.331E+01 0.576E-03 -.659E-03 -.161E-03
0.140E+03 0.552E+02 -.975E+01 -.156E+03 -.836E+02 0.767E+01 0.167E+02 0.284E+02 0.208E+01 0.247E-02 0.162E-03 0.168E-02
-----------------------------------------------------------------------------------------------
-.176E+02 -.591E+02 -.190E+02 -.568E-13 0.000E+00 -.542E-13 0.176E+02 0.591E+02 0.191E+02 0.750E-02 0.446E-02 0.670E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73686 10.24018 10.70597 -0.004260 -0.012699 0.022997
6.83447 10.94355 9.36905 -0.008911 -0.033429 -0.039388
7.55280 12.06540 9.51167 0.011264 0.025484 0.012040
5.02378 7.64133 11.26304 -0.008092 -0.011218 0.008717
24.52403 10.15265 9.68948 -0.003908 0.008677 0.006508
3.58319 11.94642 10.52676 -0.002413 0.006301 0.004175
6.88269 10.39043 8.42028 0.011984 0.013033 0.017872
8.17851 12.45859 8.70525 -0.005019 0.010887 -0.006408
7.55545 12.63700 10.44527 0.000249 -0.008891 -0.009877
5.59738 6.70851 11.35688 -0.018712 0.009575 -0.002744
4.71511 7.97644 12.26721 0.015526 -0.007563 -0.026011
4.12242 7.45766 10.65756 0.012610 0.008386 0.011810
25.61100 9.87634 9.70028 0.001197 -0.003346 -0.001042
24.37286 10.69146 8.72678 -0.001613 0.000811 -0.002659
24.39506 10.84403 10.55338 -0.001129 -0.003875 -0.006708
2.50192 11.84935 10.35850 0.010792 0.009434 -0.004096
3.74933 12.47031 11.48241 -0.004216 -0.010231 -0.005192
4.02370 12.54155 9.70948 -0.007107 -0.006014 0.009954
5.86268 8.60474 10.61687 0.003867 -0.004519 0.004527
23.81845 8.99476 9.79535 -0.000965 -0.005373 -0.000433
4.13182 10.62542 10.55951 -0.001143 0.014571 0.005957
-----------------------------------------------------------------------------------
total drift: -0.010054 -0.018415 0.010599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7457910783 eV
energy without entropy= -111.7269593310 energy(sigma->0) = -111.73951383
d Force = 0.2041982E-03[ 0.136E-03, 0.272E-03] d Energy = 0.2125787E-03-0.838E-05
d Force = 0.9588985E-01[ 0.100E+00, 0.918E-01] d Ewald = 0.9588983E-01 0.154E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000213 1 .order -0.000204 -0.000272 -0.000136
(g-gl).g = 0.794E-03 g.g = 0.868E-03 gl.gl = 0.777E-03
g(Force) = 0.868E-03 g(Stress)= 0.000E+00 ortho =-0.465E-05
gamma = 1.02090
trial = 0.31553
opt step = 0.63124 (harmonic = 0.63124) maximal distance =0.00789217
next E = -111.745851 (d E = -0.00027)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1062548E-03 (-0.1091227E-01)
number of electron 54.0000006 magnetization 1.7418755
augmentation part 2.3910101 magnetization 0.1708935
free energy = -0.111745680276E+03 energy without entropy= -0.111727477895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2786110E-04 (-0.2301696E-03)
number of electron 54.0000006 magnetization 1.7414716
augmentation part 2.3926639 magnetization 0.1884414
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3797
0.3797
free energy = -0.111745652415E+03 energy without entropy= -0.111725082483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1254419E-03 (-0.2036018E-04)
number of electron 54.0000006 magnetization 1.7413955
augmentation part 2.3914584 magnetization 0.1764661
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5547
0.7099 0.3994
free energy = -0.111745777856E+03 energy without entropy= -0.111726982335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5209960E-04 (-0.1447966E-04)
number of electron 54.0000006 magnetization 1.7417501
augmentation part 2.3906091 magnetization 0.1646714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5680
0.6987 0.5027 0.5027
free energy = -0.111745829956E+03 energy without entropy= -0.111728379647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5648932E-04 (-0.7507525E-05)
number of electron 54.0000006 magnetization 1.7415851
augmentation part 2.3921784 magnetization 0.1835808
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5874
0.7848 0.7848 0.3900 0.3900
free energy = -0.111745773467E+03 energy without entropy= -0.111725963003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2843765E-04 (-0.5609342E-05)
number of electron 54.0000006 magnetization 1.7415703
augmentation part 2.3914050 magnetization 0.1747761
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
2.3271 2.3271 0.7028 0.3861 0.3861
free energy = -0.111745801904E+03 energy without entropy= -0.111727082093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1364055E-03 (-0.3038032E-04)
number of electron 54.0000006 magnetization 1.7416936
augmentation part 2.3911804 magnetization 0.1714593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1791
2.3750 2.3750 0.3863 0.3863 0.8695 0.6825
free energy = -0.111745665499E+03 energy without entropy= -0.111727392333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7003237E-04 (-0.8831825E-05)
number of electron 54.0000006 magnetization 1.7416379
augmentation part 2.3915447 magnetization 0.1763831
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
2.2122 1.8976 1.8976 0.8399 0.6573 0.3863 0.3863
free energy = -0.111745735531E+03 energy without entropy= -0.111726814732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4451063E-04 (-0.3508742E-04)
number of electron 54.0000006 magnetization 1.7416317
augmentation part 2.3914044 magnetization 0.1750153
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
2.0414 2.0414 2.2605 0.3863 0.3863 0.8016 0.8016 0.6509
free energy = -0.111745780042E+03 energy without entropy= -0.111727033701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5125751E-04 (-0.6518492E-05)
number of electron 54.0000006 magnetization 1.7416346
augmentation part 2.3913976 magnetization 0.1746480
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
2.3072 2.3072 2.3316 0.3863 0.3863 0.8473 0.8473 0.6525 0.7171
free energy = -0.111745831299E+03 energy without entropy= -0.111727124732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1703789E-04 (-0.7784489E-05)
number of electron 54.0000006 magnetization 1.7416503
augmentation part 2.3914224 magnetization 0.1749417
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
2.3764 2.3764 2.3771 1.0320 1.0320 0.3863 0.3863 0.6750 0.6494 0.6494
free energy = -0.111745814261E+03 energy without entropy= -0.111727072991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4621562E-04 (-0.4625088E-06)
number of electron 54.0000006 magnetization 1.7416538
augmentation part 2.3914748 magnetization 0.1756488
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
2.3922 2.3922 2.4057 1.2285 1.2285 0.3863 0.3863 0.8615 0.7413 0.6391
0.5871
free energy = -0.111745860477E+03 energy without entropy= -0.111727037191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4823930E-05 (-0.1255030E-06)
number of electron 54.0000006 magnetization 1.7416538
augmentation part 2.3914748 magnetization 0.1756488
free energy = -0.111745865301E+03 energy without entropy= -0.111727044571E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3513 2 -59.1201 3 -59.3929 4 -60.0123 5 -59.2674
6 -60.0957 7 -42.5209 8 -42.5534 9 -42.5474 10 -42.2459
11 -42.3145 12 -42.2142 13 -42.1643 14 -41.4828 15 -41.4740
16 -42.3479 17 -42.3684 18 -42.3534 19 -81.0697 20 -79.6939
21 -81.0987
E-fermi : -4.5635 XC(G=0): -0.2843 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9364 1.00000
2 -25.4788 1.00000
3 -24.4478 1.00000
4 -19.3792 1.00000
5 -17.5440 1.00000
6 -17.1557 1.00000
7 -15.7151 1.00000
8 -14.7392 1.00000
9 -13.3670 1.00000
10 -12.2624 1.00000
11 -11.9237 1.00000
12 -11.4292 1.00000
13 -11.3483 1.00000
14 -11.1686 1.00000
15 -10.9357 1.00000
16 -10.7270 1.00000
17 -10.3973 1.00000
18 -10.3515 1.00000
19 -9.5439 1.00000
20 -9.0531 1.00000
21 -8.1983 1.00000
22 -7.8631 1.00000
23 -7.8302 1.00000
24 -7.3601 1.00000
25 -7.2648 1.00000
26 -6.4547 1.00000
27 -5.3928 1.00000
28 -4.6637 0.87073
29 -2.1111 -0.00000
30 -0.7304 -0.00000
31 -0.5870 -0.00000
32 -0.3386 -0.00000
33 -0.2294 -0.00000
34 -0.1101 -0.00000
35 -0.0815 -0.00000
36 0.1376 -0.00000
37 0.1643 -0.00000
38 0.2157 -0.00000
39 0.2642 -0.00000
40 0.3017 -0.00000
41 0.3418 -0.00000
42 0.3582 -0.00000
43 0.4196 -0.00000
44 0.4715 -0.00000
45 0.4733 -0.00000
46 0.5262 -0.00000
47 0.5632 -0.00000
48 0.5696 -0.00000
49 0.5843 -0.00000
50 0.6054 -0.00000
51 0.6298 -0.00000
52 0.6518 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8451 1.00000
2 -25.3887 1.00000
3 -23.5532 1.00000
4 -19.3373 1.00000
5 -17.5150 1.00000
6 -17.1357 1.00000
7 -15.3890 1.00000
8 -14.6676 1.00000
9 -13.2663 1.00000
10 -12.2133 1.00000
11 -11.8578 1.00000
12 -11.3740 1.00000
13 -11.3160 1.00000
14 -11.1316 1.00000
15 -10.9204 1.00000
16 -10.3456 1.00000
17 -10.2562 1.00000
18 -10.0775 1.00000
19 -9.1128 1.00000
20 -8.8629 1.00000
21 -8.0194 1.00000
22 -7.7792 1.00000
23 -7.7422 1.00000
24 -7.3113 1.00000
25 -7.1731 1.00000
26 -4.9882 1.00526
27 -4.4613 0.12401
28 -3.1592 -0.00000
29 -2.0396 -0.00000
30 -0.6215 -0.00000
31 -0.4780 -0.00000
32 -0.2805 -0.00000
33 -0.1431 -0.00000
34 -0.0584 -0.00000
35 0.0814 -0.00000
36 0.1620 -0.00000
37 0.2057 -0.00000
38 0.2690 -0.00000
39 0.2869 -0.00000
40 0.3403 -0.00000
41 0.3819 -0.00000
42 0.4000 -0.00000
43 0.4663 -0.00000
44 0.4767 -0.00000
45 0.4916 -0.00000
46 0.5311 -0.00000
47 0.5783 -0.00000
48 0.5845 -0.00000
49 0.5911 -0.00000
50 0.6242 -0.00000
51 0.6391 -0.00000
52 0.6684 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.004
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.247 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.192 -4.588 -1.699 -1.565 -1.631 0.665 0.503 0.648
-4.588 2.588 1.191 0.970 1.152 -0.422 -0.257 -0.415
-1.699 1.191 5.110 -0.438 -0.453 -1.625 0.143 0.218
-1.565 0.970 -0.438 2.586 -0.499 0.143 -0.582 0.159
-1.631 1.152 -0.453 -0.499 4.990 0.217 0.160 -1.558
0.665 -0.422 -1.625 0.143 0.217 0.543 -0.039 -0.090
0.503 -0.257 0.143 -0.582 0.160 -0.039 0.155 -0.044
0.648 -0.415 0.218 0.159 -1.558 -0.090 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.563 -0.355 0.015 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.257 0.053 -0.002 -0.009 -0.002
0.015 0.068 0.158 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.160 0.565 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1068.55377 1792.28276 175.11966 194.36731 -324.26796 -332.72664
Hartree 1716.24835 2185.34665 1037.02680 100.46044 -264.98114 -236.44135
E(xc) -214.43134 -213.28554 -214.38272 0.72211 0.03978 -0.36702
Local -3350.66250 -4516.17995 -1805.97240 -287.93981 587.55727 562.25010
n-local -85.99999 -84.33531 -95.22134 -1.74722 -2.99240 -1.52866
augment 13.16318 12.10802 16.50773 0.24786 0.57783 0.32334
Kinetic 848.85505 820.27318 882.53613 -6.02214 3.94689 8.39542
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3293243 -2.8460431 -3.4420012 0.0885492 -0.1197375 -0.0948035
in kB -0.4445140 -0.3799888 -0.4595580 0.0118226 -0.0159867 -0.0126577
external PRESSURE = -0.4280203 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.600E+02 -.821E+02 0.972E+02 0.607E+02 0.803E+02 -.750E+00 -.631E+00 0.189E+01 0.700E-03 -.478E-03 0.822E-03
-.461E+02 0.301E+02 0.749E+02 0.445E+02 -.317E+02 -.739E+02 0.163E+01 0.160E+01 -.107E+01 0.107E-03 -.928E-03 0.121E-02
-.124E+03 -.129E+03 0.183E+02 0.124E+03 0.129E+03 -.183E+02 -.695E+00 -.546E+00 0.205E-02 -.269E-03 -.644E-03 0.260E-03
0.677E+02 0.169E+03 -.791E+02 -.718E+02 -.175E+03 0.821E+02 0.412E+01 0.510E+01 -.296E+01 0.894E-03 0.107E-02 -.167E-03
-.471E+02 -.114E+03 0.113E+02 0.481E+02 0.119E+03 -.116E+02 -.986E+00 -.428E+01 0.362E+00 0.558E-03 0.206E-02 -.353E-03
0.112E+03 -.163E+03 -.430E+01 -.115E+03 0.169E+03 0.405E+01 0.304E+01 -.641E+01 0.243E+00 0.665E-03 0.147E-03 0.105E-02
-.160E+02 0.281E+02 0.685E+02 0.163E+02 -.309E+02 -.733E+02 -.263E+00 0.282E+01 0.478E+01 0.106E-03 -.709E-04 0.327E-03
-.477E+02 -.338E+02 0.457E+02 0.510E+02 0.359E+02 -.499E+02 -.328E+01 -.204E+01 0.422E+01 -.113E-04 -.868E-04 0.802E-04
-.213E+02 -.484E+02 -.459E+02 0.214E+02 0.513E+02 0.508E+02 -.261E-01 -.299E+01 -.486E+01 -.114E-03 -.123E-03 0.708E-04
-.270E+02 0.747E+02 -.143E+02 0.300E+02 -.795E+02 0.147E+02 -.295E+01 0.484E+01 -.474E+00 0.117E-03 0.154E-03 0.228E-05
0.239E+02 0.811E+01 -.724E+02 -.255E+02 -.649E+01 0.775E+02 0.159E+01 -.162E+01 -.513E+01 0.128E-03 0.177E-03 -.365E-04
0.602E+02 0.388E+02 0.264E+02 -.648E+02 -.397E+02 -.294E+02 0.463E+01 0.944E+00 0.307E+01 0.164E-03 0.910E-04 0.457E-04
-.598E+02 0.529E+01 0.780E+00 0.647E+02 -.655E+01 -.737E+00 -.493E+01 0.125E+01 -.420E-01 0.299E-03 0.180E-03 -.283E-04
0.721E+01 -.379E+02 0.530E+02 -.796E+01 0.404E+02 -.576E+02 0.750E+00 -.254E+01 0.462E+01 -.209E-04 0.295E-03 -.232E-03
0.625E+01 -.461E+02 -.455E+02 -.689E+01 0.494E+02 0.496E+02 0.647E+00 -.327E+01 -.414E+01 -.378E-05 0.355E-03 0.172E-03
0.772E+02 -.137E+02 0.970E+01 -.828E+02 0.133E+02 -.106E+02 0.561E+01 0.494E+00 0.882E+00 0.114E-03 0.337E-04 0.187E-03
0.736E+01 -.516E+02 -.588E+02 -.657E+01 0.543E+02 0.636E+02 -.786E+00 -.269E+01 -.487E+01 0.150E-03 -.732E-04 0.537E-04
-.406E+01 -.577E+02 0.475E+02 0.626E+01 0.608E+02 -.517E+02 -.220E+01 -.307E+01 0.416E+01 0.103E-03 -.177E-05 0.212E-03
-.154E+03 0.118E+03 0.507E+02 0.180E+03 -.126E+03 -.703E+02 -.258E+02 0.754E+01 0.196E+02 0.709E-03 0.125E-02 0.518E-03
0.124E+03 0.168E+03 -.140E+02 -.146E+03 -.204E+03 0.173E+02 0.215E+02 0.363E+02 -.327E+01 0.513E-03 -.547E-03 -.197E-03
0.140E+03 0.551E+02 -.943E+01 -.156E+03 -.834E+02 0.728E+01 0.167E+02 0.284E+02 0.216E+01 0.206E-02 0.481E-04 0.145E-02
-----------------------------------------------------------------------------------------------
-.175E+02 -.592E+02 -.192E+02 -.568E-13 -.568E-13 0.231E-13 0.175E+02 0.591E+02 0.192E+02 0.697E-02 0.291E-02 0.544E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73737 10.24016 10.70596 -0.016968 0.008270 0.019465
6.83532 10.94284 9.36912 0.004324 -0.022800 -0.040802
7.55296 12.06555 9.51020 -0.005424 0.016586 0.034339
5.02371 7.64212 11.26249 -0.018472 -0.039213 -0.006486
24.52397 10.15208 9.68994 -0.007175 0.005906 0.006491
3.58317 11.94750 10.52844 -0.040541 -0.025323 -0.005927
6.88588 10.38807 8.42163 0.010171 0.008442 0.013473
8.17971 12.45797 8.70489 0.002039 0.013499 -0.021211
7.55340 12.63884 10.44285 0.001652 -0.008938 -0.011083
5.59611 6.70770 11.35312 -0.024497 0.022607 -0.004275
4.71783 7.97506 12.26797 0.015416 -0.001203 -0.020239
4.12002 7.46024 10.65877 0.029073 0.013891 0.021135
25.61122 9.87698 9.69923 0.002041 -0.002926 0.000495
24.37241 10.69021 8.72673 -0.002248 -0.000078 -0.000054
24.39376 10.84386 10.55347 -0.000215 -0.008146 -0.010770
2.50162 11.84931 10.35789 0.032071 0.014903 -0.000606
3.74658 12.46866 11.48519 0.001694 0.000020 0.013115
4.02392 12.54434 9.71343 0.002899 0.004777 -0.003327
5.86237 8.60522 10.61598 0.003848 -0.017413 0.006514
23.81993 8.99298 9.79486 0.001419 0.000529 0.000179
4.13224 10.62641 10.55882 0.008894 0.016611 0.009574
-----------------------------------------------------------------------------------
total drift: -0.012981 -0.020789 0.012818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7458653010 eV
energy without entropy= -111.7270445710 energy(sigma->0) = -111.73959172
d Force = 0.7111290E-04[ 0.599E-05, 0.136E-03] d Energy = 0.7422274E-04-0.311E-05
d Force = 0.1042097E+00[ 0.108E+00, 0.100E+00] d Ewald = 0.1042098E+00-0.322E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2723177E-04 (-0.1128015E-01)
number of electron 54.0000004 magnetization 1.7422757
augmentation part 2.3909953 magnetization 0.1677542
free energy = -0.111745887709E+03 energy without entropy= -0.111728084485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.8375770E-04 (-0.2537644E-03)
number of electron 54.0000004 magnetization 1.7418047
augmentation part 2.3932873 magnetization 0.1934951
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3223
0.3223
free energy = -0.111745803951E+03 energy without entropy= -0.111724535138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1204421E-03 (-0.2680497E-04)
number of electron 54.0000004 magnetization 1.7416184
augmentation part 2.3918882 magnetization 0.1799426
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5418
0.6462 0.4374
free energy = -0.111745924393E+03 energy without entropy= -0.111726654389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9480347E-04 (-0.2018499E-04)
number of electron 54.0000004 magnetization 1.7419923
augmentation part 2.3904538 magnetization 0.1612443
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5221
0.6832 0.4415 0.4415
free energy = -0.111746019197E+03 energy without entropy= -0.111728995771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8108200E-04 (-0.7618957E-05)
number of electron 54.0000004 magnetization 1.7418965
augmentation part 2.3920927 magnetization 0.1808350
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5521
0.7176 0.7176 0.3865 0.3865
free energy = -0.111745938115E+03 energy without entropy= -0.111726456127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5925946E-04 (-0.5149097E-05)
number of electron 54.0000004 magnetization 1.7418519
augmentation part 2.3916494 magnetization 0.1760199
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
2.3297 2.3297 0.6948 0.3867 0.3867
free energy = -0.111745997374E+03 energy without entropy= -0.111727119149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1726119E-03 (-0.3832044E-04)
number of electron 54.0000004 magnetization 1.7420181
augmentation part 2.3912141 magnetization 0.1711316
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1603
2.2740 2.2740 0.9586 0.3870 0.3870 0.6810
free energy = -0.111745824762E+03 energy without entropy= -0.111727608060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1128285E-03 (-0.1042718E-04)
number of electron 54.0000004 magnetization 1.7419756
augmentation part 2.3916833 magnetization 0.1766307
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
1.9207 1.9207 2.2446 0.3865 0.3865 0.8340 0.6538
free energy = -0.111745937591E+03 energy without entropy= -0.111726984323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2802253E-04 (-0.3649717E-04)
number of electron 54.0000004 magnetization 1.7419718
augmentation part 2.3915978 magnetization 0.1756469
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1771
2.0677 2.0677 2.2743 0.3866 0.3866 0.7964 0.7964 0.6408
free energy = -0.111745965613E+03 energy without entropy= -0.111727154560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 10) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5874301E-04 (-0.7007252E-05)
number of electron 54.0000004 magnetization 1.7419838
augmentation part 2.3915582 magnetization 0.1750712
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1750
2.2639 2.2639 2.3123 0.3866 0.3866 0.8033 0.8033 0.6542 0.7008
free energy = -0.111746024356E+03 energy without entropy= -0.111727277492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 11) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.7690237E-05 (-0.6362300E-05)
number of electron 54.0000004 magnetization 1.7419838
augmentation part 2.3915582 magnetization 0.1750712
free energy = -0.111746016666E+03 energy without entropy= -0.111727260201E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3502 2 -59.1175 3 -59.3905 4 -60.0097 5 -59.2691
6 -60.0942 7 -42.5287 8 -42.5482 9 -42.5536 10 -42.2501
11 -42.3176 12 -42.2181 13 -42.1645 14 -41.4905 15 -41.4709
16 -42.3529 17 -42.3683 18 -42.3529 19 -81.0688 20 -79.6956
21 -81.0974
E-fermi : -4.5647 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 -25.9348 1.00000
2 -25.4776 1.00000
3 -24.4482 1.00000
4 -19.3729 1.00000
5 -17.5456 1.00000
6 -17.1576 1.00000
7 -15.7168 1.00000
8 -14.7402 1.00000
9 -13.3680 1.00000
10 -12.2621 1.00000
11 -11.9211 1.00000
12 -11.4287 1.00000
13 -11.3482 1.00000
14 -11.1690 1.00000
15 -10.9379 1.00000
16 -10.7277 1.00000
17 -10.3944 1.00000
18 -10.3532 1.00000
19 -9.5451 1.00000
20 -9.0533 1.00000
21 -8.1997 1.00000
22 -7.8636 1.00000
23 -7.8273 1.00000
24 -7.3559 1.00000
25 -7.2630 1.00000
26 -6.4565 1.00000
27 -5.3949 1.00000
28 -4.6651 0.87123
29 -2.1109 -0.00000
30 -0.7291 -0.00000
31 -0.5857 -0.00000
32 -0.3354 -0.00000
33 -0.2264 -0.00000
34 -0.1077 -0.00000
35 -0.0800 -0.00000
36 0.1429 -0.00000
37 0.1697 -0.00000
38 0.2200 -0.00000
39 0.2710 -0.00000
40 0.3066 -0.00000
41 0.3475 -0.00000
42 0.3647 -0.00000
43 0.4243 -0.00000
44 0.4790 -0.00000
45 0.4832 -0.00000
46 0.5336 -0.00000
47 0.5725 -0.00000
48 0.5789 -0.00000
49 0.5919 -0.00000
50 0.6122 -0.00000
51 0.6365 -0.00000
52 0.6593 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8435 1.00000
2 -25.3874 1.00000
3 -23.5532 1.00000
4 -19.3308 1.00000
5 -17.5167 1.00000
6 -17.1376 1.00000
7 -15.3906 1.00000
8 -14.6687 1.00000
9 -13.2671 1.00000
10 -12.2130 1.00000
11 -11.8552 1.00000
12 -11.3727 1.00000
13 -11.3167 1.00000
14 -11.1321 1.00000
15 -10.9226 1.00000
16 -10.3430 1.00000
17 -10.2580 1.00000
18 -10.0779 1.00000
19 -9.1139 1.00000
20 -8.8627 1.00000
21 -8.0205 1.00000
22 -7.7787 1.00000
23 -7.7397 1.00000
24 -7.3064 1.00000
25 -7.1718 1.00000
26 -4.9901 1.00519
27 -4.4623 0.12358
28 -3.1611 -0.00000
29 -2.0393 -0.00000
30 -0.6227 -0.00000
31 -0.4806 -0.00000
32 -0.2819 -0.00000
33 -0.1462 -0.00000
34 -0.0599 -0.00000
35 0.0774 -0.00000
36 0.1596 -0.00000
37 0.1990 -0.00000
38 0.2663 -0.00000
39 0.2826 -0.00000
40 0.3384 -0.00000
41 0.3771 -0.00000
42 0.3944 -0.00000
43 0.4625 -0.00000
44 0.4739 -0.00000
45 0.4876 -0.00000
46 0.5256 -0.00000
47 0.5738 -0.00000
48 0.5811 -0.00000
49 0.5870 -0.00000
50 0.6219 -0.00000
51 0.6333 -0.00000
52 0.6659 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.003 0.019 -0.004
27.538 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.002 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.002 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.189 -4.586 -1.699 -1.566 -1.633 0.665 0.504 0.649
-4.586 2.587 1.191 0.971 1.154 -0.422 -0.257 -0.416
-1.699 1.191 5.109 -0.435 -0.456 -1.625 0.142 0.219
-1.566 0.971 -0.435 2.585 -0.497 0.142 -0.581 0.158
-1.633 1.154 -0.456 -0.497 4.988 0.218 0.159 -1.557
0.665 -0.422 -1.625 0.142 0.218 0.543 -0.038 -0.090
0.504 -0.257 0.142 -0.581 0.159 -0.038 0.155 -0.044
0.649 -0.416 0.219 0.158 -1.557 -0.090 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.563 -0.355 0.015 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.257 0.053 -0.002 -0.009 -0.002
0.015 0.068 0.158 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.160 0.565 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1067.96809 1792.93832 174.88286 193.59921 -323.08382 -333.41500
Hartree 1715.90183 2185.73302 1036.85345 100.19284 -264.33606 -237.00959
E(xc) -214.43733 -213.28782 -214.38962 0.71961 0.04288 -0.37150
Local -3349.73038 -4517.22097 -1805.53701 -286.98037 585.75279 563.63669
n-local -86.01460 -84.36371 -95.23240 -1.74715 -3.00575 -1.47947
augment 13.16170 12.11158 16.50576 0.24830 0.58383 0.30204
Kinetic 848.87777 820.28799 882.58309 -5.97982 3.96838 8.25518
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3287735 -2.8574389 -3.3897272 0.0526164 -0.0777646 -0.0816600
in kB -0.4444405 -0.3815103 -0.4525787 0.0070251 -0.0103827 -0.0109028
external PRESSURE = -0.4261765 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.601E+02 -.823E+02 0.973E+02 0.607E+02 0.804E+02 -.751E+00 -.618E+00 0.188E+01 -.551E-03 -.804E-03 0.598E-03
-.462E+02 0.300E+02 0.748E+02 0.446E+02 -.316E+02 -.738E+02 0.164E+01 0.162E+01 -.105E+01 0.157E-02 -.215E-02 -.105E-02
-.123E+03 -.129E+03 0.184E+02 0.124E+03 0.129E+03 -.184E+02 -.698E+00 -.557E+00 -.155E-01 0.103E-02 0.114E-02 -.627E-03
0.677E+02 0.169E+03 -.791E+02 -.718E+02 -.175E+03 0.820E+02 0.412E+01 0.510E+01 -.296E+01 -.110E-02 -.120E-02 0.495E-03
-.469E+02 -.114E+03 0.111E+02 0.479E+02 0.119E+03 -.114E+02 -.977E+00 -.429E+01 0.328E+00 -.148E-02 -.194E-02 0.470E-03
0.112E+03 -.163E+03 -.452E+01 -.115E+03 0.169E+03 0.428E+01 0.306E+01 -.641E+01 0.233E+00 -.155E-02 0.365E-03 0.180E-02
-.162E+02 0.282E+02 0.685E+02 0.165E+02 -.311E+02 -.733E+02 -.276E+00 0.283E+01 0.479E+01 0.311E-03 -.292E-03 -.380E-04
-.477E+02 -.338E+02 0.456E+02 0.510E+02 0.358E+02 -.499E+02 -.329E+01 -.203E+01 0.421E+01 0.182E-03 0.134E-03 -.959E-04
-.212E+02 -.485E+02 -.459E+02 0.212E+02 0.515E+02 0.508E+02 -.154E-01 -.300E+01 -.487E+01 0.875E-04 0.359E-03 0.125E-03
-.270E+02 0.748E+02 -.141E+02 0.299E+02 -.796E+02 0.145E+02 -.295E+01 0.486E+01 -.459E+00 -.219E-03 0.929E-04 0.116E-03
0.237E+02 0.817E+01 -.725E+02 -.253E+02 -.655E+01 0.776E+02 0.158E+01 -.162E+01 -.514E+01 -.170E-03 -.215E-03 -.172E-03
0.603E+02 0.386E+02 0.263E+02 -.650E+02 -.396E+02 -.293E+02 0.465E+01 0.932E+00 0.307E+01 0.142E-03 -.163E-03 0.245E-03
-.597E+02 0.522E+01 0.843E+00 0.647E+02 -.647E+01 -.807E+00 -.493E+01 0.125E+01 -.340E-01 -.408E-03 -.220E-03 -.489E-04
0.724E+01 -.379E+02 0.530E+02 -.799E+01 0.404E+02 -.576E+02 0.750E+00 -.253E+01 0.461E+01 -.131E-03 -.215E-03 0.152E-03
0.632E+01 -.461E+02 -.455E+02 -.698E+01 0.494E+02 0.496E+02 0.653E+00 -.328E+01 -.414E+01 -.225E-03 -.237E-03 -.133E-03
0.772E+02 -.137E+02 0.982E+01 -.828E+02 0.132E+02 -.107E+02 0.561E+01 0.497E+00 0.896E+00 -.152E-03 0.457E-04 0.332E-03
0.747E+01 -.515E+02 -.589E+02 -.669E+01 0.542E+02 0.638E+02 -.777E+00 -.267E+01 -.488E+01 -.251E-03 0.303E-04 0.721E-04
-.413E+01 -.579E+02 0.473E+02 0.634E+01 0.609E+02 -.515E+02 -.221E+01 -.308E+01 0.415E+01 -.280E-03 0.142E-03 0.163E-03
-.154E+03 0.119E+03 0.507E+02 0.180E+03 -.126E+03 -.704E+02 -.258E+02 0.754E+01 0.196E+02 -.134E-02 -.195E-02 -.427E-03
0.124E+03 0.168E+03 -.139E+02 -.145E+03 -.204E+03 0.172E+02 0.215E+02 0.363E+02 -.323E+01 0.740E-02 -.398E-02 -.491E-03
0.139E+03 0.549E+02 -.914E+01 -.156E+03 -.833E+02 0.692E+01 0.166E+02 0.283E+02 0.224E+01 -.164E-02 0.146E-02 0.497E-03
-----------------------------------------------------------------------------------------------
-.175E+02 -.592E+02 -.192E+02 0.853E-13 -.284E-13 0.355E-13 0.175E+02 0.592E+02 0.193E+02 0.122E-02 -.960E-02 0.199E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73757 10.24029 10.70630 -0.011658 0.015284 0.003949
6.83626 10.94172 9.36844 0.023059 0.032987 0.011507
7.55302 12.06601 9.50935 -0.022802 -0.030964 -0.003866
5.02330 7.64220 11.26181 -0.008232 -0.024826 -0.010345
24.52378 10.15161 9.69051 -0.003344 -0.003491 -0.002776
3.58242 11.94813 10.53002 -0.018552 -0.023756 -0.004303
6.88927 10.38585 8.42324 0.011218 -0.010933 -0.020294
8.18096 12.45760 8.70415 -0.003705 0.010062 -0.014595
7.55136 12.64054 10.44021 0.000922 0.004023 0.012830
5.59439 6.70729 11.34926 -0.016221 0.008105 -0.003895
4.72085 7.97365 12.26836 0.011174 0.002876 -0.008125
4.11814 7.46309 10.66037 0.017741 0.011471 0.012107
25.61148 9.87758 9.69819 -0.001774 -0.000971 0.001358
24.37192 10.68895 8.72668 -0.002523 -0.001730 0.003721
24.39245 10.84353 10.55337 -0.001338 -0.005132 -0.006005
2.50191 11.84954 10.35727 0.012284 0.012077 -0.003092
3.74385 12.46700 11.48824 0.001112 0.002558 0.015858
4.02418 12.54724 9.71734 0.004074 0.006825 -0.005562
5.86212 8.60538 10.61520 -0.000750 -0.021063 0.009331
23.82145 8.99120 9.79436 0.001721 0.006410 0.000921
4.13283 10.62771 10.55831 0.007593 0.010189 0.011276
-----------------------------------------------------------------------------------
total drift: -0.015816 -0.022347 0.014312
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7460166661 eV
energy without entropy= -111.7272602011 energy(sigma->0) = -111.73976451
d Force = 0.1966441E-03[ 0.999E-04, 0.293E-03] d Energy = 0.1513651E-03 0.453E-04
d Force = 0.1668906E+00[ 0.171E+00, 0.163E+00] d Ewald = 0.1668892E+00 0.142E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000151 1 .order -0.000197 -0.000293 -0.000100
(g-gl).g = 0.728E-03 g.g = 0.759E-03 gl.gl = 0.868E-03
g(Force) = 0.759E-03 g(Stress)= 0.000E+00 ortho = 0.190E-04
gamma = 0.83871
trial = 0.37867
opt step = 0.57414 (harmonic = 0.57414) maximal distance =0.00592828
next E = -111.746088 (d E = -0.00022)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1027602E-04 (-0.3008749E-02)
number of electron 54.0000002 magnetization 1.7423195
augmentation part 2.3913571 magnetization 0.1716335
free energy = -0.111746034632E+03 energy without entropy= -0.111727734718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1302309E-04 (-0.6676511E-04)
number of electron 54.0000002 magnetization 1.7420816
augmentation part 2.3924962 magnetization 0.1845818
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3241
0.3241
free energy = -0.111746021609E+03 energy without entropy= -0.111725968509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2485817E-04 (-0.6778230E-05)
number of electron 54.0000002 magnetization 1.7419853
augmentation part 2.3917815 magnetization 0.1776681
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5639
0.7061 0.4216
free energy = -0.111746046467E+03 energy without entropy= -0.111727029520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2820326E-04 (-0.5153331E-05)
number of electron 54.0000002 magnetization 1.7422133
augmentation part 2.3909911 magnetization 0.1673331
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5558
0.7537 0.4568 0.4568
free energy = -0.111746074671E+03 energy without entropy= -0.111728296516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2288831E-04 (-0.2492003E-05)
number of electron 54.0000002 magnetization 1.7421601
augmentation part 2.3919811 magnetization 0.1791250
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6177
0.8536 0.8536 0.3818 0.3818
free energy = -0.111746051782E+03 energy without entropy= -0.111726801696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1963977E-04 (-0.1829484E-05)
number of electron 54.0000002 magnetization 1.7421508
augmentation part 2.3917054 magnetization 0.1760977
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
2.2674 2.2674 0.6965 0.3858 0.3858
free energy = -0.111746071422E+03 energy without entropy= -0.111727203027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3475876E-04 (-0.6661329E-05)
number of electron 54.0000002 magnetization 1.7422400
augmentation part 2.3914349 magnetization 0.1732736
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
2.2567 2.2567 0.9427 0.3859 0.3859 0.6772
free energy = -0.111746036663E+03 energy without entropy= -0.111727542791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2840056E-04 (-0.2219280E-05)
number of electron 54.0000002 magnetization 1.7422093
augmentation part 2.3916856 magnetization 0.1761021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
2.2692 1.8734 1.8734 0.8250 0.3854 0.3854 0.6483
free energy = -0.111746065064E+03 energy without entropy= -0.111727196407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5129488E-05 (-0.6918839E-05)
number of electron 54.0000002 magnetization 1.7422093
augmentation part 2.3916856 magnetization 0.1761021
free energy = -0.111746070194E+03 energy without entropy= -0.111727277978E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3496 2 -59.1159 3 -59.3891 4 -60.0086 5 -59.2699
6 -60.0933 7 -42.5326 8 -42.5453 9 -42.5566 10 -42.2524
11 -42.3193 12 -42.2202 13 -42.1642 14 -41.4967 15 -41.4675
16 -42.3555 17 -42.3681 18 -42.3525 19 -81.0674 20 -79.6966
21 -81.0976
E-fermi : -4.5654 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 -25.9341 1.00000
2 -25.4770 1.00000
3 -24.4484 1.00000
4 -19.3694 1.00000
5 -17.5464 1.00000
6 -17.1586 1.00000
7 -15.7176 1.00000
8 -14.7405 1.00000
9 -13.3685 1.00000
10 -12.2619 1.00000
11 -11.9196 1.00000
12 -11.4284 1.00000
13 -11.3481 1.00000
14 -11.1692 1.00000
15 -10.9391 1.00000
16 -10.7279 1.00000
17 -10.3928 1.00000
18 -10.3542 1.00000
19 -9.5457 1.00000
20 -9.0533 1.00000
21 -8.2003 1.00000
22 -7.8637 1.00000
23 -7.8257 1.00000
24 -7.3535 1.00000
25 -7.2621 1.00000
26 -6.4572 1.00000
27 -5.3962 1.00000
28 -4.6657 0.87113
29 -2.1108 -0.00000
30 -0.7289 -0.00000
31 -0.5868 -0.00000
32 -0.3350 -0.00000
33 -0.2273 -0.00000
34 -0.1081 -0.00000
35 -0.0815 -0.00000
36 0.1454 -0.00000
37 0.1704 -0.00000
38 0.2194 -0.00000
39 0.2718 -0.00000
40 0.3065 -0.00000
41 0.3496 -0.00000
42 0.3632 -0.00000
43 0.4256 -0.00000
44 0.4780 -0.00000
45 0.4843 -0.00000
46 0.5332 -0.00000
47 0.5734 -0.00000
48 0.5798 -0.00000
49 0.5902 -0.00000
50 0.6137 -0.00000
51 0.6386 -0.00000
52 0.6623 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8426 1.00000
2 -25.3868 1.00000
3 -23.5533 1.00000
4 -19.3273 1.00000
5 -17.5175 1.00000
6 -17.1385 1.00000
7 -15.3915 1.00000
8 -14.6691 1.00000
9 -13.2675 1.00000
10 -12.2127 1.00000
11 -11.8537 1.00000
12 -11.3719 1.00000
13 -11.3171 1.00000
14 -11.1322 1.00000
15 -10.9238 1.00000
16 -10.3415 1.00000
17 -10.2589 1.00000
18 -10.0781 1.00000
19 -9.1146 1.00000
20 -8.8625 1.00000
21 -8.0210 1.00000
22 -7.7783 1.00000
23 -7.7384 1.00000
24 -7.3037 1.00000
25 -7.1712 1.00000
26 -4.9911 1.00516
27 -4.4631 0.12371
28 -3.1621 -0.00000
29 -2.0390 -0.00000
30 -0.6217 -0.00000
31 -0.4805 -0.00000
32 -0.2798 -0.00000
33 -0.1465 -0.00000
34 -0.0603 -0.00000
35 0.0765 -0.00000
36 0.1584 -0.00000
37 0.1995 -0.00000
38 0.2641 -0.00000
39 0.2830 -0.00000
40 0.3363 -0.00000
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46 0.5240 -0.00000
47 0.5738 -0.00000
48 0.5790 -0.00000
49 0.5889 -0.00000
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51 0.6322 -0.00000
52 0.6631 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.003 0.019 -0.004
27.538 38.436 -0.002 0.015 -0.003 -0.005 0.027 -0.006
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0.011 0.015 0.003 4.377 0.002 0.005 8.167 0.005
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0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
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total augmentation occupancy for first ion, spin component: 1
9.187 -4.585 -1.700 -1.567 -1.635 0.665 0.504 0.649
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-1.700 1.191 5.109 -0.433 -0.457 -1.624 0.142 0.219
-1.567 0.971 -0.433 2.585 -0.496 0.141 -0.581 0.158
-1.635 1.155 -0.457 -0.496 4.986 0.219 0.159 -1.557
0.665 -0.422 -1.624 0.141 0.219 0.543 -0.038 -0.091
0.504 -0.257 0.142 -0.581 0.159 -0.038 0.155 -0.044
0.649 -0.416 0.219 0.158 -1.557 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.563 -0.355 0.015 -0.048 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.257 0.053 -0.002 -0.009 -0.003
0.015 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.048 0.257 0.160 0.565 0.132 -0.006 -0.051 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1067.66586 1793.27415 174.75979 193.20175 -322.47299 -333.77037
Hartree 1715.73455 2185.91822 1036.74561 100.05201 -263.99162 -237.31672
E(xc) -214.44009 -213.28872 -214.39294 0.71826 0.04478 -0.37428
Local -3349.26596 -4517.74364 -1805.28042 -286.47504 584.79630 564.39230
n-local -86.02541 -84.38192 -95.23910 -1.74457 -3.01776 -1.44728
augment 13.16205 12.11434 16.50431 0.24771 0.58902 0.28708
Kinetic 848.89710 820.30205 882.59688 -5.96472 3.99979 8.14906
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3277557 -2.8613620 -3.3617134 0.0354065 -0.0524669 -0.0801947
in kB -0.4443046 -0.3820341 -0.4488384 0.0047273 -0.0070051 -0.0107072
external PRESSURE = -0.4250590 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.601E+02 -.823E+02 0.973E+02 0.607E+02 0.805E+02 -.751E+00 -.608E+00 0.188E+01 0.770E-03 -.129E-02 0.895E-03
-.463E+02 0.300E+02 0.748E+02 0.447E+02 -.316E+02 -.737E+02 0.165E+01 0.163E+01 -.103E+01 0.699E-03 -.258E-02 0.625E-04
-.123E+03 -.128E+03 0.185E+02 0.124E+03 0.129E+03 -.185E+02 -.700E+00 -.563E+00 -.241E-01 0.340E-03 -.573E-04 -.240E-03
0.677E+02 0.169E+03 -.790E+02 -.718E+02 -.174E+03 0.820E+02 0.412E+01 0.510E+01 -.296E+01 0.498E-03 0.754E-03 -.662E-03
-.468E+02 -.114E+03 0.110E+02 0.477E+02 0.119E+03 -.113E+02 -.972E+00 -.429E+01 0.308E+00 0.393E-03 0.935E-03 0.317E-02
0.112E+03 -.163E+03 -.463E+01 -.115E+03 0.169E+03 0.440E+01 0.307E+01 -.641E+01 0.228E+00 -.103E-02 0.128E-02 0.204E-02
-.163E+02 0.283E+02 0.685E+02 0.166E+02 -.312E+02 -.733E+02 -.284E+00 0.284E+01 0.479E+01 0.188E-03 -.233E-03 0.277E-03
-.477E+02 -.337E+02 0.456E+02 0.510E+02 0.358E+02 -.499E+02 -.329E+01 -.203E+01 0.421E+01 0.791E-04 -.381E-06 -.418E-04
-.212E+02 -.485E+02 -.459E+02 0.212E+02 0.516E+02 0.508E+02 -.987E-02 -.301E+01 -.487E+01 -.298E-04 0.117E-03 0.186E-03
-.269E+02 0.748E+02 -.140E+02 0.299E+02 -.797E+02 0.144E+02 -.295E+01 0.486E+01 -.451E+00 -.121E-03 0.395E-03 -.492E-04
0.236E+02 0.820E+01 -.725E+02 -.252E+02 -.658E+01 0.777E+02 0.157E+01 -.161E+01 -.515E+01 0.853E-04 0.129E-04 -.354E-03
0.604E+02 0.386E+02 0.262E+02 -.650E+02 -.395E+02 -.293E+02 0.466E+01 0.925E+00 0.306E+01 0.415E-03 0.646E-04 0.188E-03
-.597E+02 0.518E+01 0.875E+00 0.647E+02 -.643E+01 -.843E+00 -.493E+01 0.125E+01 -.300E-01 0.110E-03 -.885E-06 0.359E-04
0.725E+01 -.378E+02 0.530E+02 -.800E+01 0.404E+02 -.576E+02 0.750E+00 -.253E+01 0.461E+01 0.982E-04 0.291E-03 -.949E-04
0.636E+01 -.462E+02 -.455E+02 -.702E+01 0.494E+02 0.496E+02 0.657E+00 -.328E+01 -.414E+01 -.133E-03 0.994E-04 0.173E-03
0.772E+02 -.137E+02 0.988E+01 -.829E+02 0.132E+02 -.108E+02 0.562E+01 0.499E+00 0.903E+00 0.988E-04 0.168E-03 0.387E-03
0.753E+01 -.514E+02 -.589E+02 -.676E+01 0.541E+02 0.638E+02 -.772E+00 -.267E+01 -.488E+01 -.134E-03 -.629E-04 -.464E-04
-.416E+01 -.579E+02 0.473E+02 0.638E+01 0.610E+02 -.514E+02 -.221E+01 -.309E+01 0.414E+01 -.203E-03 0.682E-04 0.371E-03
-.154E+03 0.119E+03 0.508E+02 0.180E+03 -.126E+03 -.704E+02 -.258E+02 0.754E+01 0.196E+02 -.606E-03 -.987E-03 -.204E-04
0.124E+03 0.168E+03 -.139E+02 -.145E+03 -.204E+03 0.171E+02 0.214E+02 0.363E+02 -.320E+01 0.583E-02 -.346E-02 0.451E-03
0.139E+03 0.549E+02 -.900E+01 -.156E+03 -.832E+02 0.673E+01 0.166E+02 0.283E+02 0.228E+01 0.128E-02 0.198E-02 0.154E-02
-----------------------------------------------------------------------------------------------
-.174E+02 -.592E+02 -.193E+02 0.284E-13 0.142E-13 -.444E-14 0.174E+02 0.592E+02 0.193E+02 0.863E-02 -.250E-02 0.826E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73768 10.24036 10.70648 -0.009584 0.018467 -0.005008
6.83674 10.94114 9.36809 0.032762 0.062607 0.038954
7.55306 12.06625 9.50891 -0.031565 -0.055323 -0.023347
5.02309 7.64225 11.26147 -0.002930 -0.017309 -0.012450
24.52368 10.15137 9.69081 -0.000819 -0.008714 -0.005343
3.58203 11.94845 10.53084 -0.006747 -0.022789 -0.003587
6.89102 10.38471 8.42408 0.011614 -0.021069 -0.037542
8.18160 12.45740 8.70377 -0.006797 0.008262 -0.011077
7.55031 12.64141 10.43885 0.000424 0.010737 0.025112
5.59350 6.70708 11.34727 -0.012294 0.000826 -0.003622
4.72240 7.97292 12.26856 0.008965 0.004754 -0.002044
4.11716 7.46456 10.66120 0.012045 0.010227 0.007748
25.61162 9.87789 9.69766 -0.003822 0.000171 0.000858
24.37167 10.68830 8.72665 -0.002612 -0.003315 0.005407
24.39178 10.84336 10.55331 -0.002405 -0.002894 -0.004174
2.50205 11.84966 10.35694 0.002012 0.010484 -0.004421
3.74243 12.46614 11.48981 0.000815 0.003696 0.017209
4.02432 12.54874 9.71935 0.004627 0.007735 -0.006686
5.86200 8.60546 10.61479 -0.002703 -0.022543 0.011342
23.82224 8.99028 9.79411 0.002332 0.010366 0.000152
4.13314 10.62838 10.55804 0.006686 0.005622 0.012519
-----------------------------------------------------------------------------------
total drift: -0.015252 -0.022518 0.013599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7460701935 eV
energy without entropy= -111.7272779780 energy(sigma->0) = -111.73980612
d Force = 0.2564411E-04[-0.272E-06, 0.516E-04] d Energy = 0.5352735E-04-0.279E-04
d Force = 0.8945436E-01[ 0.906E-01, 0.883E-01] d Ewald = 0.8945418E-01 0.183E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2338106E-04 (-0.9335144E-02)
number of electron 53.9999999 magnetization 1.7425622
augmentation part 2.3916553 magnetization 0.1711598
free energy = -0.111746088445E+03 energy without entropy= -0.111727852060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2533815E-04 (-0.1888661E-03)
number of electron 53.9999999 magnetization 1.7421959
augmentation part 2.3930403 magnetization 0.1868395
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3900
0.3900
free energy = -0.111746063107E+03 energy without entropy= -0.111725718818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1011025E-03 (-0.1658381E-04)
number of electron 53.9999999 magnetization 1.7421381
augmentation part 2.3918965 magnetization 0.1756401
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6108
0.8362 0.3854
free energy = -0.111746164209E+03 energy without entropy= -0.111727478908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4147267E-04 (-0.1076801E-04)
number of electron 53.9999999 magnetization 1.7426033
augmentation part 2.3910055 magnetization 0.1631528
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
0.8979 0.5484 0.5484
free energy = -0.111746205682E+03 energy without entropy= -0.111728964914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5669048E-04 (-0.9303340E-05)
number of electron 53.9999999 magnetization 1.7424054
augmentation part 2.3930202 magnetization 0.1872870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7640
1.4653 0.8234 0.3836 0.3836
free energy = -0.111746148992E+03 energy without entropy= -0.111725907900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1762709E-04 (-0.6747902E-05)
number of electron 53.9999999 magnetization 1.7424198
augmentation part 2.3920053 magnetization 0.1757259
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
2.2150 2.2150 0.7032 0.3868 0.3868
free energy = -0.111746166619E+03 energy without entropy= -0.111727353999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1413549E-04 (-0.7331863E-05)
number of electron 53.9999999 magnetization 1.7424974
augmentation part 2.3917549 magnetization 0.1730516
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
2.1581 2.1581 0.9236 0.6724 0.3868 0.3868
free energy = -0.111746152483E+03 energy without entropy= -0.111727696627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5003508E-04 (-0.4705595E-05)
number of electron 53.9999999 magnetization 1.7424648
augmentation part 2.3919872 magnetization 0.1757211
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
2.2514 1.7268 1.7268 0.8446 0.6578 0.3867 0.3867
free energy = -0.111746202518E+03 energy without entropy= -0.111727393245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6938393E-05 (-0.8400970E-05)
number of electron 53.9999999 magnetization 1.7424648
augmentation part 2.3919872 magnetization 0.1757211
free energy = -0.111746209457E+03 energy without entropy= -0.111727422635E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3505 2 -59.1133 3 -59.3855 4 -60.0050 5 -59.2709
6 -60.0941 7 -42.5280 8 -42.5374 9 -42.5517 10 -42.2579
11 -42.3192 12 -42.2262 13 -42.1643 14 -41.5050 15 -41.4627
16 -42.3622 17 -42.3644 18 -42.3496 19 -81.0648 20 -79.6978
21 -81.0997
E-fermi : -4.5660 XC(G=0): -0.2821 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9344 1.00000
2 -25.4777 1.00000
3 -24.4506 1.00000
4 -19.3720 1.00000
5 -17.5482 1.00000
6 -17.1599 1.00000
7 -15.7185 1.00000
8 -14.7347 1.00000
9 -13.3688 1.00000
10 -12.2620 1.00000
11 -11.9178 1.00000
12 -11.4285 1.00000
13 -11.3503 1.00000
14 -11.1693 1.00000
15 -10.9436 1.00000
16 -10.7293 1.00000
17 -10.3929 1.00000
18 -10.3559 1.00000
19 -9.5471 1.00000
20 -9.0484 1.00000
21 -8.1986 1.00000
22 -7.8636 1.00000
23 -7.8242 1.00000
24 -7.3536 1.00000
25 -7.2616 1.00000
26 -6.4578 1.00000
27 -5.3973 1.00000
28 -4.6664 0.87125
29 -2.1029 -0.00000
30 -0.7286 -0.00000
31 -0.5860 -0.00000
32 -0.3337 -0.00000
33 -0.2254 -0.00000
34 -0.1069 -0.00000
35 -0.0805 -0.00000
36 0.1472 -0.00000
37 0.1717 -0.00000
38 0.2212 -0.00000
39 0.2726 -0.00000
40 0.3091 -0.00000
41 0.3482 -0.00000
42 0.3636 -0.00000
43 0.4262 -0.00000
44 0.4786 -0.00000
45 0.4870 -0.00000
46 0.5332 -0.00000
47 0.5737 -0.00000
48 0.5809 -0.00000
49 0.5908 -0.00000
50 0.6139 -0.00000
51 0.6424 -0.00000
52 0.6626 -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 -25.3876 1.00000
3 -23.5555 1.00000
4 -19.3299 1.00000
5 -17.5192 1.00000
6 -17.1399 1.00000
7 -15.3923 1.00000
8 -14.6632 1.00000
9 -13.2680 1.00000
10 -12.2129 1.00000
11 -11.8518 1.00000
12 -11.3717 1.00000
13 -11.3196 1.00000
14 -11.1324 1.00000
15 -10.9284 1.00000
16 -10.3413 1.00000
17 -10.2607 1.00000
18 -10.0790 1.00000
19 -9.1159 1.00000
20 -8.8572 1.00000
21 -8.0193 1.00000
22 -7.7785 1.00000
23 -7.7371 1.00000
24 -7.3036 1.00000
25 -7.1705 1.00000
26 -4.9922 1.00512
27 -4.4637 0.12362
28 -3.1634 -0.00000
29 -2.0309 -0.00000
30 -0.6219 -0.00000
31 -0.4795 -0.00000
32 -0.2799 -0.00000
33 -0.1459 -0.00000
34 -0.0598 -0.00000
35 0.0755 -0.00000
36 0.1583 -0.00000
37 0.1976 -0.00000
38 0.2647 -0.00000
39 0.2834 -0.00000
40 0.3346 -0.00000
41 0.3787 -0.00000
42 0.3966 -0.00000
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46 0.5212 -0.00000
47 0.5744 -0.00000
48 0.5804 -0.00000
49 0.5902 -0.00000
50 0.6185 -0.00000
51 0.6321 -0.00000
52 0.6614 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.003 0.019 -0.005
27.538 38.436 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.168 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.179 -4.581 -1.693 -1.566 -1.641 0.662 0.504 0.652
-4.581 2.585 1.186 0.972 1.158 -0.420 -0.257 -0.417
-1.693 1.186 5.101 -0.431 -0.459 -1.622 0.141 0.220
-1.566 0.972 -0.431 2.582 -0.494 0.140 -0.580 0.157
-1.641 1.158 -0.459 -0.494 4.987 0.219 0.158 -1.557
0.662 -0.420 -1.622 0.140 0.219 0.542 -0.038 -0.091
0.504 -0.257 0.141 -0.580 0.158 -0.038 0.155 -0.043
0.652 -0.417 0.220 0.157 -1.557 -0.091 -0.043 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.048 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.257 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.048 0.257 0.160 0.565 0.132 -0.006 -0.051 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.051 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1067.47567 1794.06974 174.18276 192.70998 -321.55907 -334.33089
Hartree 1715.52275 2186.30146 1036.58553 99.83417 -263.41818 -237.83012
E(xc) -214.44799 -213.29191 -214.40197 0.71633 0.04770 -0.37858
Local -3348.81696 -4518.85841 -1804.61396 -285.77142 583.29281 565.60757
n-local -86.03905 -84.42555 -95.24555 -1.74280 -3.03013 -1.40392
augment 13.16029 12.11771 16.50256 0.24715 0.59578 0.26661
Kinetic 848.93736 820.33474 882.65471 -5.92982 4.03309 8.02153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2637766 -2.8080688 -3.3917832 0.0635839 -0.0380147 -0.0477959
in kB -0.4357624 -0.3749187 -0.4528532 0.0084894 -0.0050755 -0.0063815
external PRESSURE = -0.4211781 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.966E+02 -.600E+02 -.824E+02 0.973E+02 0.606E+02 0.805E+02 -.742E+00 -.629E+00 0.186E+01 0.894E-03 -.340E-03 0.981E-03
-.462E+02 0.302E+02 0.747E+02 0.445E+02 -.318E+02 -.736E+02 0.164E+01 0.161E+01 -.103E+01 0.215E-02 -.322E-03 0.117E-02
-.123E+03 -.129E+03 0.186E+02 0.124E+03 0.129E+03 -.186E+02 -.683E+00 -.534E+00 -.219E-01 -.152E-02 -.271E-02 -.561E-03
0.677E+02 0.169E+03 -.790E+02 -.718E+02 -.174E+03 0.819E+02 0.412E+01 0.511E+01 -.295E+01 0.211E-03 0.653E-03 -.889E-03
-.466E+02 -.115E+03 0.108E+02 0.476E+02 0.119E+03 -.111E+02 -.965E+00 -.430E+01 0.278E+00 0.391E-03 0.727E-03 0.547E-02
0.112E+03 -.163E+03 -.480E+01 -.115E+03 0.169E+03 0.458E+01 0.309E+01 -.640E+01 0.222E+00 -.128E-02 0.957E-03 0.228E-02
-.164E+02 0.284E+02 0.684E+02 0.167E+02 -.313E+02 -.732E+02 -.293E+00 0.285E+01 0.478E+01 0.340E-03 0.165E-03 0.612E-03
-.477E+02 -.337E+02 0.456E+02 0.510E+02 0.357E+02 -.498E+02 -.329E+01 -.203E+01 0.420E+01 -.209E-03 -.313E-03 0.579E-04
-.211E+02 -.486E+02 -.458E+02 0.211E+02 0.517E+02 0.507E+02 -.289E-02 -.302E+01 -.486E+01 -.270E-03 -.258E-03 0.297E-04
-.269E+02 0.749E+02 -.138E+02 0.298E+02 -.798E+02 0.143E+02 -.295E+01 0.487E+01 -.438E+00 -.207E-03 0.538E-03 -.734E-04
0.235E+02 0.824E+01 -.726E+02 -.250E+02 -.663E+01 0.777E+02 0.155E+01 -.161E+01 -.515E+01 0.336E-04 0.403E-04 -.505E-03
0.606E+02 0.385E+02 0.261E+02 -.652E+02 -.394E+02 -.292E+02 0.468E+01 0.913E+00 0.306E+01 0.512E-03 0.966E-04 0.233E-03
-.597E+02 0.511E+01 0.928E+00 0.647E+02 -.635E+01 -.903E+00 -.493E+01 0.124E+01 -.232E-01 0.132E-03 -.579E-04 0.245E-04
0.728E+01 -.378E+02 0.530E+02 -.803E+01 0.403E+02 -.576E+02 0.750E+00 -.253E+01 0.461E+01 0.218E-03 0.337E-03 -.267E-04
0.643E+01 -.462E+02 -.455E+02 -.709E+01 0.495E+02 0.496E+02 0.662E+00 -.328E+01 -.414E+01 -.274E-03 0.779E-04 0.306E-03
0.773E+02 -.137E+02 0.999E+01 -.829E+02 0.132E+02 -.109E+02 0.563E+01 0.498E+00 0.916E+00 -.477E-04 0.118E-03 0.414E-03
0.763E+01 -.513E+02 -.590E+02 -.687E+01 0.539E+02 0.639E+02 -.763E+00 -.266E+01 -.488E+01 -.122E-03 -.536E-04 0.646E-04
-.422E+01 -.580E+02 0.471E+02 0.644E+01 0.611E+02 -.512E+02 -.221E+01 -.310E+01 0.413E+01 -.146E-03 0.102E-03 0.245E-03
-.154E+03 0.118E+03 0.509E+02 0.180E+03 -.126E+03 -.705E+02 -.258E+02 0.753E+01 0.196E+02 -.140E-02 -.261E-02 0.872E-03
0.124E+03 0.168E+03 -.138E+02 -.145E+03 -.205E+03 0.170E+02 0.214E+02 0.364E+02 -.317E+01 0.701E-02 -.394E-02 0.798E-03
0.139E+03 0.548E+02 -.878E+01 -.155E+03 -.831E+02 0.645E+01 0.166E+02 0.283E+02 0.234E+01 0.183E-02 0.206E-02 0.239E-02
-----------------------------------------------------------------------------------------------
-.174E+02 -.592E+02 -.194E+02 0.114E-12 -.142E-12 0.195E-13 0.174E+02 0.592E+02 0.194E+02 0.825E-02 -.474E-02 0.139E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73773 10.24073 10.70672 0.002941 0.005856 -0.015093
6.83805 10.94100 9.36802 -0.004645 0.000774 0.030485
7.55268 12.06589 9.50782 0.014926 0.013645 -0.022286
5.02269 7.64208 11.26068 0.007264 0.007529 -0.000750
24.52349 10.15082 9.69126 0.004434 -0.009571 -0.009551
3.58125 11.94869 10.53222 0.023984 0.000256 0.004306
6.89425 10.38241 8.42501 0.009195 -0.016512 -0.028334
8.18263 12.45718 8.70294 -0.019257 -0.001696 0.001878
7.54847 12.64309 10.43681 -0.000710 0.005845 0.019409
5.59178 6.70673 11.34372 -0.001561 -0.019994 -0.003081
4.72526 7.97172 12.26889 0.005359 0.004269 0.004534
4.11563 7.46728 10.66275 -0.007751 0.004899 -0.006184
25.61180 9.87843 9.69673 -0.005142 0.001571 0.001225
24.37119 10.68711 8.72668 -0.002901 -0.003880 0.005658
24.39056 10.84303 10.55316 -0.003066 -0.000611 -0.000951
2.50234 11.85002 10.35631 -0.020317 0.004922 -0.007372
3.73997 12.46469 11.49280 -0.002345 -0.000450 0.008114
4.02462 12.55147 9.72280 0.001689 0.003365 -0.001687
5.86174 8.60529 10.61424 -0.002053 -0.004107 0.007843
23.82364 8.98881 9.79366 -0.000840 0.008863 0.000763
4.13376 10.62963 10.55775 0.000794 -0.004974 0.011075
-----------------------------------------------------------------------------------
total drift: -0.016253 -0.020812 0.013336
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7462094567 eV
energy without entropy= -111.7274226351 energy(sigma->0) = -111.73994718
d Force = 0.1475257E-03[ 0.455E-04, 0.250E-03] d Energy = 0.1392632E-03 0.826E-05
d Force =-0.2837949E-01[-0.250E-01,-0.318E-01] d Ewald =-0.2838029E-01 0.794E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000139 1 .order -0.000148 -0.000250 -0.000046
(g-gl).g = 0.899E-03 g.g = 0.865E-03 gl.gl = 0.759E-03
g(Force) = 0.865E-03 g(Stress)= 0.000E+00 ortho =-0.139E-05
gamma = 1.18477
trial = 0.28915
opt step = 0.35363 (harmonic = 0.35363) maximal distance =0.00421207
next E = -111.746223 (d E = -0.00015)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1674905E-04 (-0.4682129E-03)
number of electron 53.9999998 magnetization 1.7425548
augmentation part 2.3919675 magnetization 0.1743706
free energy = -0.111746219267E+03 energy without entropy= -0.111727582905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1072519E-04 (-0.1006553E-04)
number of electron 53.9999998 magnetization 1.7424666
augmentation part 2.3923288 magnetization 0.1785640
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3573
0.3573
free energy = -0.111746229993E+03 energy without entropy= -0.111727032771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3250565E-05 (-0.9810845E-06)
number of electron 53.9999998 magnetization 1.7424666
augmentation part 2.3923288 magnetization 0.1785640
free energy = -0.111746233243E+03 energy without entropy= -0.111727455287E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3509 2 -59.1142 3 -59.3855 4 -60.0057 5 -59.2707
6 -60.0944 7 -42.5275 8 -42.5362 9 -42.5499 10 -42.2593
11 -42.3190 12 -42.2284 13 -42.1641 14 -41.5013 15 -41.4658
16 -42.3643 17 -42.3648 18 -42.3481 19 -81.0646 20 -79.6973
21 -81.0990
E-fermi : -4.5663 XC(G=0): -0.2828 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9344 1.00000
2 -25.4778 1.00000
3 -24.4502 1.00000
4 -19.3735 1.00000
5 -17.5489 1.00000
6 -17.1605 1.00000
7 -15.7182 1.00000
8 -14.7336 1.00000
9 -13.3690 1.00000
10 -12.2621 1.00000
11 -11.9178 1.00000
12 -11.4287 1.00000
13 -11.3511 1.00000
14 -11.1697 1.00000
15 -10.9448 1.00000
16 -10.7289 1.00000
17 -10.3935 1.00000
18 -10.3558 1.00000
19 -9.5469 1.00000
20 -9.0474 1.00000
21 -8.1985 1.00000
22 -7.8638 1.00000
23 -7.8240 1.00000
24 -7.3540 1.00000
25 -7.2614 1.00000
26 -6.4569 1.00000
27 -5.3970 1.00000
28 -4.6667 0.87116
29 -2.1015 -0.00000
30 -0.7287 -0.00000
31 -0.5858 -0.00000
32 -0.3335 -0.00000
33 -0.2262 -0.00000
34 -0.1076 -0.00000
35 -0.0802 -0.00000
36 0.1489 -0.00000
37 0.1736 -0.00000
38 0.2223 -0.00000
39 0.2741 -0.00000
40 0.3101 -0.00000
41 0.3510 -0.00000
42 0.3644 -0.00000
43 0.4247 -0.00000
44 0.4791 -0.00000
45 0.4839 -0.00000
46 0.5338 -0.00000
47 0.5746 -0.00000
48 0.5806 -0.00000
49 0.5931 -0.00000
50 0.6156 -0.00000
51 0.6433 -0.00000
52 0.6629 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8428 1.00000
2 -25.3878 1.00000
3 -23.5556 1.00000
4 -19.3314 1.00000
5 -17.5199 1.00000
6 -17.1405 1.00000
7 -15.3920 1.00000
8 -14.6622 1.00000
9 -13.2682 1.00000
10 -12.2130 1.00000
11 -11.8518 1.00000
12 -11.3718 1.00000
13 -11.3204 1.00000
14 -11.1327 1.00000
15 -10.9296 1.00000
16 -10.3419 1.00000
17 -10.2607 1.00000
18 -10.0788 1.00000
19 -9.1158 1.00000
20 -8.8562 1.00000
21 -8.0192 1.00000
22 -7.7788 1.00000
23 -7.7369 1.00000
24 -7.3040 1.00000
25 -7.1703 1.00000
26 -4.9919 1.00518
27 -4.4640 0.12367
28 -3.1641 -0.00000
29 -2.0295 -0.00000
30 -0.6221 -0.00000
31 -0.4790 -0.00000
32 -0.2804 -0.00000
33 -0.1459 -0.00000
34 -0.0601 -0.00000
35 0.0756 -0.00000
36 0.1579 -0.00000
37 0.1979 -0.00000
38 0.2639 -0.00000
39 0.2832 -0.00000
40 0.3325 -0.00000
41 0.3791 -0.00000
42 0.3936 -0.00000
43 0.4601 -0.00000
44 0.4709 -0.00000
45 0.4829 -0.00000
46 0.5200 -0.00000
47 0.5724 -0.00000
48 0.5785 -0.00000
49 0.5856 -0.00000
50 0.6167 -0.00000
51 0.6316 -0.00000
52 0.6602 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.003 0.019 -0.005
27.538 38.436 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.003 -0.004 15.168 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.177 -4.580 -1.691 -1.566 -1.641 0.662 0.504 0.652
-4.580 2.584 1.186 0.971 1.159 -0.420 -0.257 -0.417
-1.691 1.186 5.099 -0.431 -0.460 -1.621 0.141 0.220
-1.566 0.971 -0.431 2.581 -0.493 0.140 -0.580 0.157
-1.641 1.159 -0.460 -0.493 4.987 0.220 0.158 -1.557
0.662 -0.420 -1.621 0.140 0.220 0.542 -0.038 -0.091
0.504 -0.257 0.141 -0.580 0.158 -0.038 0.155 -0.043
0.652 -0.417 0.220 0.157 -1.557 -0.091 -0.043 0.512
total augmentation occupancy for first ion, spin component: 2
0.563 -0.355 0.015 -0.048 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.256 0.053 -0.002 -0.009 -0.003
0.015 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.048 0.256 0.160 0.565 0.132 -0.006 -0.051 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.051 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1067.43314 1794.24655 174.05388 192.59994 -321.35547 -334.45583
Hartree 1715.47329 2186.37949 1036.55092 99.79178 -263.31540 -237.91380
E(xc) -214.44933 -213.29234 -214.40342 0.71596 0.04766 -0.37838
Local -3348.71118 -4519.09736 -1804.47346 -285.62487 583.01789 565.79268
n-local -86.04194 -84.43464 -95.25095 -1.74412 -3.02269 -1.41135
augment 13.15921 12.11719 16.50278 0.24759 0.59244 0.27072
Kinetic 848.94428 820.33640 882.68067 -5.91792 3.99223 8.06150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2483834 -2.8005581 -3.3954234 0.0683490 -0.0433386 -0.0344686
in kB -0.4337072 -0.3739159 -0.4533392 0.0091256 -0.0057863 -0.0046021
external PRESSURE = -0.4203208 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.966E+02 -.600E+02 -.824E+02 0.973E+02 0.606E+02 0.805E+02 -.738E+00 -.634E+00 0.185E+01 -.221E-02 0.953E-04 0.112E-02
-.462E+02 0.303E+02 0.747E+02 0.445E+02 -.319E+02 -.736E+02 0.163E+01 0.160E+01 -.103E+01 -.618E-02 -.589E-03 0.206E-02
-.123E+03 -.129E+03 0.186E+02 0.124E+03 0.129E+03 -.186E+02 -.679E+00 -.529E+00 -.225E-01 0.968E-03 0.224E-02 0.386E-02
0.677E+02 0.169E+03 -.790E+02 -.719E+02 -.174E+03 0.819E+02 0.412E+01 0.511E+01 -.295E+01 0.777E-03 0.171E-02 0.171E-02
-.466E+02 -.115E+03 0.108E+02 0.476E+02 0.119E+03 -.111E+02 -.963E+00 -.430E+01 0.275E+00 0.151E-02 0.380E-02 0.188E-02
0.112E+03 -.163E+03 -.484E+01 -.115E+03 0.169E+03 0.462E+01 0.310E+01 -.640E+01 0.222E+00 0.364E-02 -.394E-02 -.322E-02
-.164E+02 0.284E+02 0.684E+02 0.167E+02 -.313E+02 -.732E+02 -.295E+00 0.285E+01 0.478E+01 -.132E-02 0.332E-03 -.192E-03
-.478E+02 -.337E+02 0.456E+02 0.510E+02 0.357E+02 -.498E+02 -.329E+01 -.203E+01 0.420E+01 -.107E-03 0.287E-03 0.585E-03
-.211E+02 -.487E+02 -.458E+02 0.211E+02 0.517E+02 0.506E+02 -.148E-02 -.302E+01 -.486E+01 0.328E-03 -.568E-03 0.753E-03
-.269E+02 0.749E+02 -.138E+02 0.298E+02 -.798E+02 0.142E+02 -.295E+01 0.488E+01 -.435E+00 0.640E-03 -.167E-03 0.103E-02
0.234E+02 0.825E+01 -.726E+02 -.250E+02 -.664E+01 0.778E+02 0.155E+01 -.161E+01 -.516E+01 -.601E-03 0.620E-03 0.347E-03
0.606E+02 0.384E+02 0.261E+02 -.653E+02 -.393E+02 -.292E+02 0.468E+01 0.910E+00 0.306E+01 -.249E-03 -.339E-03 -.393E-03
-.597E+02 0.509E+01 0.942E+00 0.647E+02 -.633E+01 -.917E+00 -.493E+01 0.124E+01 -.213E-01 0.195E-03 0.467E-03 0.666E-04
0.728E+01 -.378E+02 0.530E+02 -.804E+01 0.403E+02 -.576E+02 0.751E+00 -.252E+01 0.461E+01 0.356E-03 0.726E-03 0.418E-04
0.644E+01 -.462E+02 -.455E+02 -.711E+01 0.495E+02 0.496E+02 0.663E+00 -.329E+01 -.414E+01 0.214E-03 0.552E-03 0.105E-03
0.773E+02 -.137E+02 0.100E+02 -.829E+02 0.132E+02 -.109E+02 0.563E+01 0.498E+00 0.919E+00 0.564E-04 -.686E-03 -.374E-03
0.765E+01 -.513E+02 -.590E+02 -.689E+01 0.539E+02 0.639E+02 -.761E+00 -.265E+01 -.489E+01 0.105E-02 -.831E-04 -.595E-03
-.423E+01 -.581E+02 0.470E+02 0.645E+01 0.612E+02 -.512E+02 -.222E+01 -.310E+01 0.412E+01 0.118E-03 -.132E-02 -.658E-03
-.154E+03 0.118E+03 0.509E+02 0.180E+03 -.126E+03 -.705E+02 -.258E+02 0.752E+01 0.196E+02 0.787E-03 0.590E-02 0.389E-02
0.124E+03 0.168E+03 -.138E+02 -.145E+03 -.205E+03 0.170E+02 0.214E+02 0.364E+02 -.316E+01 -.131E-01 0.109E-01 0.164E-02
0.139E+03 0.548E+02 -.873E+01 -.155E+03 -.831E+02 0.639E+01 0.166E+02 0.283E+02 0.235E+01 -.412E-02 -.932E-02 0.317E-02
-----------------------------------------------------------------------------------------------
-.174E+02 -.592E+02 -.194E+02 -.284E-13 -.128E-12 0.213E-13 0.174E+02 0.592E+02 0.194E+02 -.172E-01 0.107E-01 0.168E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73774 10.24082 10.70678 0.005346 0.003355 -0.017532
6.83834 10.94097 9.36801 -0.010792 -0.012331 0.028656
7.55259 12.06581 9.50758 0.024030 0.027658 -0.022749
5.02259 7.64204 11.26051 0.009296 0.012994 0.001463
24.52345 10.15070 9.69136 0.004195 -0.010591 -0.016197
3.58108 11.94875 10.53253 0.029546 0.005924 0.006901
6.89497 10.38189 8.42522 0.008746 -0.015258 -0.025894
8.18286 12.45713 8.70276 -0.022327 -0.004055 0.004706
7.54806 12.64347 10.43635 -0.001242 0.004797 0.018171
5.59139 6.70665 11.34293 0.000289 -0.023886 -0.003004
4.72590 7.97145 12.26896 0.004453 0.004013 0.005341
4.11528 7.46789 10.66310 -0.011519 0.003926 -0.008857
25.61184 9.87855 9.69652 -0.005444 0.001863 0.003645
24.37108 10.68684 8.72669 -0.003769 -0.001789 0.005969
24.39029 10.84295 10.55312 -0.002356 -0.002000 0.000528
2.50240 11.85010 10.35617 -0.025197 0.003929 -0.007726
3.73942 12.46437 11.49346 -0.003438 -0.001273 0.005947
4.02469 12.55208 9.72357 0.000653 0.002733 -0.000516
5.86168 8.60526 10.61412 -0.002064 -0.001301 0.006895
23.82396 8.98848 9.79356 0.001759 0.007857 0.003324
4.13390 10.62991 10.55769 -0.000165 -0.006564 0.010929
-----------------------------------------------------------------------------------
total drift: -0.013169 -0.021541 0.012224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7462332431 eV
energy without entropy= -111.7274552872 energy(sigma->0) = -111.73997392
d Force = 0.6081799E-05[ 0.201E-05, 0.101E-04] d Energy = 0.2378641E-04-0.177E-04
d Force =-0.5402783E-02[-0.523E-02,-0.557E-02] d Ewald =-0.5402788E-02 0.459E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7216632E-04 (-0.2352501E-02)
number of electron 53.9999995 magnetization 1.7426321
augmentation part 2.3919043 magnetization 0.1733407
free energy = -0.111746302159E+03 energy without entropy= -0.111727814293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4870046E-05 (-0.4336560E-04)
number of electron 53.9999995 magnetization 1.7424339
augmentation part 2.3926780 magnetization 0.1809771
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4162
0.4162
free energy = -0.111746297289E+03 energy without entropy= -0.111726772622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2084750E-04 (-0.4366313E-05)
number of electron 53.9999995 magnetization 1.7423860
augmentation part 2.3920566 magnetization 0.1751403
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
1.0704 0.3832
free energy = -0.111746318136E+03 energy without entropy= -0.111727674381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1088768E-04 (-0.1568888E-05)
number of electron 53.9999995 magnetization 1.7426963
augmentation part 2.3914120 magnetization 0.1664890
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7924
1.3157 0.5307 0.5307
free energy = -0.111746329024E+03 energy without entropy= -0.111728687633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2405311E-04 (-0.3289542E-05)
number of electron 53.9999995 magnetization 1.7425829
augmentation part 2.3927482 magnetization 0.1824755
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9113
2.1714 0.7060 0.3840 0.3840
free energy = -0.111746304971E+03 energy without entropy= -0.111726673037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2218080E-04 (-0.1370052E-05)
number of electron 53.9999995 magnetization 1.7425830
augmentation part 2.3921882 magnetization 0.1759734
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7508
2.1416 0.7042 0.3812 0.3812 0.1460
free energy = -0.111746327152E+03 energy without entropy= -0.111727506267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1018334E-04 (-0.1066365E-06)
number of electron 53.9999995 magnetization 1.7426038
augmentation part 2.3921824 magnetization 0.1759336
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
2.2381 1.0025 0.7601 0.3840 0.3840 0.5797
free energy = -0.111746337335E+03 energy without entropy= -0.111727524052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4288215E-05 (-0.1205297E-06)
number of electron 53.9999995 magnetization 1.7426038
augmentation part 2.3921824 magnetization 0.1759336
free energy = -0.111746333047E+03 energy without entropy= -0.111727549629E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3514 2 -59.1144 3 -59.3855 4 -60.0032 5 -59.2713
6 -60.0958 7 -42.5192 8 -42.5410 9 -42.5460 10 -42.2581
11 -42.3182 12 -42.2268 13 -42.1664 14 -41.5016 15 -41.4660
16 -42.3600 17 -42.3631 18 -42.3491 19 -81.0636 20 -79.6986
21 -81.1019
E-fermi : -4.5661 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 -25.9360 1.00000
2 -25.4795 1.00000
3 -24.4540 1.00000
4 -19.3724 1.00000
5 -17.5485 1.00000
6 -17.1595 1.00000
7 -15.7189 1.00000
8 -14.7324 1.00000
9 -13.3688 1.00000
10 -12.2628 1.00000
11 -11.9180 1.00000
12 -11.4294 1.00000
13 -11.3511 1.00000
14 -11.1700 1.00000
15 -10.9445 1.00000
16 -10.7316 1.00000
17 -10.3901 1.00000
18 -10.3567 1.00000
19 -9.5486 1.00000
20 -9.0476 1.00000
21 -8.1978 1.00000
22 -7.8630 1.00000
23 -7.8240 1.00000
24 -7.3528 1.00000
25 -7.2620 1.00000
26 -6.4583 1.00000
27 -5.3976 1.00000
28 -4.6665 0.87130
29 -2.1023 -0.00000
30 -0.7288 -0.00000
31 -0.5849 -0.00000
32 -0.3333 -0.00000
33 -0.2247 -0.00000
34 -0.1066 -0.00000
35 -0.0801 -0.00000
36 0.1408 -0.00000
37 0.1675 -0.00000
38 0.2190 -0.00000
39 0.2681 -0.00000
40 0.3063 -0.00000
41 0.3435 -0.00000
42 0.3605 -0.00000
43 0.4246 -0.00000
44 0.4717 -0.00000
45 0.4824 -0.00000
46 0.5227 -0.00000
47 0.5661 -0.00000
48 0.5713 -0.00000
49 0.5859 -0.00000
50 0.6074 -0.00000
51 0.6348 -0.00000
52 0.6543 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8442 1.00000
2 -25.3895 1.00000
3 -23.5588 1.00000
4 -19.3302 1.00000
5 -17.5195 1.00000
6 -17.1394 1.00000
7 -15.3924 1.00000
8 -14.6608 1.00000
9 -13.2681 1.00000
10 -12.2137 1.00000
11 -11.8521 1.00000
12 -11.3725 1.00000
13 -11.3204 1.00000
14 -11.1330 1.00000
15 -10.9294 1.00000
16 -10.3383 1.00000
17 -10.2616 1.00000
18 -10.0806 1.00000
19 -9.1172 1.00000
20 -8.8565 1.00000
21 -8.0179 1.00000
22 -7.7780 1.00000
23 -7.7373 1.00000
24 -7.3029 1.00000
25 -7.1707 1.00000
26 -4.9924 1.00511
27 -4.4638 0.12359
28 -3.1635 -0.00000
29 -2.0300 -0.00000
30 -0.6226 -0.00000
31 -0.4783 -0.00000
32 -0.2808 -0.00000
33 -0.1465 -0.00000
34 -0.0605 -0.00000
35 0.0762 -0.00000
36 0.1590 -0.00000
37 0.1996 -0.00000
38 0.2671 -0.00000
39 0.2858 -0.00000
40 0.3341 -0.00000
41 0.3817 -0.00000
42 0.3925 -0.00000
43 0.4622 -0.00000
44 0.4729 -0.00000
45 0.4856 -0.00000
46 0.5212 -0.00000
47 0.5749 -0.00000
48 0.5828 -0.00000
49 0.5844 -0.00000
50 0.6187 -0.00000
51 0.6364 -0.00000
52 0.6627 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 0.011 -0.002 -0.003 0.019 -0.005
27.538 38.436 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.456 38.322 -0.012 -0.011 -0.012 -0.023 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.168 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.176 -4.579 -1.686 -1.567 -1.643 0.660 0.504 0.653
-4.579 2.584 1.182 0.972 1.160 -0.419 -0.257 -0.418
-1.686 1.182 5.096 -0.431 -0.459 -1.620 0.141 0.220
-1.567 0.972 -0.431 2.581 -0.494 0.140 -0.580 0.157
-1.643 1.160 -0.459 -0.494 4.989 0.220 0.158 -1.558
0.660 -0.419 -1.620 0.140 0.220 0.542 -0.038 -0.091
0.504 -0.257 0.141 -0.580 0.158 -0.038 0.155 -0.044
0.653 -0.418 0.220 0.157 -1.558 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.563 -0.355 0.015 -0.048 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.257 0.053 -0.002 -0.009 -0.003
0.015 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.048 0.257 0.160 0.565 0.132 -0.006 -0.051 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.051 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1067.26908 1794.61820 173.80967 192.43031 -321.18511 -334.96159
Hartree 1715.32430 2186.58235 1036.46490 99.70729 -263.10424 -238.16964
E(xc) -214.44943 -213.28992 -214.40332 0.71521 0.04776 -0.37906
Local -3348.39240 -4519.64934 -1804.16941 -285.38215 582.60113 566.52838
n-local -86.03674 -84.44867 -95.24772 -1.74289 -3.02339 -1.40964
augment 13.16017 12.11958 16.50484 0.24817 0.59220 0.27060
Kinetic 848.94050 820.31468 882.69098 -5.89482 3.99064 8.08550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2403706 -2.8089814 -3.4059077 0.0811061 -0.0810113 -0.0354522
in kB -0.4326374 -0.3750405 -0.4547390 0.0108289 -0.0108162 -0.0047334
external PRESSURE = -0.4208056 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.966E+02 -.599E+02 -.824E+02 0.974E+02 0.605E+02 0.805E+02 -.741E+00 -.653E+00 0.185E+01 0.843E-03 -.607E-04 0.161E-02
-.462E+02 0.303E+02 0.746E+02 0.446E+02 -.320E+02 -.736E+02 0.164E+01 0.160E+01 -.105E+01 0.857E-03 -.175E-02 0.229E-02
-.123E+03 -.129E+03 0.187E+02 0.124E+03 0.129E+03 -.187E+02 -.688E+00 -.530E+00 -.301E-02 0.864E-04 -.283E-03 -.102E-02
0.678E+02 0.169E+03 -.790E+02 -.719E+02 -.174E+03 0.819E+02 0.412E+01 0.511E+01 -.294E+01 0.303E-03 0.154E-02 -.851E-03
-.466E+02 -.115E+03 0.107E+02 0.475E+02 0.119E+03 -.110E+02 -.962E+00 -.430E+01 0.275E+00 -.232E-03 0.436E-03 -.363E-02
0.112E+03 -.163E+03 -.492E+01 -.115E+03 0.169E+03 0.471E+01 0.309E+01 -.640E+01 0.215E+00 0.386E-03 0.125E-02 0.279E-02
-.165E+02 0.285E+02 0.683E+02 0.168E+02 -.313E+02 -.731E+02 -.301E+00 0.285E+01 0.477E+01 0.236E-03 -.200E-03 0.243E-03
-.478E+02 -.337E+02 0.456E+02 0.511E+02 0.357E+02 -.498E+02 -.329E+01 -.203E+01 0.420E+01 -.137E-04 -.339E-04 -.655E-04
-.210E+02 -.487E+02 -.457E+02 0.210E+02 0.517E+02 0.506E+02 0.476E-02 -.302E+01 -.485E+01 -.186E-03 0.250E-04 0.214E-03
-.268E+02 0.750E+02 -.137E+02 0.298E+02 -.799E+02 0.141E+02 -.295E+01 0.488E+01 -.428E+00 -.716E-04 0.505E-03 -.476E-04
0.234E+02 0.828E+01 -.726E+02 -.249E+02 -.667E+01 0.778E+02 0.154E+01 -.161E+01 -.516E+01 0.579E-04 0.267E-03 -.453E-03
0.606E+02 0.384E+02 0.260E+02 -.653E+02 -.393E+02 -.291E+02 0.469E+01 0.903E+00 0.306E+01 0.447E-03 0.210E-03 0.140E-03
-.598E+02 0.505E+01 0.960E+00 0.647E+02 -.629E+01 -.935E+00 -.493E+01 0.124E+01 -.191E-01 0.161E-03 -.161E-04 -.795E-04
0.730E+01 -.378E+02 0.530E+02 -.806E+01 0.404E+02 -.576E+02 0.752E+00 -.252E+01 0.461E+01 -.247E-03 0.104E-03 -.415E-03
0.648E+01 -.462E+02 -.455E+02 -.715E+01 0.495E+02 0.496E+02 0.666E+00 -.328E+01 -.414E+01 0.103E-03 0.259E-03 -.253E-04
0.772E+02 -.137E+02 0.101E+02 -.829E+02 0.132E+02 -.110E+02 0.562E+01 0.497E+00 0.924E+00 -.395E-03 0.111E-03 0.362E-03
0.772E+01 -.512E+02 -.591E+02 -.697E+01 0.538E+02 0.640E+02 -.754E+00 -.265E+01 -.489E+01 0.187E-03 0.945E-04 0.333E-03
-.425E+01 -.581E+02 0.470E+02 0.646E+01 0.612E+02 -.511E+02 -.221E+01 -.311E+01 0.412E+01 0.232E-03 0.326E-03 0.795E-05
-.154E+03 0.118E+03 0.509E+02 0.180E+03 -.126E+03 -.706E+02 -.258E+02 0.751E+01 0.196E+02 -.120E-02 -.720E-03 0.114E-02
0.123E+03 0.168E+03 -.138E+02 -.145E+03 -.205E+03 0.169E+02 0.213E+02 0.364E+02 -.316E+01 0.710E-02 -.357E-02 -.559E-03
0.139E+03 0.547E+02 -.864E+01 -.155E+03 -.831E+02 0.629E+01 0.165E+02 0.283E+02 0.236E+01 0.438E-02 0.564E-03 0.351E-02
-----------------------------------------------------------------------------------------------
-.174E+02 -.592E+02 -.194E+02 0.568E-13 0.995E-13 -.417E-13 0.174E+02 0.592E+02 0.194E+02 0.130E-01 -.939E-03 0.550E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73784 10.24105 10.70664 0.008012 -0.007886 -0.013028
6.83883 10.94071 9.36839 -0.002660 -0.021568 -0.004562
7.55275 12.06603 9.50670 0.009039 0.026186 0.010040
5.02253 7.64215 11.26014 0.007197 0.009243 0.004766
24.52341 10.15027 9.69134 0.004506 -0.001891 -0.010950
3.58112 11.94896 10.53332 0.012673 0.010682 0.004978
6.89671 10.38052 8.42531 0.005296 -0.003010 -0.001970
8.18305 12.45696 8.70241 -0.013488 0.000164 -0.007516
7.54712 12.64438 10.43560 0.000787 -0.000593 0.004160
5.59053 6.70612 11.34112 0.000850 -0.024007 -0.003407
4.72739 7.97090 12.26920 0.003194 0.003679 0.008161
4.11435 7.46931 10.66375 -0.013635 0.003265 -0.010128
25.61185 9.87885 9.69611 -0.001622 0.001551 0.005152
24.37079 10.68622 8.72679 -0.004674 0.001397 0.000776
24.38964 10.84275 10.55305 -0.000278 -0.005732 -0.002404
2.50218 11.85034 10.35575 -0.011553 0.003688 -0.005301
3.73814 12.46363 11.49505 -0.002470 -0.001703 0.003984
4.02486 12.55348 9.72528 0.002651 0.001212 0.000849
5.86152 8.60515 10.61395 0.002308 0.013083 0.002482
23.82469 8.98787 9.79339 -0.004749 0.001001 0.004783
4.13421 10.63044 10.55770 -0.001384 -0.008761 0.009132
-----------------------------------------------------------------------------------
total drift: -0.015763 -0.022643 0.014165
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7463330468 eV
energy without entropy= -111.7275496293 energy(sigma->0) = -111.74007191
d Force = 0.9575894E-04[ 0.586E-04, 0.133E-03] d Energy = 0.9980369E-04-0.404E-05
d Force = 0.3664758E-01[ 0.375E-01, 0.358E-01] d Ewald = 0.3664764E-01-0.642E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000100 1 .order -0.000096 -0.000133 -0.000059
(g-gl).g = 0.413E-03 g.g = 0.425E-03 gl.gl = 0.865E-03
g(Force) = 0.425E-03 g(Stress)= 0.000E+00 ortho = 0.312E-04
gamma = 0.47820
trial = 0.30204
opt step = 0.54018 (harmonic = 0.54018) maximal distance =0.00311310
next E = -111.746352 (d E = -0.00012)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1494272E-04 (-0.1467821E-02)
number of electron 53.9999993 magnetization 1.7425543
augmentation part 2.3923145 magnetization 0.1769110
free energy = -0.111746322392E+03 energy without entropy= -0.111727374183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8494489E-05 (-0.2893162E-04)
number of electron 53.9999993 magnetization 1.7424712
augmentation part 2.3922741 magnetization 0.1768465
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7283
0.7283
free energy = -0.111746330887E+03 energy without entropy= -0.111727475797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1930523E-04 (-0.3294629E-05)
number of electron 53.9999993 magnetization 1.7425356
augmentation part 2.3917407 magnetization 0.1701706
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3912
0.6718 0.1105
free energy = -0.111746350192E+03 energy without entropy= -0.111728280491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1434080E-04 (-0.3997944E-06)
number of electron 53.9999993 magnetization 1.7426124
augmentation part 2.3919514 magnetization 0.1724933
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4609
0.6406 0.3710 0.3710
free energy = -0.111746335851E+03 energy without entropy= -0.111727951943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1413017E-04 (-0.1344217E-05)
number of electron 53.9999993 magnetization 1.7425178
augmentation part 2.3923196 magnetization 0.1768654
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6826
0.8468 0.8468 0.5184 0.5184
free energy = -0.111746349981E+03 energy without entropy= -0.111727428316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.5156576E-06 (-0.7951329E-06)
number of electron 53.9999993 magnetization 1.7425178
augmentation part 2.3923196 magnetization 0.1768654
free energy = -0.111746349466E+03 energy without entropy= -0.111728124559E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3536 2 -59.1156 3 -59.3860 4 -60.0033 5 -59.2702
6 -60.0964 7 -42.5134 8 -42.5469 9 -42.5416 10 -42.2574
11 -42.3177 12 -42.2271 13 -42.1660 14 -41.5046 15 -41.4605
16 -42.3566 17 -42.3643 18 -42.3486 19 -81.0640 20 -79.6959
21 -81.1036
E-fermi : -4.5659 XC(G=0): -0.2829 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9376 1.00000
2 -25.4814 1.00000
3 -24.4534 1.00000
4 -19.3723 1.00000
5 -17.5487 1.00000
6 -17.1592 1.00000
7 -15.7175 1.00000
8 -14.7320 1.00000
9 -13.3691 1.00000
10 -12.2639 1.00000
11 -11.9189 1.00000
12 -11.4304 1.00000
13 -11.3515 1.00000
14 -11.1710 1.00000
15 -10.9447 1.00000
16 -10.7311 1.00000
17 -10.3880 1.00000
18 -10.3558 1.00000
19 -9.5473 1.00000
20 -9.0483 1.00000
21 -8.1979 1.00000
22 -7.8630 1.00000
23 -7.8244 1.00000
24 -7.3525 1.00000
25 -7.2627 1.00000
26 -6.4554 1.00000
27 -5.3951 1.00000
28 -4.6672 0.87367
29 -2.1036 -0.00000
30 -0.7300 -0.00000
31 -0.5858 -0.00000
32 -0.3346 -0.00000
33 -0.2280 -0.00000
34 -0.1090 -0.00000
35 -0.0792 -0.00000
36 0.1524 -0.00000
37 0.1753 -0.00000
38 0.2246 -0.00000
39 0.2742 -0.00000
40 0.3103 -0.00000
41 0.3540 -0.00000
42 0.3626 -0.00000
43 0.4256 -0.00000
44 0.4742 -0.00000
45 0.4808 -0.00000
46 0.5321 -0.00000
47 0.5753 -0.00000
48 0.5774 -0.00000
49 0.5888 -0.00000
50 0.6164 -0.00000
51 0.6476 -0.00000
52 0.6640 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8460 1.00000
2 -25.3915 1.00000
3 -23.5593 1.00000
4 -19.3301 1.00000
5 -17.5197 1.00000
6 -17.1391 1.00000
7 -15.3912 1.00000
8 -14.6603 1.00000
9 -13.2686 1.00000
10 -12.2148 1.00000
11 -11.8530 1.00000
12 -11.3735 1.00000
13 -11.3209 1.00000
14 -11.1339 1.00000
15 -10.9295 1.00000
16 -10.3361 1.00000
17 -10.2608 1.00000
18 -10.0806 1.00000
19 -9.1162 1.00000
20 -8.8573 1.00000
21 -8.0178 1.00000
22 -7.7781 1.00000
23 -7.7381 1.00000
24 -7.3027 1.00000
25 -7.1715 1.00000
26 -4.9907 1.00525
27 -4.4627 0.12107
28 -3.1650 -0.00000
29 -2.0310 -0.00000
30 -0.6200 -0.00000
31 -0.4732 -0.00000
32 -0.2772 -0.00000
33 -0.1386 -0.00000
34 -0.0552 -0.00000
35 0.0804 -0.00000
36 0.1582 -0.00000
37 0.2038 -0.00000
38 0.2656 -0.00000
39 0.2876 -0.00000
40 0.3269 -0.00000
41 0.3859 -0.00000
42 0.3973 -0.00000
43 0.4644 -0.00000
44 0.4712 -0.00000
45 0.4850 -0.00000
46 0.5179 -0.00000
47 0.5699 -0.00000
48 0.5794 -0.00000
49 0.5847 -0.00000
50 0.6145 -0.00000
51 0.6336 -0.00000
52 0.6580 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.022
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.168 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.175 -4.578 -1.682 -1.567 -1.644 0.658 0.504 0.653
-4.578 2.583 1.180 0.972 1.161 -0.418 -0.257 -0.418
-1.682 1.180 5.093 -0.431 -0.459 -1.619 0.141 0.220
-1.567 0.972 -0.431 2.581 -0.495 0.140 -0.580 0.157
-1.644 1.161 -0.459 -0.495 4.991 0.219 0.158 -1.559
0.658 -0.418 -1.619 0.140 0.219 0.541 -0.038 -0.091
0.504 -0.257 0.141 -0.580 0.158 -0.038 0.155 -0.044
0.653 -0.418 0.220 0.157 -1.559 -0.091 -0.044 0.513
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.015 -0.048 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.257 0.053 -0.002 -0.009 -0.003
0.015 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.048 0.257 0.160 0.565 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1067.13969 1794.91009 173.61708 192.29625 -321.05104 -335.36005
Hartree 1715.11882 2186.83111 1036.47371 99.63021 -262.89045 -238.43669
E(xc) -214.44952 -213.28805 -214.40442 0.71420 0.04837 -0.38104
Local -3348.03472 -4520.20000 -1804.05639 -285.18756 582.15746 567.26393
n-local -86.00562 -84.44326 -95.22118 -1.74488 -3.03425 -1.38006
augment 13.15329 12.11799 16.50092 0.24962 0.59856 0.25874
Kinetic 848.88382 820.28285 882.69140 -5.86805 4.06015 8.00867
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2500813 -2.8451260 -3.4547322 0.0898004 -0.1112069 -0.0265030
in kB -0.4339339 -0.3798664 -0.4612578 0.0119897 -0.0148478 -0.0035385
external PRESSURE = -0.4250194 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.966E+02 -.598E+02 -.823E+02 0.974E+02 0.605E+02 0.805E+02 -.754E+00 -.682E+00 0.182E+01 -.432E-02 -.315E-02 -.792E-02
-.463E+02 0.304E+02 0.746E+02 0.446E+02 -.320E+02 -.735E+02 0.165E+01 0.160E+01 -.107E+01 0.586E-02 0.734E-02 -.167E-01
-.123E+03 -.129E+03 0.188E+02 0.124E+03 0.129E+03 -.188E+02 -.695E+00 -.531E+00 0.109E-01 0.795E-02 0.944E-02 -.353E-02
0.678E+02 0.169E+03 -.790E+02 -.719E+02 -.175E+03 0.819E+02 0.413E+01 0.511E+01 -.294E+01 -.630E-02 -.135E-01 0.307E-02
-.465E+02 -.115E+03 0.107E+02 0.475E+02 0.119E+03 -.110E+02 -.963E+00 -.430E+01 0.272E+00 -.172E-01 -.339E-01 -.584E-02
0.112E+03 -.163E+03 -.498E+01 -.115E+03 0.169E+03 0.478E+01 0.309E+01 -.640E+01 0.211E+00 -.125E-01 0.819E-02 -.669E-02
-.165E+02 0.285E+02 0.682E+02 0.168E+02 -.313E+02 -.730E+02 -.306E+00 0.285E+01 0.476E+01 0.180E-04 0.399E-03 -.342E-02
-.478E+02 -.337E+02 0.456E+02 0.511E+02 0.357E+02 -.498E+02 -.330E+01 -.203E+01 0.420E+01 0.140E-02 0.147E-02 -.952E-03
-.210E+02 -.487E+02 -.457E+02 0.210E+02 0.517E+02 0.505E+02 0.946E-02 -.302E+01 -.484E+01 0.224E-02 0.198E-02 -.513E-03
-.268E+02 0.750E+02 -.136E+02 0.297E+02 -.799E+02 0.140E+02 -.294E+01 0.488E+01 -.422E+00 0.694E-05 -.212E-02 0.114E-02
0.233E+02 0.830E+01 -.727E+02 -.248E+02 -.669E+01 0.778E+02 0.154E+01 -.161E+01 -.516E+01 -.225E-02 -.232E-02 0.136E-02
0.607E+02 0.383E+02 0.260E+02 -.654E+02 -.392E+02 -.291E+02 0.469E+01 0.898E+00 0.305E+01 -.166E-02 -.247E-02 -.477E-03
-.598E+02 0.502E+01 0.971E+00 0.647E+02 -.626E+01 -.949E+00 -.493E+01 0.124E+01 -.182E-01 -.693E-02 -.230E-02 0.562E-03
0.732E+01 -.378E+02 0.530E+02 -.808E+01 0.404E+02 -.577E+02 0.754E+00 -.253E+01 0.462E+01 -.181E-02 -.480E-02 0.359E-02
0.651E+01 -.462E+02 -.455E+02 -.717E+01 0.495E+02 0.496E+02 0.669E+00 -.328E+01 -.414E+01 -.337E-03 -.578E-02 -.423E-02
0.772E+02 -.137E+02 0.101E+02 -.828E+02 0.132E+02 -.110E+02 0.562E+01 0.496E+00 0.928E+00 -.229E-02 0.583E-03 -.744E-03
0.778E+01 -.511E+02 -.591E+02 -.703E+01 0.538E+02 0.640E+02 -.749E+00 -.264E+01 -.489E+01 -.195E-02 0.254E-02 -.260E-03
-.426E+01 -.582E+02 0.469E+02 0.648E+01 0.613E+02 -.510E+02 -.221E+01 -.311E+01 0.411E+01 -.192E-02 0.109E-02 -.218E-02
-.154E+03 0.118E+03 0.509E+02 0.180E+03 -.126E+03 -.706E+02 -.258E+02 0.749E+01 0.196E+02 -.652E-03 -.224E-01 -.886E-02
0.123E+03 0.169E+03 -.138E+02 -.145E+03 -.205E+03 0.169E+02 0.213E+02 0.364E+02 -.315E+01 -.708E-02 0.139E-01 -.155E-02
0.139E+03 0.547E+02 -.856E+01 -.155E+03 -.830E+02 0.621E+01 0.165E+02 0.283E+02 0.237E+01 -.331E-01 -.515E-02 -.130E-01
-----------------------------------------------------------------------------------------------
-.172E+02 -.591E+02 -.193E+02 -.568E-13 -.995E-13 -.240E-13 0.173E+02 0.591E+02 0.194E+02 -.829E-01 -.510E-01 -.672E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73792 10.24124 10.70653 0.012217 -0.013056 -0.003941
6.83922 10.94052 9.36869 0.003646 -0.030461 -0.031972
7.55288 12.06621 9.50601 -0.003225 0.024473 0.034659
5.02247 7.64223 11.25985 0.005539 0.007760 0.006612
24.52339 10.14994 9.69133 0.001736 0.009596 0.003799
3.58116 11.94912 10.53395 -0.000653 0.013773 0.004578
6.89808 10.37944 8.42538 0.003037 0.006952 0.016565
8.18320 12.45682 8.70214 -0.006814 0.003383 -0.017113
7.54638 12.64509 10.43501 0.002134 -0.004365 -0.006449
5.58985 6.70571 11.33969 0.000722 -0.023211 -0.004022
4.72856 7.97047 12.26939 0.002269 0.003476 0.009529
4.11361 7.47042 10.66426 -0.014425 0.003002 -0.010705
25.61186 9.87908 9.69578 0.002665 -0.000334 0.002938
24.37055 10.68573 8.72687 -0.003955 0.002031 -0.006067
24.38914 10.84260 10.55300 0.000610 -0.006536 -0.005682
2.50200 11.85052 10.35541 -0.001333 0.003775 -0.003242
3.73713 12.46304 11.49629 -0.001651 -0.001941 0.002533
4.02498 12.55459 9.72663 0.004246 0.000747 0.001466
5.86139 8.60507 10.61381 0.004615 0.021599 -0.002453
23.82526 8.98738 9.79325 -0.007901 -0.010910 0.002660
4.13446 10.63086 10.55771 -0.003479 -0.009754 0.006306
-----------------------------------------------------------------------------------
total drift: -0.016195 -0.024765 0.017932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7463494657 eV
energy without entropy= -111.7281245590 energy(sigma->0) = -111.74027450
d Force = 0.2697635E-04[ 0.775E-05, 0.462E-04] d Energy = 0.1641893E-04 0.106E-04
d Force = 0.3009329E-01[ 0.306E-01, 0.296E-01] d Ewald = 0.3009333E-01-0.324E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1002484E-04 (-0.2448581E-02)
number of electron 53.9999992 magnetization 1.7427078
augmentation part 2.3918908 magnetization 0.1750280
free energy = -0.111746339957E+03 energy without entropy= -0.111727665206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5424800E-04 (-0.4916543E-04)
number of electron 53.9999992 magnetization 1.7424929
augmentation part 2.3925118 magnetization 0.1812095
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4489
0.4489
free energy = -0.111746394205E+03 energy without entropy= -0.111726913060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2453767E-04 (-0.5181611E-05)
number of electron 53.9999992 magnetization 1.7425201
augmentation part 2.3918068 magnetization 0.1738945
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4988
0.6710 0.3267
free energy = -0.111746418742E+03 energy without entropy= -0.111727974449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 4) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1593695E-04 (-0.3458314E-05)
number of electron 53.9999992 magnetization 1.7426404
augmentation part 2.3916928 magnetization 0.1715193
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4462
0.6128 0.3630 0.3630
free energy = -0.111746434679E+03 energy without entropy= -0.111728192088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4393910E-05 (-0.1519698E-05)
number of electron 53.9999992 magnetization 1.7426404
augmentation part 2.3916928 magnetization 0.1715193
free energy = -0.111746430285E+03 energy without entropy= -0.111727366375E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3521 2 -59.1155 3 -59.3868 4 -60.0036 5 -59.2704
6 -60.0968 7 -42.5154 8 -42.5479 9 -42.5465 10 -42.2534
11 -42.3171 12 -42.2229 13 -42.1666 14 -41.5094 15 -41.4580
16 -42.3521 17 -42.3663 18 -42.3489 19 -81.0644 20 -79.6995
21 -81.1019
E-fermi : -4.5663 XC(G=0): -0.2849 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9370 1.00000
2 -25.4807 1.00000
3 -24.4547 1.00000
4 -19.3674 1.00000
5 -17.5476 1.00000
6 -17.1580 1.00000
7 -15.7190 1.00000
8 -14.7338 1.00000
9 -13.3688 1.00000
10 -12.2635 1.00000
11 -11.9181 1.00000
12 -11.4300 1.00000
13 -11.3491 1.00000
14 -11.1709 1.00000
15 -10.9419 1.00000
16 -10.7323 1.00000
17 -10.3858 1.00000
18 -10.3568 1.00000
19 -9.5490 1.00000
20 -9.0500 1.00000
21 -8.1989 1.00000
22 -7.8622 1.00000
23 -7.8233 1.00000
24 -7.3501 1.00000
25 -7.2622 1.00000
26 -6.4583 1.00000
27 -5.3976 1.00000
28 -4.6662 0.86990
29 -2.1075 -0.00000
30 -0.7314 -0.00000
31 -0.5862 -0.00000
32 -0.3360 -0.00000
33 -0.2278 -0.00000
34 -0.1089 -0.00000
35 -0.0812 -0.00000
36 0.1419 -0.00000
37 0.1668 -0.00000
38 0.2188 -0.00000
39 0.2668 -0.00000
40 0.3050 -0.00000
41 0.3390 -0.00000
42 0.3579 -0.00000
43 0.4172 -0.00000
44 0.4714 -0.00000
45 0.4752 -0.00000
46 0.5219 -0.00000
47 0.5632 -0.00000
48 0.5708 -0.00000
49 0.5835 -0.00000
50 0.6054 -0.00000
51 0.6379 -0.00000
52 0.6534 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8453 1.00000
2 -25.3907 1.00000
3 -23.5598 1.00000
4 -19.3253 1.00000
5 -17.5185 1.00000
6 -17.1379 1.00000
7 -15.3926 1.00000
8 -14.6621 1.00000
9 -13.2683 1.00000
10 -12.2143 1.00000
11 -11.8522 1.00000
12 -11.3727 1.00000
13 -11.3188 1.00000
14 -11.1339 1.00000
15 -10.9267 1.00000
16 -10.3340 1.00000
17 -10.2616 1.00000
18 -10.0817 1.00000
19 -9.1176 1.00000
20 -8.8591 1.00000
21 -8.0183 1.00000
22 -7.7772 1.00000
23 -7.7370 1.00000
24 -7.3001 1.00000
25 -7.1712 1.00000
26 -4.9925 1.00512
27 -4.4645 0.12499
28 -3.1636 -0.00000
29 -2.0348 -0.00000
30 -0.6209 -0.00000
31 -0.4730 -0.00000
32 -0.2780 -0.00000
33 -0.1398 -0.00000
34 -0.0559 -0.00000
35 0.0824 -0.00000
36 0.1619 -0.00000
37 0.2091 -0.00000
38 0.2695 -0.00000
39 0.2895 -0.00000
40 0.3350 -0.00000
41 0.3862 -0.00000
42 0.4019 -0.00000
43 0.4678 -0.00000
44 0.4757 -0.00000
45 0.4890 -0.00000
46 0.5253 -0.00000
47 0.5765 -0.00000
48 0.5838 -0.00000
49 0.5869 -0.00000
50 0.6174 -0.00000
51 0.6395 -0.00000
52 0.6651 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.168 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.178 -4.580 -1.685 -1.568 -1.642 0.659 0.504 0.652
-4.580 2.584 1.182 0.973 1.160 -0.418 -0.257 -0.418
-1.685 1.182 5.096 -0.430 -0.459 -1.620 0.141 0.220
-1.568 0.973 -0.430 2.584 -0.496 0.140 -0.580 0.158
-1.642 1.160 -0.459 -0.496 4.990 0.219 0.159 -1.559
0.659 -0.418 -1.620 0.140 0.219 0.542 -0.038 -0.091
0.504 -0.257 0.141 -0.580 0.159 -0.038 0.155 -0.044
0.652 -0.418 0.220 0.158 -1.559 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.258 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.258 0.160 0.566 0.132 -0.006 -0.051 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1066.61785 1795.20289 173.57348 191.99098 -320.68373 -335.82127
Hartree 1714.96563 2186.81892 1036.21454 99.54557 -262.70232 -238.62032
E(xc) -214.44385 -213.28036 -214.39734 0.71310 0.04978 -0.38251
Local -3347.43188 -4520.46413 -1803.64401 -284.81907 581.69617 567.79691
n-local -86.02867 -84.45435 -95.24145 -1.73622 -3.02434 -1.40670
augment 13.16539 12.12483 16.50726 0.24631 0.59396 0.26496
Kinetic 848.93693 820.24981 882.64252 -5.87235 3.98707 8.08816
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2744541 -2.8582325 -3.4008499 0.0683236 -0.0834032 -0.0807653
in kB -0.4371880 -0.3816163 -0.4540637 0.0091222 -0.0111356 -0.0107834
external PRESSURE = -0.4242893 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.966E+02 -.599E+02 -.824E+02 0.974E+02 0.605E+02 0.805E+02 -.746E+00 -.647E+00 0.187E+01 0.294E-03 0.277E-02 0.512E-02
-.464E+02 0.303E+02 0.745E+02 0.448E+02 -.319E+02 -.735E+02 0.165E+01 0.161E+01 -.106E+01 -.824E-02 0.571E-02 0.972E-02
-.123E+03 -.129E+03 0.188E+02 0.124E+03 0.129E+03 -.188E+02 -.702E+00 -.550E+00 0.211E-02 -.758E-02 -.106E-01 0.729E-02
0.678E+02 0.169E+03 -.790E+02 -.719E+02 -.175E+03 0.819E+02 0.412E+01 0.510E+01 -.295E+01 0.483E-02 0.598E-02 0.195E-03
-.465E+02 -.115E+03 0.106E+02 0.474E+02 0.119E+03 -.109E+02 -.962E+00 -.430E+01 0.260E+00 0.119E-01 0.249E-01 0.118E-01
0.112E+03 -.163E+03 -.506E+01 -.115E+03 0.169E+03 0.486E+01 0.308E+01 -.641E+01 0.204E+00 0.834E-02 -.101E-01 -.534E-02
-.166E+02 0.285E+02 0.682E+02 0.169E+02 -.314E+02 -.729E+02 -.312E+00 0.285E+01 0.476E+01 -.233E-02 0.164E-02 0.166E-02
-.478E+02 -.337E+02 0.456E+02 0.511E+02 0.357E+02 -.498E+02 -.330E+01 -.203E+01 0.421E+01 -.748E-03 -.832E-03 0.124E-02
-.209E+02 -.487E+02 -.457E+02 0.209E+02 0.518E+02 0.505E+02 0.148E-01 -.302E+01 -.485E+01 -.678E-03 -.269E-02 0.144E-02
-.267E+02 0.750E+02 -.135E+02 0.297E+02 -.799E+02 0.139E+02 -.293E+01 0.488E+01 -.413E+00 0.412E-03 0.257E-02 0.114E-02
0.232E+02 0.833E+01 -.727E+02 -.247E+02 -.673E+01 0.779E+02 0.153E+01 -.160E+01 -.517E+01 0.322E-03 0.155E-02 -.128E-02
0.607E+02 0.382E+02 0.259E+02 -.654E+02 -.391E+02 -.290E+02 0.469E+01 0.891E+00 0.304E+01 0.221E-02 0.388E-03 0.391E-03
-.598E+02 0.499E+01 0.991E+00 0.647E+02 -.622E+01 -.968E+00 -.493E+01 0.123E+01 -.151E-01 0.402E-02 0.196E-02 -.388E-04
0.734E+01 -.378E+02 0.531E+02 -.811E+01 0.404E+02 -.577E+02 0.755E+00 -.252E+01 0.462E+01 0.190E-02 0.410E-02 -.162E-02
0.654E+01 -.462E+02 -.455E+02 -.721E+01 0.495E+02 0.496E+02 0.672E+00 -.329E+01 -.414E+01 0.477E-03 0.399E-02 0.261E-02
0.772E+02 -.137E+02 0.102E+02 -.828E+02 0.132E+02 -.111E+02 0.561E+01 0.496E+00 0.933E+00 0.232E-02 -.127E-02 -.345E-03
0.784E+01 -.511E+02 -.592E+02 -.710E+01 0.537E+02 0.641E+02 -.742E+00 -.264E+01 -.490E+01 0.268E-02 -.103E-02 -.124E-02
-.428E+01 -.582E+02 0.468E+02 0.650E+01 0.613E+02 -.510E+02 -.222E+01 -.312E+01 0.411E+01 0.866E-03 -.295E-02 -.620E-03
-.154E+03 0.118E+03 0.509E+02 0.180E+03 -.126E+03 -.706E+02 -.258E+02 0.750E+01 0.197E+02 0.140E-02 0.811E-02 0.112E-01
0.123E+03 0.169E+03 -.138E+02 -.145E+03 -.205E+03 0.169E+02 0.213E+02 0.364E+02 -.315E+01 -.162E-01 0.131E-01 0.308E-02
0.139E+03 0.546E+02 -.852E+01 -.155E+03 -.829E+02 0.614E+01 0.165E+02 0.283E+02 0.239E+01 0.141E-01 -.705E-02 0.566E-02
-----------------------------------------------------------------------------------------------
-.173E+02 -.592E+02 -.195E+02 -.284E-13 0.711E-13 0.826E-13 0.173E+02 0.592E+02 0.194E+02 0.203E-01 0.403E-01 0.521E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73823 10.24125 10.70633 0.003898 -0.012037 -0.012268
6.83977 10.93975 9.36853 0.030419 0.014752 -0.020326
7.55298 12.06684 9.50572 -0.027957 -0.023203 0.018006
5.02250 7.64247 11.25959 -0.000699 -0.006259 0.000988
24.52339 10.14968 9.69138 0.000064 -0.003973 -0.011229
3.58119 11.94956 10.53481 -0.018687 0.007683 0.001258
6.89985 10.37820 8.42575 0.002551 0.004428 0.013722
8.18328 12.45671 8.70151 -0.005725 0.005837 -0.015402
7.54549 12.64592 10.43416 0.002486 0.002268 0.001553
5.58902 6.70480 11.33783 -0.003628 -0.011179 -0.004833
4.73008 7.96999 12.26979 0.001728 0.002578 0.010105
4.11244 7.47188 10.66472 -0.004949 0.005320 -0.003932
25.61191 9.87937 9.69542 0.002636 0.001618 0.007490
24.37020 10.68515 8.72687 -0.006166 0.003907 -0.002993
24.38851 10.84230 10.55283 0.001443 -0.006661 -0.002353
2.50176 11.85082 10.35494 0.013095 0.004250 0.000295
3.73584 12.46227 11.49790 -0.000857 -0.000093 0.003811
4.02521 12.55599 9.72835 0.006826 0.000586 0.002497
5.86131 8.60534 10.61359 0.007155 0.015585 -0.000417
23.82585 8.98659 9.79313 -0.003598 0.000796 0.005396
4.13471 10.63122 10.55783 -0.000034 -0.006202 0.008634
-----------------------------------------------------------------------------------
total drift: -0.013393 -0.022124 0.013163
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7464302853 eV
energy without entropy= -111.7273663745 energy(sigma->0) = -111.74007565
d Force = 0.9321752E-04[ 0.528E-04, 0.134E-03] d Energy = 0.8081953E-04 0.124E-04
d Force = 0.2726440E+00[ 0.273E+00, 0.272E+00] d Ewald = 0.2726442E+00-0.172E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000081 1 .order -0.000093 -0.000134 -0.000053
(g-gl).g = 0.363E-03 g.g = 0.354E-03 gl.gl = 0.425E-03
g(Force) = 0.354E-03 g(Stress)= 0.000E+00 ortho = 0.326E-04
gamma = 0.85470
trial = 0.34967
opt step = 0.57809 (harmonic = 0.57809) maximal distance =0.00293224
next E = -111.746460 (d E = -0.00011)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1060370E-05 (-0.1041088E-02)
number of electron 53.9999991 magnetization 1.7426188
augmentation part 2.3918360 magnetization 0.1752077
free energy = -0.111746433619E+03 energy without entropy= -0.111727742028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1127035E-04 (-0.2129919E-04)
number of electron 53.9999991 magnetization 1.7425009
augmentation part 2.3920665 magnetization 0.1770202
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8169
0.8169
free energy = -0.111746444889E+03 energy without entropy= -0.111727476893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4747630E-05 (-0.4186053E-05)
number of electron 53.9999991 magnetization 1.7425009
augmentation part 2.3920665 magnetization 0.1770202
free energy = -0.111746440142E+03 energy without entropy= -0.111727960759E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3533 2 -59.1173 3 -59.3883 4 -60.0050 5 -59.2687
6 -60.0978 7 -42.5168 8 -42.5485 9 -42.5500 10 -42.2516
11 -42.3176 12 -42.2208 13 -42.1660 14 -41.5039 15 -41.4626
16 -42.3496 17 -42.3671 18 -42.3497 19 -81.0660 20 -79.6941
21 -81.1031
E-fermi : -4.5659 XC(G=0): -0.2837 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9378 1.00000
2 -25.4816 1.00000
3 -24.4497 1.00000
4 -19.3654 1.00000
5 -17.5478 1.00000
6 -17.1580 1.00000
7 -15.7178 1.00000
8 -14.7355 1.00000
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11 -11.9184 1.00000
12 -11.4306 1.00000
13 -11.3484 1.00000
14 -11.1717 1.00000
15 -10.9410 1.00000
16 -10.7300 1.00000
17 -10.3852 1.00000
18 -10.3553 1.00000
19 -9.5453 1.00000
20 -9.0519 1.00000
21 -8.2004 1.00000
22 -7.8628 1.00000
23 -7.8237 1.00000
24 -7.3495 1.00000
25 -7.2630 1.00000
26 -6.4543 1.00000
27 -5.3945 1.00000
28 -4.6666 0.87216
29 -2.1108 -0.00000
30 -0.7324 -0.00000
31 -0.5872 -0.00000
32 -0.3362 -0.00000
33 -0.2310 -0.00000
34 -0.1108 -0.00000
35 -0.0821 -0.00000
36 0.1464 -0.00000
37 0.1694 -0.00000
38 0.2216 -0.00000
39 0.2707 -0.00000
40 0.3070 -0.00000
41 0.3456 -0.00000
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47 0.5617 -0.00000
48 0.5746 -0.00000
49 0.5890 -0.00000
50 0.6108 -0.00000
51 0.6403 -0.00000
52 0.6560 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8463 1.00000
2 -25.3916 1.00000
3 -23.5560 1.00000
4 -19.3233 1.00000
5 -17.5187 1.00000
6 -17.1379 1.00000
7 -15.3918 1.00000
8 -14.6639 1.00000
9 -13.2690 1.00000
10 -12.2151 1.00000
11 -11.8525 1.00000
12 -11.3730 1.00000
13 -11.3183 1.00000
14 -11.1347 1.00000
15 -10.9258 1.00000
16 -10.3336 1.00000
17 -10.2602 1.00000
18 -10.0806 1.00000
19 -9.1144 1.00000
20 -8.8612 1.00000
21 -8.0198 1.00000
22 -7.7778 1.00000
23 -7.7374 1.00000
24 -7.2995 1.00000
25 -7.1724 1.00000
26 -4.9895 1.00535
27 -4.4631 0.12248
28 -3.1651 -0.00000
29 -2.0380 -0.00000
30 -0.6191 -0.00000
31 -0.4699 -0.00000
32 -0.2756 -0.00000
33 -0.1331 -0.00000
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37 0.2160 -0.00000
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42 0.4035 -0.00000
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47 0.5754 -0.00000
48 0.5808 -0.00000
49 0.5855 -0.00000
50 0.6171 -0.00000
51 0.6412 -0.00000
52 0.6646 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.007
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0.011 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
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-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.179 -4.581 -1.687 -1.567 -1.641 0.660 0.504 0.652
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-1.687 1.183 5.098 -0.430 -0.459 -1.621 0.141 0.220
-1.567 0.972 -0.430 2.583 -0.497 0.140 -0.581 0.158
-1.641 1.159 -0.459 -0.497 4.990 0.219 0.159 -1.558
0.660 -0.419 -1.621 0.140 0.219 0.542 -0.038 -0.091
0.504 -0.257 0.141 -0.581 0.159 -0.038 0.155 -0.044
0.652 -0.417 0.220 0.158 -1.558 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.563 -0.355 0.015 -0.048 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.257 0.053 -0.002 -0.009 -0.003
0.015 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.048 0.257 0.160 0.565 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1066.27727 1795.39319 173.54480 191.79148 -320.44396 -336.12243
Hartree 1714.70648 2186.98026 1036.23518 99.47746 -262.58461 -238.74124
E(xc) -214.44039 -213.27608 -214.39411 0.71221 0.04908 -0.38199
Local -3346.84113 -4520.82058 -1803.69489 -284.60840 581.37988 568.13205
n-local -85.99607 -84.42680 -95.22193 -1.74241 -3.01029 -1.42178
augment 13.15789 12.11945 16.50547 0.24997 0.58824 0.27427
Kinetic 848.86697 820.17108 882.64401 -5.82670 3.93224 8.17644
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3248456 -2.9153366 -3.4373261 0.0536050 -0.0894196 -0.0846811
in kB -0.4439160 -0.3892405 -0.4589338 0.0071571 -0.0119388 -0.0113062
external PRESSURE = -0.4306968 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.966E+02 -.599E+02 -.823E+02 0.973E+02 0.606E+02 0.805E+02 -.764E+00 -.649E+00 0.185E+01 -.266E-02 -.153E-02 -.291E-02
-.465E+02 0.303E+02 0.746E+02 0.449E+02 -.318E+02 -.735E+02 0.166E+01 0.162E+01 -.106E+01 0.155E-02 0.919E-02 -.623E-02
-.123E+03 -.129E+03 0.189E+02 0.124E+03 0.129E+03 -.188E+02 -.708E+00 -.565E+00 -.326E-02 0.236E-02 0.949E-03 -.491E-03
0.678E+02 0.170E+03 -.789E+02 -.719E+02 -.175E+03 0.819E+02 0.412E+01 0.510E+01 -.295E+01 -.189E-02 -.783E-02 0.207E-02
-.464E+02 -.115E+03 0.106E+02 0.474E+02 0.119E+03 -.109E+02 -.961E+00 -.430E+01 0.261E+00 -.697E-02 -.162E-01 0.116E-01
0.112E+03 -.163E+03 -.511E+01 -.115E+03 0.169E+03 0.491E+01 0.307E+01 -.641E+01 0.198E+00 -.510E-02 0.129E-02 -.745E-02
-.166E+02 0.285E+02 0.682E+02 0.170E+02 -.314E+02 -.729E+02 -.316E+00 0.285E+01 0.476E+01 -.992E-03 0.613E-03 -.216E-02
-.478E+02 -.337E+02 0.456E+02 0.511E+02 0.357E+02 -.498E+02 -.330E+01 -.202E+01 0.421E+01 0.698E-03 0.589E-03 -.104E-03
-.209E+02 -.488E+02 -.457E+02 0.209E+02 0.518E+02 0.505E+02 0.182E-01 -.302E+01 -.485E+01 0.138E-02 0.488E-03 0.580E-03
-.267E+02 0.750E+02 -.135E+02 0.296E+02 -.799E+02 0.139E+02 -.293E+01 0.488E+01 -.407E+00 0.134E-03 -.239E-04 0.136E-02
0.231E+02 0.836E+01 -.727E+02 -.247E+02 -.676E+01 0.779E+02 0.152E+01 -.160E+01 -.517E+01 -.138E-02 -.113E-02 0.225E-03
0.608E+02 0.382E+02 0.259E+02 -.654E+02 -.391E+02 -.289E+02 0.469E+01 0.886E+00 0.304E+01 0.231E-03 -.175E-02 -.141E-04
-.598E+02 0.497E+01 0.100E+01 0.647E+02 -.620E+01 -.980E+00 -.493E+01 0.123E+01 -.131E-01 -.341E-02 -.119E-02 0.135E-03
0.736E+01 -.378E+02 0.531E+02 -.812E+01 0.403E+02 -.577E+02 0.756E+00 -.252E+01 0.462E+01 0.494E-03 -.185E-02 0.281E-02
0.657E+01 -.462E+02 -.455E+02 -.724E+01 0.495E+02 0.496E+02 0.674E+00 -.329E+01 -.414E+01 -.855E-03 -.231E-02 -.101E-02
0.771E+02 -.137E+02 0.102E+02 -.827E+02 0.132E+02 -.111E+02 0.560E+01 0.495E+00 0.936E+00 -.660E-03 -.104E-03 -.685E-03
0.788E+01 -.510E+02 -.592E+02 -.715E+01 0.537E+02 0.641E+02 -.738E+00 -.264E+01 -.490E+01 -.767E-04 0.156E-02 -.598E-03
-.429E+01 -.583E+02 0.468E+02 0.652E+01 0.614E+02 -.509E+02 -.222E+01 -.312E+01 0.411E+01 -.972E-03 -.432E-03 -.199E-02
-.154E+03 0.118E+03 0.509E+02 0.179E+03 -.126E+03 -.706E+02 -.258E+02 0.749E+01 0.197E+02 0.235E-03 -.193E-01 -.763E-03
0.123E+03 0.169E+03 -.137E+02 -.145E+03 -.205E+03 0.169E+02 0.213E+02 0.364E+02 -.314E+01 -.690E-02 0.150E-01 0.230E-02
0.139E+03 0.546E+02 -.847E+01 -.155E+03 -.829E+02 0.609E+01 0.165E+02 0.283E+02 0.239E+01 -.151E-01 -.597E-02 -.695E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.591E+02 -.194E+02 -.568E-13 -.142E-12 0.693E-13 0.172E+02 0.591E+02 0.194E+02 -.399E-01 -.300E-01 -.103E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73843 10.24126 10.70620 0.004355 -0.004166 -0.006057
6.84013 10.93926 9.36843 0.044994 0.043497 -0.015357
7.55305 12.06726 9.50554 -0.045295 -0.057819 0.006475
5.02251 7.64262 11.25943 -0.004124 -0.014362 -0.003406
24.52338 10.14951 9.69142 -0.004397 -0.002222 -0.021423
3.58121 11.94985 10.53537 -0.029004 0.001644 -0.002525
6.90101 10.37739 8.42599 0.003210 0.004509 0.011682
8.18332 12.45664 8.70110 -0.004758 0.007159 -0.014156
7.54491 12.64646 10.43360 0.002731 0.006343 0.006947
5.58847 6.70420 11.33661 -0.006371 -0.002746 -0.005883
4.73107 7.96968 12.27005 0.002142 0.002237 0.010013
4.11167 7.47283 10.66502 0.002312 0.006869 0.000637
25.61195 9.87956 9.69519 0.005439 0.000439 0.010993
24.36996 10.68478 8.72686 -0.006284 0.007209 -0.004259
24.38810 10.84210 10.55273 0.003883 -0.007113 0.001689
2.50160 11.85101 10.35462 0.023367 0.004655 0.002258
3.73499 12.46177 11.49895 0.000550 0.000885 0.004161
4.02537 12.55691 9.72947 0.008752 0.000186 0.002921
5.86126 8.60551 10.61346 0.006030 0.007553 -0.000618
23.82623 8.98607 9.79304 -0.006227 -0.001078 0.009627
4.13487 10.63146 10.55791 -0.001306 -0.003679 0.006282
-----------------------------------------------------------------------------------
total drift: -0.020359 -0.021645 0.017915
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7464401415 eV
energy without entropy= -111.7279607588 energy(sigma->0) = -111.74028035
d Force = 0.1313897E-04[-0.822E-05, 0.345E-04] d Energy = 0.9856265E-05 0.328E-05
d Force = 0.1789848E+00[ 0.179E+00, 0.179E+00] d Ewald = 0.1789848E+00-0.480E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4011747E-04 (-0.8019848E-03)
number of electron 53.9999990 magnetization 1.7427567
augmentation part 2.3916299 magnetization 0.1732210
free energy = -0.111746485007E+03 energy without entropy= -0.111727990373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.9739733E-05 (-0.1965874E-04)
number of electron 53.9999990 magnetization 1.7425655
augmentation part 2.3927964 magnetization 0.1865682
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1851
0.1851
free energy = -0.111746494746E+03 energy without entropy= -0.111726344228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2118182E-04 (-0.3255224E-05)
number of electron 53.9999990 magnetization 1.7424456
augmentation part 2.3921879 magnetization 0.1801172
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4195
0.4195 0.4195
free energy = -0.111746473565E+03 energy without entropy= -0.111727210814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.2348252E-04 (-0.4210777E-05)
number of electron 53.9999990 magnetization 1.7424946
augmentation part 2.3915079 magnetization 0.1714636
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2941
0.4264 0.4264 0.0295
free energy = -0.111746497047E+03 energy without entropy= -0.111728254555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1484296E-05 (-0.3604307E-06)
number of electron 53.9999990 magnetization 1.7424946
augmentation part 2.3915079 magnetization 0.1714636
free energy = -0.111746498531E+03 energy without entropy= -0.111727909949E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3527 2 -59.1173 3 -59.3883 4 -60.0058 5 -59.2688
6 -60.0979 7 -42.5176 8 -42.5449 9 -42.5509 10 -42.2508
11 -42.3172 12 -42.2196 13 -42.1660 14 -41.5018 15 -41.4651
16 -42.3500 17 -42.3669 18 -42.3498 19 -81.0668 20 -79.6957
21 -81.1021
E-fermi : -4.5652 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 -25.9371 1.00000
2 -25.4809 1.00000
3 -24.4502 1.00000
4 -19.3662 1.00000
5 -17.5476 1.00000
6 -17.1579 1.00000
7 -15.7184 1.00000
8 -14.7343 1.00000
9 -13.3691 1.00000
10 -12.2638 1.00000
11 -11.9177 1.00000
12 -11.4303 1.00000
13 -11.3477 1.00000
14 -11.1715 1.00000
15 -10.9403 1.00000
16 -10.7305 1.00000
17 -10.3863 1.00000
18 -10.3553 1.00000
19 -9.5459 1.00000
20 -9.0509 1.00000
21 -8.2009 1.00000
22 -7.8630 1.00000
23 -7.8235 1.00000
24 -7.3499 1.00000
25 -7.2631 1.00000
26 -6.4564 1.00000
27 -5.3953 1.00000
28 -4.6659 0.87202
29 -2.1097 -0.00000
30 -0.7334 -0.00000
31 -0.5879 -0.00000
32 -0.3375 -0.00000
33 -0.2328 -0.00000
34 -0.1115 -0.00000
35 -0.0833 -0.00000
36 0.1403 -0.00000
37 0.1638 -0.00000
38 0.2189 -0.00000
39 0.2666 -0.00000
40 0.3015 -0.00000
41 0.3426 -0.00000
42 0.3516 -0.00000
43 0.4152 -0.00000
44 0.4648 -0.00000
45 0.4696 -0.00000
46 0.5186 -0.00000
47 0.5552 -0.00000
48 0.5699 -0.00000
49 0.5823 -0.00000
50 0.6052 -0.00000
51 0.6308 -0.00000
52 0.6506 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8455 1.00000
2 -25.3907 1.00000
3 -23.5556 1.00000
4 -19.3240 1.00000
5 -17.5186 1.00000
6 -17.1379 1.00000
7 -15.3922 1.00000
8 -14.6627 1.00000
9 -13.2686 1.00000
10 -12.2147 1.00000
11 -11.8518 1.00000
12 -11.3726 1.00000
13 -11.3178 1.00000
14 -11.1346 1.00000
15 -10.9250 1.00000
16 -10.3348 1.00000
17 -10.2606 1.00000
18 -10.0804 1.00000
19 -9.1148 1.00000
20 -8.8600 1.00000
21 -8.0203 1.00000
22 -7.7783 1.00000
23 -7.7368 1.00000
24 -7.2999 1.00000
25 -7.1724 1.00000
26 -4.9905 1.00520
27 -4.4626 0.12278
28 -3.1639 -0.00000
29 -2.0369 -0.00000
30 -0.6198 -0.00000
31 -0.4704 -0.00000
32 -0.2763 -0.00000
33 -0.1333 -0.00000
34 -0.0522 -0.00000
35 0.0862 -0.00000
36 0.1665 -0.00000
37 0.2189 -0.00000
38 0.2705 -0.00000
39 0.2900 -0.00000
40 0.3339 -0.00000
41 0.3929 -0.00000
42 0.4068 -0.00000
43 0.4722 -0.00000
44 0.4817 -0.00000
45 0.5006 -0.00000
46 0.5342 -0.00000
47 0.5769 -0.00000
48 0.5823 -0.00000
49 0.5912 -0.00000
50 0.6203 -0.00000
51 0.6473 -0.00000
52 0.6693 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.182 -4.583 -1.690 -1.567 -1.640 0.662 0.504 0.652
-4.583 2.586 1.185 0.972 1.159 -0.420 -0.257 -0.417
-1.690 1.185 5.101 -0.429 -0.459 -1.622 0.141 0.220
-1.567 0.972 -0.429 2.584 -0.497 0.140 -0.581 0.158
-1.640 1.159 -0.459 -0.497 4.989 0.219 0.159 -1.558
0.662 -0.420 -1.622 0.140 0.219 0.542 -0.038 -0.091
0.504 -0.257 0.141 -0.581 0.159 -0.038 0.155 -0.044
0.652 -0.417 0.220 0.158 -1.558 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.563 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.257 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.160 0.566 0.132 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1066.01202 1795.61929 173.44532 191.66632 -320.22013 -336.33277
Hartree 1714.58680 2187.06345 1036.15733 99.41799 -262.40724 -238.93641
E(xc) -214.43874 -213.27335 -214.39181 0.71185 0.04890 -0.38171
Local -3346.47933 -4521.12212 -1803.49791 -284.42089 580.93449 568.62514
n-local -85.99646 -84.42370 -95.21779 -1.73792 -3.01991 -1.40059
augment 13.15901 12.12077 16.50555 0.24901 0.59170 0.26749
Kinetic 848.87710 820.15403 882.63046 -5.82592 3.96202 8.10826
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3354489 -2.9174876 -3.4247077 0.0604315 -0.1101800 -0.0505848
in kB -0.4453317 -0.3895277 -0.4572491 0.0080685 -0.0147107 -0.0067538
external PRESSURE = -0.4307028 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.966E+02 -.600E+02 -.823E+02 0.973E+02 0.606E+02 0.804E+02 -.768E+00 -.636E+00 0.184E+01 -.194E-02 -.118E-02 -.290E-02
-.465E+02 0.303E+02 0.746E+02 0.449E+02 -.319E+02 -.735E+02 0.166E+01 0.162E+01 -.105E+01 -.234E-02 0.283E-02 -.477E-02
-.123E+03 -.129E+03 0.189E+02 0.124E+03 0.129E+03 -.189E+02 -.703E+00 -.563E+00 -.991E-02 0.484E-02 0.548E-02 -.175E-03
0.678E+02 0.170E+03 -.789E+02 -.719E+02 -.175E+03 0.819E+02 0.412E+01 0.510E+01 -.295E+01 -.178E-02 -.659E-02 0.212E-02
-.464E+02 -.115E+03 0.106E+02 0.473E+02 0.119E+03 -.109E+02 -.960E+00 -.430E+01 0.266E+00 -.636E-02 -.120E-01 -.748E-02
0.112E+03 -.163E+03 -.515E+01 -.115E+03 0.169E+03 0.496E+01 0.307E+01 -.641E+01 0.194E+00 -.321E-02 0.209E-02 -.544E-02
-.167E+02 0.286E+02 0.682E+02 0.170E+02 -.314E+02 -.729E+02 -.319E+00 0.286E+01 0.476E+01 -.103E-02 0.295E-04 -.183E-02
-.478E+02 -.337E+02 0.456E+02 0.511E+02 0.357E+02 -.498E+02 -.330E+01 -.202E+01 0.421E+01 0.616E-03 0.616E-03 0.130E-03
-.209E+02 -.488E+02 -.457E+02 0.208E+02 0.518E+02 0.505E+02 0.196E-01 -.303E+01 -.485E+01 0.123E-02 0.644E-03 0.261E-03
-.266E+02 0.750E+02 -.134E+02 0.295E+02 -.799E+02 0.138E+02 -.292E+01 0.488E+01 -.402E+00 -.353E-06 -.404E-04 0.104E-02
0.231E+02 0.837E+01 -.727E+02 -.246E+02 -.678E+01 0.779E+02 0.152E+01 -.160E+01 -.517E+01 -.103E-02 -.112E-02 -.594E-05
0.608E+02 0.382E+02 0.259E+02 -.655E+02 -.390E+02 -.289E+02 0.469E+01 0.881E+00 0.303E+01 0.182E-03 -.145E-02 0.102E-03
-.598E+02 0.494E+01 0.101E+01 0.647E+02 -.618E+01 -.984E+00 -.493E+01 0.123E+01 -.135E-01 -.261E-02 -.606E-03 0.316E-03
0.737E+01 -.378E+02 0.531E+02 -.814E+01 0.403E+02 -.577E+02 0.758E+00 -.252E+01 0.462E+01 -.838E-03 -.148E-02 0.109E-02
0.659E+01 -.462E+02 -.455E+02 -.726E+01 0.495E+02 0.496E+02 0.676E+00 -.329E+01 -.414E+01 0.408E-03 -.170E-02 -.176E-02
0.771E+02 -.137E+02 0.103E+02 -.827E+02 0.132E+02 -.112E+02 0.560E+01 0.496E+00 0.940E+00 -.860E-03 -.886E-05 -.575E-03
0.792E+01 -.510E+02 -.592E+02 -.718E+01 0.536E+02 0.641E+02 -.735E+00 -.263E+01 -.490E+01 -.129E-03 0.125E-02 -.535E-03
-.431E+01 -.583E+02 0.468E+02 0.653E+01 0.614E+02 -.509E+02 -.222E+01 -.312E+01 0.410E+01 -.761E-03 -.215E-03 -.146E-02
-.154E+03 0.118E+03 0.509E+02 0.179E+03 -.126E+03 -.706E+02 -.258E+02 0.750E+01 0.197E+02 -.140E-02 -.182E-01 -.574E-03
0.123E+03 0.169E+03 -.137E+02 -.144E+03 -.205E+03 0.169E+02 0.213E+02 0.364E+02 -.314E+01 -.686E-02 0.120E-01 -.188E-02
0.139E+03 0.545E+02 -.844E+01 -.155E+03 -.828E+02 0.606E+01 0.165E+02 0.283E+02 0.239E+01 -.127E-01 -.283E-02 -.670E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.592E+02 -.193E+02 0.000E+00 -.426E-13 -.622E-14 0.172E+02 0.592E+02 0.194E+02 -.365E-01 -.225E-01 -.310E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73863 10.24125 10.70606 0.002159 0.002997 -0.006551
6.84069 10.93904 9.36825 0.038652 0.040214 -0.008185
7.55287 12.06733 9.50541 -0.035684 -0.051733 -0.004998
5.02251 7.64269 11.25926 -0.006902 -0.016918 -0.004595
24.52336 10.14935 9.69134 -0.003763 -0.004916 -0.008169
3.58108 11.95011 10.53586 -0.027017 -0.002654 -0.004165
6.90206 10.37669 8.42626 0.003861 0.004057 0.008584
8.18334 12.45661 8.70066 -0.009506 0.005069 -0.006708
7.54441 12.64697 10.43314 0.001474 0.006557 0.008106
5.58795 6.70366 11.33550 -0.008351 0.003554 -0.006673
4.73196 7.96941 12.27033 0.002408 0.000900 0.007934
4.11101 7.47371 10.66529 0.006887 0.008086 0.003924
25.61201 9.87973 9.69504 0.004194 0.000760 0.008431
24.36972 10.68448 8.72684 -0.006446 0.007527 -0.008265
24.38776 10.84188 10.55264 0.002920 -0.007120 -0.001138
2.50158 11.85121 10.35436 0.024342 0.004043 0.002728
3.73424 12.46133 11.49990 0.000241 0.001556 0.003822
4.02555 12.55772 9.73049 0.008655 -0.000794 0.004515
5.86125 8.60570 10.61333 0.005958 -0.001420 -0.000471
23.82654 8.98560 9.79302 -0.003290 -0.000502 0.006605
4.13501 10.63165 10.55802 -0.000795 0.000738 0.005269
-----------------------------------------------------------------------------------
total drift: -0.016582 -0.023128 0.017746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7464985314 eV
energy without entropy= -111.7279099491 energy(sigma->0) = -111.74030234
d Force = 0.5558846E-04[ 0.498E-04, 0.614E-04] d Energy = 0.5838984E-04-0.280E-05
d Force = 0.1386100E+00[ 0.139E+00, 0.138E+00] d Ewald = 0.1386100E+00-0.231E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000058 1 .order -0.000056 -0.000061 -0.000050
(g-gl).g = 0.673E-03 g.g = 0.642E-03 gl.gl = 0.354E-03
g(Force) = 0.642E-03 g(Stress)= 0.000E+00 ortho =-0.360E-04
gamma = 1.89826
trial = 0.10713
opt step = 0.42850 (harmonic = 0.56424) maximal distance =0.00419223
next E = -111.746602 (d E = -0.00016)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2660078E-04 (-0.7350684E-02)
number of electron 53.9999987 magnetization 1.7423867
augmentation part 2.3916597 magnetization 0.1774879
free energy = -0.111746470446E+03 energy without entropy= -0.111727477576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1253579E-04 (-0.1341085E-03)
number of electron 53.9999987 magnetization 1.7420392
augmentation part 2.3919677 magnetization 0.1807405
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7344
0.7344
free energy = -0.111746482982E+03 energy without entropy= -0.111727105747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2360618E-04 (-0.1759512E-04)
number of electron 53.9999987 magnetization 1.7422025
augmentation part 2.3907593 magnetization 0.1665504
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5075
0.7882 0.2267
free energy = -0.111746506588E+03 energy without entropy= -0.111729005418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1110128E-04 (-0.5873535E-05)
number of electron 53.9999987 magnetization 1.7424315
augmentation part 2.3911889 magnetization 0.1702826
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6684
0.7716 0.7716 0.4619
free energy = -0.111746495487E+03 energy without entropy= -0.111728374560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5018806E-04 (-0.1257248E-04)
number of electron 53.9999987 magnetization 1.7420693
augmentation part 2.3924225 magnetization 0.1849819
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7677
1.0020 1.0020 0.5333 0.5333
free energy = -0.111746545675E+03 energy without entropy= -0.111726612505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2941410E-04 (-0.7279983E-05)
number of electron 53.9999987 magnetization 1.7422010
augmentation part 2.3908205 magnetization 0.1660572
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
2.5081 2.5081 0.7081 0.3861 0.3861
free energy = -0.111746516261E+03 energy without entropy= -0.111728932073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 7) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1694718E-03 (-0.2436144E-04)
number of electron 53.9999987 magnetization 1.7422359
augmentation part 2.3915179 magnetization 0.1742225
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1113
2.1064 2.1064 0.9916 0.6869 0.3882 0.3882
free energy = -0.111746346789E+03 energy without entropy= -0.111727755983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1996549E-03 (-0.1298772E-04)
number of electron 53.9999987 magnetization 1.7421896
augmentation part 2.3917979 magnetization 0.1777051
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
1.8561 1.8561 2.2734 0.3877 0.3877 0.8494 0.6608
free energy = -0.111746546444E+03 energy without entropy= -0.111727504686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5466437E-05 (-0.2093743E-04)
number of electron 53.9999987 magnetization 1.7421712
augmentation part 2.3916542 magnetization 0.1757859
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
2.0616 2.0616 2.2961 0.3876 0.3876 0.7747 0.7747 0.6476
free energy = -0.111746540978E+03 energy without entropy= -0.111727729188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3596378E-04 (-0.4740315E-05)
number of electron 53.9999987 magnetization 1.7421691
augmentation part 2.3915839 magnetization 0.1748634
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
2.3752 2.3752 2.3499 0.8614 0.8614 0.3878 0.3878 0.7478 0.6557
free energy = -0.111746576941E+03 energy without entropy= -0.111727879528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 11) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.3779833E-04 (-0.1031014E-04)
number of electron 53.9999987 magnetization 1.7421661
augmentation part 2.3916296 magnetization 0.1754034
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
2.4146 2.4146 2.4027 1.0575 1.0575 0.3879 0.3879 0.6543 0.6688 0.6688
free energy = -0.111746539143E+03 energy without entropy= -0.111727769739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6109053E-04 (-0.5592054E-06)
number of electron 53.9999987 magnetization 1.7421517
augmentation part 2.3916644 magnetization 0.1759226
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
2.3941 2.3941 2.4304 1.1300 1.1300 0.3879 0.3879 0.9142 0.7859 0.6376
0.6075
free energy = -0.111746600234E+03 energy without entropy= -0.111727771950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4459584E-05 (-0.4097696E-07)
number of electron 53.9999987 magnetization 1.7421517
augmentation part 2.3916644 magnetization 0.1759226
free energy = -0.111746604693E+03 energy without entropy= -0.111727752207E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3522 2 -59.1165 3 -59.3883 4 -60.0102 5 -59.2672
6 -60.0991 7 -42.5203 8 -42.5355 9 -42.5541 10 -42.2493
11 -42.3173 12 -42.2166 13 -42.1637 14 -41.5102 15 -41.4576
16 -42.3506 17 -42.3668 18 -42.3509 19 -81.0691 20 -79.6944
21 -81.1008
E-fermi : -4.5637 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 -25.9357 1.00000
2 -25.4792 1.00000
3 -24.4463 1.00000
4 -19.3675 1.00000
5 -17.5479 1.00000
6 -17.1584 1.00000
7 -15.7180 1.00000
8 -14.7322 1.00000
9 -13.3687 1.00000
10 -12.2633 1.00000
11 -11.9162 1.00000
12 -11.4301 1.00000
13 -11.3462 1.00000
14 -11.1719 1.00000
15 -10.9387 1.00000
16 -10.7285 1.00000
17 -10.3896 1.00000
18 -10.3541 1.00000
19 -9.5436 1.00000
20 -9.0486 1.00000
21 -8.2029 1.00000
22 -7.8640 1.00000
23 -7.8234 1.00000
24 -7.3515 1.00000
25 -7.2640 1.00000
26 -6.4559 1.00000
27 -5.3944 1.00000
28 -4.6639 0.87081
29 -2.1073 -0.00000
30 -0.7344 -0.00000
31 -0.5904 -0.00000
32 -0.3384 -0.00000
33 -0.2328 -0.00000
34 -0.1116 -0.00000
35 -0.0877 -0.00000
36 0.1266 -0.00000
37 0.1556 -0.00000
38 0.2115 -0.00000
39 0.2579 -0.00000
40 0.2958 -0.00000
41 0.3256 -0.00000
42 0.3460 -0.00000
43 0.4121 -0.00000
44 0.4600 -0.00000
45 0.4607 -0.00000
46 0.5084 -0.00000
47 0.5393 -0.00000
48 0.5605 -0.00000
49 0.5714 -0.00000
50 0.5911 -0.00000
51 0.6174 -0.00000
52 0.6365 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8443 1.00000
2 -25.3889 1.00000
3 -23.5512 1.00000
4 -19.3252 1.00000
5 -17.5189 1.00000
6 -17.1383 1.00000
7 -15.3919 1.00000
8 -14.6606 1.00000
9 -13.2683 1.00000
10 -12.2142 1.00000
11 -11.8502 1.00000
12 -11.3720 1.00000
13 -11.3166 1.00000
14 -11.1351 1.00000
15 -10.9235 1.00000
16 -10.3382 1.00000
17 -10.2593 1.00000
18 -10.0790 1.00000
19 -9.1124 1.00000
20 -8.8575 1.00000
21 -8.0225 1.00000
22 -7.7803 1.00000
23 -7.7355 1.00000
24 -7.3013 1.00000
25 -7.1735 1.00000
26 -4.9893 1.00517
27 -4.4615 0.12402
28 -3.1622 -0.00000
29 -2.0344 -0.00000
30 -0.6214 -0.00000
31 -0.4734 -0.00000
32 -0.2766 -0.00000
33 -0.1371 -0.00000
34 -0.0529 -0.00000
35 0.0880 -0.00000
36 0.1865 -0.00000
37 0.2263 -0.00000
38 0.2779 -0.00000
39 0.2960 -0.00000
40 0.3525 -0.00000
41 0.3943 -0.00000
42 0.4197 -0.00000
43 0.4761 -0.00000
44 0.4901 -0.00000
45 0.5094 -0.00000
46 0.5521 -0.00000
47 0.5953 -0.00000
48 0.5990 -0.00000
49 0.6097 -0.00000
50 0.6366 -0.00000
51 0.6666 -0.00000
52 0.6850 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.011 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.184 -4.584 -1.700 -1.563 -1.639 0.665 0.503 0.651
-4.584 2.586 1.191 0.970 1.158 -0.422 -0.257 -0.417
-1.700 1.191 5.109 -0.428 -0.459 -1.625 0.140 0.220
-1.563 0.970 -0.428 2.581 -0.498 0.139 -0.580 0.159
-1.639 1.158 -0.459 -0.498 4.986 0.220 0.159 -1.557
0.665 -0.422 -1.625 0.139 0.220 0.543 -0.038 -0.091
0.503 -0.257 0.140 -0.580 0.159 -0.038 0.154 -0.044
0.651 -0.417 0.220 0.159 -1.557 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.048 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.256 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.048 0.256 0.160 0.564 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1065.21606 1796.29500 173.14611 191.28981 -319.54955 -336.96322
Hartree 1714.21799 2187.23696 1035.91792 99.25228 -261.99685 -239.38828
E(xc) -214.43265 -213.26398 -214.38490 0.71016 0.05083 -0.38453
Local -3345.38400 -4521.91598 -1802.94219 -283.88650 579.87140 569.75266
n-local -85.99759 -84.41048 -95.21457 -1.72915 -3.02458 -1.38594
augment 13.16205 12.12275 16.50603 0.24664 0.59580 0.25798
Kinetic 848.89508 820.08110 882.58394 -5.80864 3.97351 8.05347
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3789131 -2.9104807 -3.4435106 0.0745899 -0.0794465 -0.0578724
in kB -0.4511348 -0.3885922 -0.4597596 0.0099589 -0.0106073 -0.0077268
external PRESSURE = -0.4331622 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.601E+02 -.822E+02 0.973E+02 0.607E+02 0.803E+02 -.778E+00 -.593E+00 0.185E+01 0.438E-03 -.358E-03 0.741E-03
-.466E+02 0.305E+02 0.745E+02 0.450E+02 -.321E+02 -.735E+02 0.164E+01 0.162E+01 -.103E+01 -.135E-03 -.906E-03 0.118E-02
-.123E+03 -.129E+03 0.189E+02 0.123E+03 0.129E+03 -.189E+02 -.688E+00 -.557E+00 -.287E-01 -.846E-03 -.831E-03 0.423E-03
0.678E+02 0.170E+03 -.789E+02 -.719E+02 -.175E+03 0.818E+02 0.412E+01 0.510E+01 -.296E+01 0.702E-03 0.874E-03 -.361E-03
-.462E+02 -.115E+03 0.106E+02 0.472E+02 0.119E+03 -.109E+02 -.957E+00 -.430E+01 0.261E+00 0.741E-03 0.273E-02 -.368E-03
0.112E+03 -.163E+03 -.528E+01 -.115E+03 0.169E+03 0.509E+01 0.307E+01 -.641E+01 0.182E+00 0.578E-03 -.496E-04 0.738E-03
-.168E+02 0.287E+02 0.681E+02 0.171E+02 -.315E+02 -.729E+02 -.326E+00 0.287E+01 0.475E+01 0.254E-04 -.105E-03 0.290E-03
-.477E+02 -.336E+02 0.456E+02 0.510E+02 0.356E+02 -.498E+02 -.329E+01 -.201E+01 0.420E+01 -.111E-03 -.108E-03 0.678E-04
-.208E+02 -.489E+02 -.456E+02 0.208E+02 0.519E+02 0.505E+02 0.240E-01 -.304E+01 -.484E+01 -.207E-03 -.152E-03 0.682E-04
-.265E+02 0.750E+02 -.132E+02 0.294E+02 -.799E+02 0.136E+02 -.291E+01 0.488E+01 -.387E+00 0.674E-04 0.174E-03 -.558E-04
0.229E+02 0.843E+01 -.728E+02 -.244E+02 -.684E+01 0.780E+02 0.150E+01 -.159E+01 -.517E+01 0.138E-03 0.158E-03 -.147E-03
0.608E+02 0.380E+02 0.258E+02 -.655E+02 -.389E+02 -.288E+02 0.469E+01 0.867E+00 0.302E+01 0.223E-03 0.918E-04 0.108E-04
-.598E+02 0.488E+01 0.102E+01 0.647E+02 -.611E+01 -.996E+00 -.493E+01 0.123E+01 -.127E-01 0.427E-03 0.249E-03 -.356E-04
0.742E+01 -.378E+02 0.531E+02 -.819E+01 0.403E+02 -.577E+02 0.761E+00 -.252E+01 0.462E+01 0.914E-05 0.399E-03 -.271E-03
0.664E+01 -.462E+02 -.455E+02 -.732E+01 0.495E+02 0.496E+02 0.681E+00 -.328E+01 -.414E+01 0.205E-05 0.475E-03 0.238E-03
0.771E+02 -.137E+02 0.104E+02 -.827E+02 0.132E+02 -.113E+02 0.560E+01 0.496E+00 0.952E+00 0.151E-03 0.277E-04 0.131E-03
0.802E+01 -.509E+02 -.593E+02 -.729E+01 0.535E+02 0.642E+02 -.726E+00 -.262E+01 -.491E+01 0.136E-03 -.846E-04 -.463E-05
-.437E+01 -.584E+02 0.466E+02 0.659E+01 0.615E+02 -.507E+02 -.222E+01 -.313E+01 0.409E+01 0.704E-04 -.357E-04 0.170E-03
-.154E+03 0.119E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.258E+02 0.750E+01 0.196E+02 0.419E-03 0.136E-02 0.519E-03
0.123E+03 0.169E+03 -.138E+02 -.144E+03 -.205E+03 0.169E+02 0.212E+02 0.364E+02 -.315E+01 -.125E-03 -.833E-04 -.741E-04
0.138E+03 0.543E+02 -.836E+01 -.155E+03 -.825E+02 0.596E+01 0.165E+02 0.283E+02 0.240E+01 0.229E-02 -.947E-04 0.152E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.592E+02 -.193E+02 0.142E-12 0.142E-13 0.444E-14 0.172E+02 0.592E+02 0.193E+02 0.500E-02 0.373E-02 0.478E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73924 10.24121 10.70561 -0.004466 0.023697 -0.010258
6.84234 10.93838 9.36774 0.016506 0.024502 0.012001
7.55235 12.06754 9.50501 -0.002397 -0.027520 -0.037934
5.02249 7.64287 11.25876 -0.014829 -0.025287 -0.007511
24.52329 10.14886 9.69109 -0.004990 -0.016442 0.004234
3.58068 11.95091 10.53732 -0.021407 -0.013732 -0.007671
6.90520 10.37460 8.42708 0.005878 0.001940 -0.000788
8.18340 12.45652 8.69934 -0.023797 -0.001633 0.016914
7.54290 12.64851 10.43176 -0.001143 0.006860 0.011134
5.58639 6.70203 11.33216 -0.013878 0.022460 -0.008868
4.73463 7.96860 12.27119 0.003942 -0.003755 0.000947
4.10900 7.47635 10.66610 0.021702 0.011305 0.014221
25.61219 9.88024 9.69459 0.002534 0.002006 0.007387
24.36900 10.68358 8.72677 -0.007502 0.008551 -0.013921
24.38673 10.84124 10.55238 0.003395 -0.005718 -0.003217
2.50151 11.85180 10.35356 0.026796 0.002328 0.004391
3.73199 12.46000 11.50277 -0.000078 0.003040 0.001651
4.02609 12.56017 9.73353 0.009149 -0.003779 0.009325
5.86120 8.60627 10.61295 0.004435 -0.029485 0.002020
23.82747 8.98419 9.79295 0.000809 0.009638 0.002545
4.13542 10.63222 10.55832 -0.000660 0.011024 0.003397
-----------------------------------------------------------------------------------
total drift: -0.018938 -0.023754 0.015865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7466046932 eV
energy without entropy= -111.7277522072 energy(sigma->0) = -111.74032053
d Force = 0.8397319E-04[ 0.187E-04, 0.149E-03] d Energy = 0.1061618E-03-0.222E-04
d Force = 0.4194474E+00[ 0.422E+00, 0.417E+00] d Ewald = 0.4194480E+00-0.614E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7504013E-04 (-0.5295288E-03)
number of electron 53.9999987 magnetization 1.7420179
augmentation part 2.3918555 magnetization 0.1769950
free energy = -0.111746675274E+03 energy without entropy= -0.111727711263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1968184E-05 (-0.1004965E-04)
number of electron 53.9999987 magnetization 1.7420354
augmentation part 2.3916275 magnetization 0.1752907
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5792
0.5792
free energy = -0.111746673306E+03 energy without entropy= -0.111727976853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 3) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6898496E-05 (-0.5115569E-06)
number of electron 53.9999987 magnetization 1.7420354
augmentation part 2.3916275 magnetization 0.1752907
free energy = -0.111746680204E+03 energy without entropy= -0.111728043994E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3530 2 -59.1173 3 -59.3886 4 -60.0100 5 -59.2667
6 -60.0996 7 -42.5199 8 -42.5373 9 -42.5489 10 -42.2515
11 -42.3157 12 -42.2196 13 -42.1630 14 -41.5075 15 -41.4568
16 -42.3552 17 -42.3664 18 -42.3499 19 -81.0680 20 -79.6937
21 -81.1009
E-fermi : -4.5632 XC(G=0): -0.2850 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9348 1.00000
2 -25.4784 1.00000
3 -24.4468 1.00000
4 -19.3712 1.00000
5 -17.5484 1.00000
6 -17.1589 1.00000
7 -15.7166 1.00000
8 -14.7309 1.00000
9 -13.3683 1.00000
10 -12.2626 1.00000
11 -11.9172 1.00000
12 -11.4300 1.00000
13 -11.3478 1.00000
14 -11.1718 1.00000
15 -10.9404 1.00000
16 -10.7282 1.00000
17 -10.3910 1.00000
18 -10.3531 1.00000
19 -9.5434 1.00000
20 -9.0475 1.00000
21 -8.2023 1.00000
22 -7.8642 1.00000
23 -7.8239 1.00000
24 -7.3529 1.00000
25 -7.2643 1.00000
26 -6.4551 1.00000
27 -5.3932 1.00000
28 -4.6639 0.87182
29 -2.1054 -0.00000
30 -0.7351 -0.00000
31 -0.5917 -0.00000
32 -0.3398 -0.00000
33 -0.2351 -0.00000
34 -0.1143 -0.00000
35 -0.0893 -0.00000
36 0.1270 -0.00000
37 0.1559 -0.00000
38 0.2111 -0.00000
39 0.2570 -0.00000
40 0.2945 -0.00000
41 0.3238 -0.00000
42 0.3442 -0.00000
43 0.4081 -0.00000
44 0.4553 -0.00000
45 0.4570 -0.00000
46 0.5069 -0.00000
47 0.5375 -0.00000
48 0.5595 -0.00000
49 0.5683 -0.00000
50 0.5910 -0.00000
51 0.6167 -0.00000
52 0.6371 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8433 1.00000
2 -25.3882 1.00000
3 -23.5521 1.00000
4 -19.3290 1.00000
5 -17.5194 1.00000
6 -17.1389 1.00000
7 -15.3905 1.00000
8 -14.6593 1.00000
9 -13.2679 1.00000
10 -12.2135 1.00000
11 -11.8513 1.00000
12 -11.3721 1.00000
13 -11.3180 1.00000
14 -11.1350 1.00000
15 -10.9252 1.00000
16 -10.3395 1.00000
17 -10.2584 1.00000
18 -10.0784 1.00000
19 -9.1124 1.00000
20 -8.8564 1.00000
21 -8.0218 1.00000
22 -7.7807 1.00000
23 -7.7360 1.00000
24 -7.3028 1.00000
25 -7.1735 1.00000
26 -4.9887 1.00519
27 -4.4607 0.12299
28 -3.1623 -0.00000
29 -2.0324 -0.00000
30 -0.6202 -0.00000
31 -0.4718 -0.00000
32 -0.2747 -0.00000
33 -0.1341 -0.00000
34 -0.0504 -0.00000
35 0.0894 -0.00000
36 0.1842 -0.00000
37 0.2261 -0.00000
38 0.2783 -0.00000
39 0.2960 -0.00000
40 0.3510 -0.00000
41 0.3969 -0.00000
42 0.4205 -0.00000
43 0.4809 -0.00000
44 0.4901 -0.00000
45 0.5098 -0.00000
46 0.5501 -0.00000
47 0.5918 -0.00000
48 0.5963 -0.00000
49 0.6077 -0.00000
50 0.6363 -0.00000
51 0.6629 -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
19.733 27.539 -0.002 0.011 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.015 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.181 -4.582 -1.697 -1.562 -1.639 0.664 0.502 0.651
-4.582 2.585 1.189 0.969 1.158 -0.421 -0.256 -0.417
-1.697 1.189 5.105 -0.428 -0.459 -1.624 0.140 0.220
-1.562 0.969 -0.428 2.581 -0.498 0.139 -0.580 0.159
-1.639 1.158 -0.459 -0.498 4.986 0.219 0.160 -1.557
0.664 -0.421 -1.624 0.139 0.219 0.543 -0.038 -0.091
0.502 -0.256 0.140 -0.580 0.160 -0.038 0.154 -0.044
0.651 -0.417 0.220 0.159 -1.557 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.354 0.288 0.068 0.257 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.160 0.564 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1065.23515 1796.41900 172.96178 191.27421 -319.44387 -337.12627
Hartree 1714.13455 2187.32014 1035.91886 99.21853 -261.91051 -239.50739
E(xc) -214.43464 -213.26475 -214.38728 0.70980 0.05084 -0.38485
Local -3345.28356 -4522.10833 -1802.82151 -283.83235 579.67472 570.03013
n-local -85.98874 -84.41643 -95.20904 -1.73116 -3.02046 -1.38726
augment 13.15750 12.12096 16.50468 0.24770 0.59531 0.25892
Kinetic 848.88051 820.07791 882.61556 -5.79203 3.96869 8.06764
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3550895 -2.9073539 -3.4728080 0.0947047 -0.0852774 -0.0490814
in kB -0.4479540 -0.3881747 -0.4636712 0.0126445 -0.0113858 -0.0065531
external PRESSURE = -0.4332666 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.601E+02 -.821E+02 0.973E+02 0.607E+02 0.803E+02 -.785E+00 -.612E+00 0.183E+01 -.282E-02 -.153E-02 -.415E-02
-.466E+02 0.306E+02 0.745E+02 0.449E+02 -.322E+02 -.735E+02 0.164E+01 0.161E+01 -.104E+01 -.500E-02 -.442E-03 -.545E-02
-.123E+03 -.129E+03 0.189E+02 0.123E+03 0.130E+03 -.189E+02 -.684E+00 -.547E+00 -.200E-01 0.534E-02 0.914E-02 0.344E-02
0.678E+02 0.170E+03 -.789E+02 -.719E+02 -.175E+03 0.818E+02 0.413E+01 0.510E+01 -.295E+01 -.152E-02 -.390E-02 0.284E-02
-.462E+02 -.115E+03 0.106E+02 0.472E+02 0.119E+03 -.109E+02 -.957E+00 -.430E+01 0.259E+00 -.517E-02 -.105E-01 0.591E-03
0.112E+03 -.163E+03 -.530E+01 -.115E+03 0.169E+03 0.512E+01 0.308E+01 -.641E+01 0.184E+00 -.142E-02 0.219E-02 -.498E-02
-.168E+02 0.287E+02 0.681E+02 0.171E+02 -.316E+02 -.728E+02 -.327E+00 0.287E+01 0.475E+01 -.110E-02 -.250E-03 -.193E-02
-.477E+02 -.336E+02 0.456E+02 0.510E+02 0.356E+02 -.498E+02 -.329E+01 -.201E+01 0.420E+01 0.116E-02 0.112E-02 -.278E-03
-.208E+02 -.489E+02 -.456E+02 0.207E+02 0.519E+02 0.504E+02 0.247E-01 -.303E+01 -.484E+01 0.117E-02 0.670E-03 -.101E-03
-.265E+02 0.751E+02 -.132E+02 0.294E+02 -.799E+02 0.135E+02 -.291E+01 0.489E+01 -.384E+00 0.487E-03 -.102E-02 0.971E-03
0.229E+02 0.843E+01 -.728E+02 -.244E+02 -.685E+01 0.780E+02 0.150E+01 -.159E+01 -.517E+01 -.104E-02 -.795E-03 0.512E-03
0.609E+02 0.380E+02 0.257E+02 -.656E+02 -.388E+02 -.287E+02 0.469E+01 0.863E+00 0.302E+01 -.999E-03 -.124E-02 -.497E-03
-.598E+02 0.486E+01 0.102E+01 0.647E+02 -.609E+01 -.998E+00 -.493E+01 0.122E+01 -.126E-01 -.277E-02 -.598E-03 0.193E-03
0.743E+01 -.378E+02 0.531E+02 -.820E+01 0.403E+02 -.577E+02 0.762E+00 -.252E+01 0.462E+01 -.156E-03 -.172E-02 0.208E-02
0.665E+01 -.462E+02 -.454E+02 -.733E+01 0.495E+02 0.496E+02 0.682E+00 -.329E+01 -.414E+01 -.138E-03 -.192E-02 -.144E-02
0.771E+02 -.137E+02 0.104E+02 -.827E+02 0.132E+02 -.114E+02 0.560E+01 0.496E+00 0.956E+00 -.142E-02 -.728E-04 -.731E-03
0.803E+01 -.508E+02 -.593E+02 -.731E+01 0.534E+02 0.643E+02 -.724E+00 -.262E+01 -.491E+01 -.231E-03 0.111E-02 -.462E-03
-.439E+01 -.584E+02 0.466E+02 0.662E+01 0.615E+02 -.507E+02 -.222E+01 -.313E+01 0.409E+01 -.593E-03 -.353E-04 -.137E-02
-.153E+03 0.118E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.258E+02 0.749E+01 0.196E+02 -.245E-02 -.347E-02 -.310E-02
0.123E+03 0.169E+03 -.138E+02 -.144E+03 -.205E+03 0.169E+02 0.212E+02 0.364E+02 -.315E+01 -.658E-02 0.841E-02 -.646E-03
0.138E+03 0.543E+02 -.835E+01 -.155E+03 -.825E+02 0.596E+01 0.165E+02 0.283E+02 0.240E+01 -.136E-01 -.549E-02 -.947E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.592E+02 -.193E+02 0.568E-13 0.711E-13 -.480E-13 0.172E+02 0.592E+02 0.193E+02 -.389E-01 -.103E-01 -.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73934 10.24139 10.70542 -0.003175 0.017091 -0.005747
6.84287 10.93843 9.36771 0.000830 -0.003183 0.005394
7.55221 12.06736 9.50460 0.010021 0.003572 -0.019727
5.02236 7.64271 11.25859 -0.011364 -0.013538 -0.001537
24.52323 10.14861 9.69107 -0.005064 -0.007992 -0.000210
3.58041 11.95098 10.53760 -0.005193 -0.008530 -0.001959
6.90599 10.37412 8.42727 0.005724 0.004136 0.002027
8.18321 12.45649 8.69917 -0.021022 -0.000909 0.013146
7.54253 12.64893 10.43152 -0.001666 -0.000575 -0.000651
5.58591 6.70183 11.33129 -0.011245 0.017508 -0.008543
4.73529 7.96838 12.27139 0.003950 -0.006316 -0.002534
4.10871 7.47706 10.66641 0.015690 0.009511 0.010704
25.61226 9.88038 9.69454 0.002539 0.001042 0.007385
24.36877 10.68344 8.72664 -0.006428 0.006496 -0.011111
24.38651 10.84104 10.55229 0.003830 -0.005566 -0.002110
2.50172 11.85196 10.35341 0.015321 0.000319 0.002520
3.73146 12.45972 11.50346 -0.001589 0.001372 -0.002462
4.02629 12.56072 9.73433 0.007482 -0.004800 0.010478
5.86123 8.60617 10.61287 0.004098 -0.023821 0.000364
23.82770 8.98394 9.79295 -0.001039 0.004102 0.003220
4.13551 10.63244 10.55842 -0.001701 0.010081 0.001355
-----------------------------------------------------------------------------------
total drift: -0.018447 -0.023633 0.016161
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7466802041 eV
energy without entropy= -111.7280439937 energy(sigma->0) = -111.74046813
d Force = 0.7521185E-04[ 0.549E-04, 0.955E-04] d Energy = 0.7551086E-04-0.299E-06
d Force = 0.4124471E-01[ 0.414E-01, 0.411E-01] d Ewald = 0.4124470E-01 0.955E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000076 1 .order -0.000075 -0.000096 -0.000055
(g-gl).g = 0.283E-03 g.g = 0.532E-03 gl.gl = 0.642E-03
g(Force) = 0.532E-03 g(Stress)= 0.000E+00 ortho = 0.581E-04
gamma = 0.44158
trial = 0.17140
opt step = 0.40271 (harmonic = 0.40271) maximal distance =0.00186627
next E = -111.746717 (d E = -0.00011)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3640961E-04 (-0.9584142E-03)
number of electron 53.9999985 magnetization 1.7415230
augmentation part 2.3925645 magnetization 0.1837271
free energy = -0.111746709715E+03 energy without entropy= -0.111726851631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1293573E-03 (-0.3683564E-04)
number of electron 53.9999985 magnetization 1.7417955
augmentation part 2.3907082 magnetization 0.1655496
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3387
0.3387
free energy = -0.111746580358E+03 energy without entropy= -0.111729422273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6934988E-04 (-0.1018786E-04)
number of electron 53.9999985 magnetization 1.7420808
augmentation part 2.3912143 magnetization 0.1689070
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5211
0.5211 0.5211
free energy = -0.111746649708E+03 energy without entropy= -0.111728709615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3799412E-04 (-0.5417605E-05)
number of electron 53.9999985 magnetization 1.7418619
augmentation part 2.3926663 magnetization 0.1857411
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7802
1.5682 0.3862 0.3862
free energy = -0.111746687702E+03 energy without entropy= -0.111726668297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3461379E-05 (-0.2184679E-05)
number of electron 53.9999985 magnetization 1.7418619
augmentation part 2.3926663 magnetization 0.1857411
free energy = -0.111746684241E+03 energy without entropy= -0.111727965601E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3544 2 -59.1157 3 -59.3875 4 -60.0087 5 -59.2668
6 -60.1000 7 -42.5188 8 -42.5386 9 -42.5445 10 -42.2539
11 -42.3140 12 -42.2220 13 -42.1628 14 -41.5051 15 -41.4562
16 -42.3603 17 -42.3641 18 -42.3503 19 -81.0671 20 -79.6931
21 -81.1025
E-fermi : -4.5630 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 -25.9339 1.00000
2 -25.4777 1.00000
3 -24.4478 1.00000
4 -19.3747 1.00000
5 -17.5491 1.00000
6 -17.1595 1.00000
7 -15.7154 1.00000
8 -14.7293 1.00000
9 -13.3679 1.00000
10 -12.2619 1.00000
11 -11.9183 1.00000
12 -11.4298 1.00000
13 -11.3497 1.00000
14 -11.1715 1.00000
15 -10.9423 1.00000
16 -10.7280 1.00000
17 -10.3921 1.00000
18 -10.3523 1.00000
19 -9.5434 1.00000
20 -9.0462 1.00000
21 -8.2015 1.00000
22 -7.8644 1.00000
23 -7.8246 1.00000
24 -7.3544 1.00000
25 -7.2651 1.00000
26 -6.4537 1.00000
27 -5.3923 1.00000
28 -4.6634 0.87121
29 -2.1025 -0.00000
30 -0.7352 -0.00000
31 -0.5926 -0.00000
32 -0.3398 -0.00000
33 -0.2347 -0.00000
34 -0.1140 -0.00000
35 -0.0911 -0.00000
36 0.1252 -0.00000
37 0.1549 -0.00000
38 0.2109 -0.00000
39 0.2553 -0.00000
40 0.2935 -0.00000
41 0.3202 -0.00000
42 0.3424 -0.00000
43 0.4075 -0.00000
44 0.4530 -0.00000
45 0.4558 -0.00000
46 0.5026 -0.00000
47 0.5343 -0.00000
48 0.5580 -0.00000
49 0.5637 -0.00000
50 0.5911 -0.00000
51 0.6133 -0.00000
52 0.6381 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8424 1.00000
2 -25.3876 1.00000
3 -23.5533 1.00000
4 -19.3324 1.00000
5 -17.5201 1.00000
6 -17.1394 1.00000
7 -15.3894 1.00000
8 -14.6576 1.00000
9 -13.2674 1.00000
10 -12.2129 1.00000
11 -11.8523 1.00000
12 -11.3722 1.00000
13 -11.3196 1.00000
14 -11.1347 1.00000
15 -10.9272 1.00000
16 -10.3405 1.00000
17 -10.2575 1.00000
18 -10.0783 1.00000
19 -9.1124 1.00000
20 -8.8551 1.00000
21 -8.0210 1.00000
22 -7.7813 1.00000
23 -7.7367 1.00000
24 -7.3045 1.00000
25 -7.1739 1.00000
26 -4.9876 1.00527
27 -4.4607 0.12352
28 -3.1624 -0.00000
29 -2.0294 -0.00000
30 -0.6207 -0.00000
31 -0.4702 -0.00000
32 -0.2744 -0.00000
33 -0.1329 -0.00000
34 -0.0493 -0.00000
35 0.0917 -0.00000
36 0.1869 -0.00000
37 0.2307 -0.00000
38 0.2810 -0.00000
39 0.3001 -0.00000
40 0.3561 -0.00000
41 0.4001 -0.00000
42 0.4244 -0.00000
43 0.4833 -0.00000
44 0.4965 -0.00000
45 0.5136 -0.00000
46 0.5545 -0.00000
47 0.5967 -0.00000
48 0.6015 -0.00000
49 0.6133 -0.00000
50 0.6391 -0.00000
51 0.6697 -0.00000
52 0.6856 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
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total augmentation occupancy for first ion, spin component: 1
9.172 -4.577 -1.692 -1.559 -1.640 0.662 0.501 0.651
-4.577 2.582 1.186 0.966 1.158 -0.420 -0.256 -0.417
-1.692 1.186 5.099 -0.428 -0.459 -1.621 0.140 0.220
-1.559 0.966 -0.428 2.576 -0.500 0.139 -0.579 0.159
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0.662 -0.420 -1.621 0.139 0.219 0.542 -0.038 -0.091
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total augmentation occupancy for first ion, spin component: 2
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-0.047 0.255 0.159 0.562 0.131 -0.006 -0.050 -0.003
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1065.26070 1796.58624 172.71295 191.25292 -319.30142 -337.34619
Hartree 1714.08999 2187.35750 1035.84471 99.17661 -261.79345 -239.65986
E(xc) -214.43691 -213.26546 -214.38970 0.70945 0.05115 -0.38513
Local -3345.23186 -4522.27786 -1802.53485 -283.74609 579.41580 570.40195
n-local -85.99743 -84.43705 -95.21625 -1.72977 -3.01884 -1.39112
augment 13.15784 12.12236 16.50575 0.24716 0.59505 0.25946
Kinetic 848.90114 820.09194 882.64144 -5.78376 3.96106 8.07931
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3123846 -2.8781802 -3.4917870 0.1265377 -0.0906524 -0.0415632
in kB -0.4422523 -0.3842796 -0.4662052 0.0168947 -0.0121034 -0.0055493
external PRESSURE = -0.4309124 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.600E+02 -.820E+02 0.973E+02 0.606E+02 0.802E+02 -.788E+00 -.627E+00 0.183E+01 -.236E-03 0.341E-03 -.218E-02
-.465E+02 0.307E+02 0.745E+02 0.449E+02 -.324E+02 -.734E+02 0.162E+01 0.159E+01 -.104E+01 0.201E-02 0.114E-02 -.295E-02
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0.678E+02 0.170E+03 -.788E+02 -.719E+02 -.175E+03 0.818E+02 0.413E+01 0.511E+01 -.295E+01 -.157E-02 -.292E-02 0.567E-03
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0.112E+03 -.163E+03 -.534E+01 -.115E+03 0.169E+03 0.516E+01 0.310E+01 -.640E+01 0.184E+00 -.233E-02 0.194E-02 -.117E-02
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-.478E+02 -.337E+02 0.456E+02 0.510E+02 0.357E+02 -.498E+02 -.329E+01 -.202E+01 0.420E+01 0.625E-04 -.480E-04 -.310E-03
-.208E+02 -.489E+02 -.455E+02 0.207E+02 0.519E+02 0.503E+02 0.260E-01 -.303E+01 -.483E+01 0.234E-03 0.130E-03 -.332E-03
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0.228E+02 0.844E+01 -.728E+02 -.243E+02 -.686E+01 0.780E+02 0.149E+01 -.159E+01 -.517E+01 -.606E-03 -.450E-03 0.175E-03
0.609E+02 0.379E+02 0.257E+02 -.656E+02 -.388E+02 -.287E+02 0.470E+01 0.858E+00 0.302E+01 -.402E-03 -.662E-03 -.210E-03
-.598E+02 0.484E+01 0.102E+01 0.647E+02 -.606E+01 -.100E+01 -.493E+01 0.122E+01 -.125E-01 -.118E-02 -.495E-03 0.134E-03
0.744E+01 -.378E+02 0.531E+02 -.821E+01 0.403E+02 -.577E+02 0.762E+00 -.252E+01 0.462E+01 -.165E-03 -.749E-03 0.798E-03
0.667E+01 -.462E+02 -.454E+02 -.735E+01 0.495E+02 0.496E+02 0.683E+00 -.329E+01 -.414E+01 -.184E-03 -.857E-03 -.465E-03
0.771E+02 -.137E+02 0.104E+02 -.827E+02 0.132E+02 -.114E+02 0.561E+01 0.496E+00 0.960E+00 -.711E-03 0.147E-03 -.144E-03
0.806E+01 -.508E+02 -.594E+02 -.734E+01 0.534E+02 0.643E+02 -.722E+00 -.261E+01 -.491E+01 -.375E-03 0.548E-03 -.171E-03
-.442E+01 -.584E+02 0.465E+02 0.665E+01 0.615E+02 -.506E+02 -.222E+01 -.313E+01 0.409E+01 -.417E-03 0.235E-03 -.582E-03
-.153E+03 0.118E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.258E+02 0.749E+01 0.196E+02 -.599E-03 -.362E-02 -.214E-02
0.123E+03 0.169E+03 -.138E+02 -.144E+03 -.205E+03 0.169E+02 0.212E+02 0.365E+02 -.315E+01 0.306E-02 0.964E-03 0.303E-03
0.138E+03 0.542E+02 -.835E+01 -.155E+03 -.825E+02 0.596E+01 0.165E+02 0.283E+02 0.239E+01 -.551E-02 -.282E-03 -.204E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.592E+02 -.193E+02 -.142E-12 0.568E-13 0.320E-13 0.172E+02 0.592E+02 0.193E+02 -.112E-01 -.104E-01 -.116E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73948 10.24164 10.70517 -0.003202 0.004540 -0.004763
6.84358 10.93850 9.36768 -0.025029 -0.042206 -0.003574
7.55201 12.06712 9.50405 0.030000 0.050302 0.008935
5.02219 7.64249 11.25834 -0.006417 0.002039 0.008660
24.52315 10.14827 9.69104 -0.003313 -0.001488 -0.005860
3.58005 11.95108 10.53798 0.017498 -0.000434 0.005390
6.90706 10.37348 8.42752 0.005080 0.005610 0.004761
8.18296 12.45645 8.69894 -0.016482 0.000767 0.007789
7.54204 12.64950 10.43121 -0.001814 -0.010954 -0.017312
5.58526 6.70156 11.33013 -0.007438 0.010243 -0.008218
4.73619 7.96809 12.27167 0.004422 -0.010026 -0.007202
4.10831 7.47803 10.66683 0.006850 0.007139 0.005645
25.61234 9.88057 9.69448 0.001548 0.001208 0.007093
24.36845 10.68325 8.72646 -0.005117 0.003058 -0.005998
24.38622 10.84077 10.55217 0.004114 -0.005680 -0.001803
2.50200 11.85217 10.35321 -0.000687 -0.002558 -0.000379
3.73074 12.45933 11.50439 -0.003697 -0.000958 -0.007906
4.02656 12.56145 9.73540 0.005576 -0.006534 0.012445
5.86126 8.60602 10.61277 0.004028 -0.013637 -0.000314
23.82800 8.98360 9.79296 -0.003866 0.001800 0.003288
4.13564 10.63275 10.55856 -0.002057 0.007768 -0.000677
-----------------------------------------------------------------------------------
total drift: -0.020461 -0.022007 0.015963
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7466842405 eV
energy without entropy= -111.7279656012 energy(sigma->0) = -111.74044469
d Force = 0.3320000E-04[-0.766E-05, 0.741E-04] d Energy = 0.4036455E-05 0.292E-04
d Force = 0.5602219E-01[ 0.562E-01, 0.558E-01] d Ewald = 0.5602217E-01 0.235E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7347878E-04 (-0.7513072E-03)
number of electron 53.9999984 magnetization 1.7418010
augmentation part 2.3920303 magnetization 0.1764409
free energy = -0.111746761181E+03 energy without entropy= -0.111727865206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7352487E-05 (-0.1472974E-04)
number of electron 53.9999984 magnetization 1.7416839
augmentation part 2.3919479 magnetization 0.1768986
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9458
0.9458
free energy = -0.111746768533E+03 energy without entropy= -0.111727852743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3712986E-05 (-0.1092446E-05)
number of electron 53.9999984 magnetization 1.7416839
augmentation part 2.3919479 magnetization 0.1768986
free energy = -0.111746764820E+03 energy without entropy= -0.111728624830E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3561 2 -59.1181 3 -59.3890 4 -60.0077 5 -59.2659
6 -60.1004 7 -42.5215 8 -42.5457 9 -42.5450 10 -42.2565
11 -42.3141 12 -42.2259 13 -42.1613 14 -41.5019 15 -41.4554
16 -42.3633 17 -42.3647 18 -42.3506 19 -81.0651 20 -79.6894
21 -81.1038
E-fermi : -4.5627 XC(G=0): -0.2859 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9332 1.00000
2 -25.4773 1.00000
3 -24.4466 1.00000
4 -19.3745 1.00000
5 -17.5499 1.00000
6 -17.1603 1.00000
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8 -14.7326 1.00000
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16 -10.7265 1.00000
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19 -9.5417 1.00000
20 -9.0490 1.00000
21 -8.2019 1.00000
22 -7.8646 1.00000
23 -7.8250 1.00000
24 -7.3537 1.00000
25 -7.2654 1.00000
26 -6.4505 1.00000
27 -5.3895 1.00000
28 -4.6640 0.87360
29 -2.1062 -0.00000
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31 -0.5927 -0.00000
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48 0.5588 -0.00000
49 0.5629 -0.00000
50 0.5919 -0.00000
51 0.6144 -0.00000
52 0.6405 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8417 1.00000
2 -25.3873 1.00000
3 -23.5534 1.00000
4 -19.3322 1.00000
5 -17.5208 1.00000
6 -17.1402 1.00000
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10 -12.2125 1.00000
11 -11.8548 1.00000
12 -11.3728 1.00000
13 -11.3211 1.00000
14 -11.1353 1.00000
15 -10.9291 1.00000
16 -10.3399 1.00000
17 -10.2560 1.00000
18 -10.0772 1.00000
19 -9.1111 1.00000
20 -8.8582 1.00000
21 -8.0208 1.00000
22 -7.7811 1.00000
23 -7.7378 1.00000
24 -7.3039 1.00000
25 -7.1741 1.00000
26 -4.9854 1.00544
27 -4.4594 0.12096
28 -3.1637 -0.00000
29 -2.0330 -0.00000
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48 0.5963 -0.00000
49 0.6063 -0.00000
50 0.6337 -0.00000
51 0.6626 -0.00000
52 0.6815 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.007
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0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
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pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1065.21342 1796.59436 172.66162 191.11350 -319.18619 -337.63801
Hartree 1713.90969 2187.49403 1035.88829 99.12310 -261.70643 -239.81086
E(xc) -214.43940 -213.26669 -214.39311 0.70864 0.05092 -0.38555
Local -3344.96344 -4522.44617 -1802.59304 -283.59522 579.21346 570.80344
n-local -85.97355 -84.44102 -95.20300 -1.73689 -3.01342 -1.39710
augment 13.14911 12.11901 16.50244 0.25061 0.59364 0.26272
Kinetic 848.84866 820.07898 882.67672 -5.74121 3.95447 8.11795
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3113624 -2.9233541 -3.5159412 0.1225172 -0.0935508 -0.0474198
in kB -0.4421158 -0.3903110 -0.4694301 0.0163579 -0.0124904 -0.0063312
external PRESSURE = -0.4339523 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
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0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.599E+02 -.819E+02 0.973E+02 0.606E+02 0.801E+02 -.807E+00 -.663E+00 0.180E+01 -.545E-02 -.340E-02 -.103E-01
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-.462E+02 -.115E+03 0.107E+02 0.472E+02 0.119E+03 -.109E+02 -.955E+00 -.429E+01 0.256E+00 -.196E-01 -.433E-01 0.564E-02
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-.265E+02 0.751E+02 -.131E+02 0.294E+02 -.800E+02 0.134E+02 -.291E+01 0.490E+01 -.375E+00 0.228E-03 -.338E-02 0.120E-02
0.228E+02 0.844E+01 -.728E+02 -.242E+02 -.686E+01 0.780E+02 0.149E+01 -.159E+01 -.517E+01 -.268E-02 -.282E-02 0.201E-02
0.610E+02 0.379E+02 0.257E+02 -.657E+02 -.387E+02 -.287E+02 0.471E+01 0.853E+00 0.302E+01 -.289E-02 -.307E-02 -.959E-03
-.598E+02 0.481E+01 0.102E+01 0.647E+02 -.603E+01 -.997E+00 -.493E+01 0.122E+01 -.130E-01 -.873E-02 -.317E-02 0.462E-03
0.745E+01 -.378E+02 0.530E+02 -.822E+01 0.403E+02 -.577E+02 0.763E+00 -.252E+01 0.461E+01 -.971E-03 -.640E-02 0.597E-02
0.668E+01 -.462E+02 -.454E+02 -.735E+01 0.495E+02 0.496E+02 0.683E+00 -.329E+01 -.414E+01 -.136E-02 -.712E-02 -.409E-02
0.771E+02 -.137E+02 0.105E+02 -.828E+02 0.132E+02 -.114E+02 0.561E+01 0.496E+00 0.964E+00 -.368E-02 0.827E-03 -.107E-02
0.809E+01 -.508E+02 -.594E+02 -.737E+01 0.534E+02 0.643E+02 -.720E+00 -.261E+01 -.491E+01 -.263E-02 0.319E-02 0.140E-03
-.444E+01 -.584E+02 0.465E+02 0.668E+01 0.616E+02 -.506E+02 -.223E+01 -.314E+01 0.408E+01 -.229E-02 0.202E-02 -.279E-02
-.153E+03 0.118E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.258E+02 0.748E+01 0.196E+02 -.510E-02 -.216E-01 -.120E-01
0.123E+03 0.169E+03 -.138E+02 -.144E+03 -.205E+03 0.170E+02 0.212E+02 0.365E+02 -.316E+01 0.488E-03 0.110E-01 -.995E-03
0.138E+03 0.543E+02 -.833E+01 -.155E+03 -.825E+02 0.596E+01 0.165E+02 0.283E+02 0.238E+01 -.380E-01 -.661E-02 -.190E-01
-----------------------------------------------------------------------------------------------
-.171E+02 -.591E+02 -.192E+02 0.568E-13 -.853E-13 0.178E-14 0.172E+02 0.592E+02 0.193E+02 -.929E-01 -.614E-01 -.703E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73957 10.24191 10.70490 -0.000586 -0.008736 0.004648
6.84394 10.93811 9.36762 -0.013414 -0.020766 -0.001535
7.55216 12.06744 9.50367 0.004980 0.022666 0.020520
5.02197 7.64232 11.25823 0.001552 0.015761 0.011429
24.52305 10.14796 9.69096 -0.003381 0.011724 -0.012755
3.57992 11.95116 10.53837 0.025986 0.003272 0.009019
6.90804 10.37298 8.42779 0.005334 0.003410 0.000324
8.18257 12.45641 8.69882 -0.004416 0.007840 -0.005816
7.54159 12.64988 10.43075 -0.001429 -0.009614 -0.017638
5.58461 6.70143 11.32904 -0.003485 0.001619 -0.006957
4.73701 7.96772 12.27184 0.003030 -0.010623 -0.005777
4.10804 7.47894 10.66725 -0.003404 0.004496 0.000158
25.61243 9.88074 9.69450 0.001258 -0.000383 0.006989
24.36813 10.68311 8.72625 -0.003211 0.000522 -0.002391
24.38601 10.84048 10.55205 0.004894 -0.004526 0.000376
2.50223 11.85233 10.35303 -0.008822 -0.003666 -0.002077
3.73008 12.45898 11.50512 -0.003824 -0.001131 -0.008663
4.02686 12.56202 9.73646 0.005607 -0.005487 0.010840
5.86133 8.60575 10.61268 0.002214 -0.000731 -0.002020
23.82822 8.98333 9.79300 -0.007370 -0.009942 0.004384
4.13572 10.63309 10.55867 -0.001513 0.004297 -0.003054
-----------------------------------------------------------------------------------
total drift: -0.021445 -0.023748 0.018252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7467648202 eV
energy without entropy= -111.7286248298 energy(sigma->0) = -111.74071816
d Force = 0.5887840E-04[ 0.337E-04, 0.841E-04] d Energy = 0.8057966E-04-0.217E-04
d Force = 0.9049936E-01[ 0.907E-01, 0.903E-01] d Ewald = 0.9049933E-01 0.348E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000081 1 .order -0.000059 -0.000084 -0.000034
(g-gl).g = 0.491E-03 g.g = 0.417E-03 gl.gl = 0.532E-03
g(Force) = 0.417E-03 g(Stress)= 0.000E+00 ortho =-0.331E-04
gamma = 0.92321
trial = 0.21766
opt step = 0.36318 (harmonic = 0.36318) maximal distance =0.00177183
next E = -111.746754 (d E = -0.00007)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2644174E-06 (-0.3373112E-03)
number of electron 53.9999984 magnetization 1.7419283
augmentation part 2.3917705 magnetization 0.1732926
free energy = -0.111746768269E+03 energy without entropy= -0.111728278356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1282034E-04 (-0.1035571E-04)
number of electron 53.9999984 magnetization 1.7417765
augmentation part 2.3926060 magnetization 0.1830362
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2256
0.2256
free energy = -0.111746781089E+03 energy without entropy= -0.111727016292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1389412E-04 (-0.2090552E-05)
number of electron 53.9999984 magnetization 1.7416018
augmentation part 2.3921275 magnetization 0.1783155
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
0.9414 0.3533
free energy = -0.111746767195E+03 energy without entropy= -0.111727669244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4595227E-05 (-0.2252550E-05)
number of electron 53.9999984 magnetization 1.7416018
augmentation part 2.3921275 magnetization 0.1783155
free energy = -0.111746771790E+03 energy without entropy= -0.111728971140E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3570 2 -59.1187 3 -59.3893 4 -60.0060 5 -59.2663
6 -60.1002 7 -42.5225 8 -42.5497 9 -42.5458 10 -42.2579
11 -42.3140 12 -42.2275 13 -42.1612 14 -41.4990 15 -41.4565
16 -42.3650 17 -42.3642 18 -42.3512 19 -81.0641 20 -79.6885
21 -81.1054
E-fermi : -4.5624 XC(G=0): -0.2864 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9330 1.00000
2 -25.4771 1.00000
3 -24.4472 1.00000
4 -19.3740 1.00000
5 -17.5502 1.00000
6 -17.1605 1.00000
7 -15.7124 1.00000
8 -14.7343 1.00000
9 -13.3687 1.00000
10 -12.2612 1.00000
11 -11.9218 1.00000
12 -11.4304 1.00000
13 -11.3520 1.00000
14 -11.1722 1.00000
15 -10.9452 1.00000
16 -10.7265 1.00000
17 -10.3907 1.00000
18 -10.3503 1.00000
19 -9.5416 1.00000
20 -9.0506 1.00000
21 -8.2020 1.00000
22 -7.8646 1.00000
23 -7.8251 1.00000
24 -7.3530 1.00000
25 -7.2658 1.00000
26 -6.4500 1.00000
27 -5.3885 1.00000
28 -4.6642 0.87519
29 -2.1082 -0.00000
30 -0.7353 -0.00000
31 -0.5926 -0.00000
32 -0.3393 -0.00000
33 -0.2355 -0.00000
34 -0.1152 -0.00000
35 -0.0914 -0.00000
36 0.1277 -0.00000
37 0.1591 -0.00000
38 0.2140 -0.00000
39 0.2562 -0.00000
40 0.2960 -0.00000
41 0.3244 -0.00000
42 0.3455 -0.00000
43 0.4061 -0.00000
44 0.4534 -0.00000
45 0.4549 -0.00000
46 0.5027 -0.00000
47 0.5359 -0.00000
48 0.5590 -0.00000
49 0.5638 -0.00000
50 0.5911 -0.00000
51 0.6142 -0.00000
52 0.6421 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8413 1.00000
2 -25.3871 1.00000
3 -23.5540 1.00000
4 -19.3317 1.00000
5 -17.5211 1.00000
6 -17.1405 1.00000
7 -15.3864 1.00000
8 -14.6626 1.00000
9 -13.2682 1.00000
10 -12.2122 1.00000
11 -11.8560 1.00000
12 -11.3729 1.00000
13 -11.3219 1.00000
14 -11.1354 1.00000
15 -10.9301 1.00000
16 -10.3392 1.00000
17 -10.2557 1.00000
18 -10.0769 1.00000
19 -9.1109 1.00000
20 -8.8600 1.00000
21 -8.0205 1.00000
22 -7.7808 1.00000
23 -7.7384 1.00000
24 -7.3034 1.00000
25 -7.1743 1.00000
26 -4.9849 1.00547
27 -4.4585 0.11934
28 -3.1641 -0.00000
29 -2.0350 -0.00000
30 -0.6212 -0.00000
31 -0.4698 -0.00000
32 -0.2741 -0.00000
33 -0.1314 -0.00000
34 -0.0486 -0.00000
35 0.0911 -0.00000
36 0.1776 -0.00000
37 0.2262 -0.00000
38 0.2802 -0.00000
39 0.2970 -0.00000
40 0.3459 -0.00000
41 0.3986 -0.00000
42 0.4172 -0.00000
43 0.4804 -0.00000
44 0.4897 -0.00000
45 0.5106 -0.00000
46 0.5433 -0.00000
47 0.5861 -0.00000
48 0.5947 -0.00000
49 0.6028 -0.00000
50 0.6325 -0.00000
51 0.6603 -0.00000
52 0.6805 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.168 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.166 -4.573 -1.681 -1.559 -1.639 0.658 0.501 0.651
-4.573 2.580 1.179 0.967 1.159 -0.417 -0.256 -0.417
-1.681 1.179 5.088 -0.429 -0.458 -1.617 0.140 0.219
-1.559 0.967 -0.429 2.578 -0.501 0.139 -0.579 0.160
-1.639 1.159 -0.458 -0.501 4.987 0.219 0.160 -1.557
0.658 -0.417 -1.617 0.139 0.219 0.541 -0.038 -0.091
0.501 -0.256 0.140 -0.579 0.160 -0.038 0.154 -0.044
0.651 -0.417 0.219 0.160 -1.557 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.256 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.159 0.563 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1065.18185 1796.59959 172.62725 191.02017 -319.10912 -337.83302
Hartree 1713.80061 2187.59117 1035.92178 99.08954 -261.65720 -239.89865
E(xc) -214.44151 -213.26793 -214.39558 0.70821 0.05061 -0.38555
Local -3344.79307 -4522.55889 -1802.62952 -283.49947 579.09712 571.04075
n-local -85.96179 -84.44504 -95.19755 -1.74170 -3.00713 -1.40476
augment 13.14415 12.11730 16.50158 0.25310 0.59150 0.26719
Kinetic 848.82068 820.07138 882.70986 -5.71243 3.93834 8.16178
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3049305 -2.9482578 -3.5180324 0.1174342 -0.0958891 -0.0522516
in kB -0.4412571 -0.3936360 -0.4697093 0.0156792 -0.0128026 -0.0069764
external PRESSURE = -0.4348675 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.598E+02 -.819E+02 0.973E+02 0.605E+02 0.801E+02 -.819E+00 -.687E+00 0.178E+01 -.646E-02 -.501E-02 -.151E-01
-.467E+02 0.307E+02 0.744E+02 0.450E+02 -.323E+02 -.733E+02 0.163E+01 0.161E+01 -.105E+01 0.156E-01 0.136E-01 -.294E-01
-.123E+03 -.129E+03 0.189E+02 0.123E+03 0.130E+03 -.189E+02 -.695E+00 -.550E+00 0.377E-02 0.156E-01 0.180E-01 -.116E-01
0.678E+02 0.169E+03 -.788E+02 -.720E+02 -.175E+03 0.818E+02 0.413E+01 0.511E+01 -.294E+01 -.132E-01 -.263E-01 0.518E-02
-.462E+02 -.115E+03 0.107E+02 0.472E+02 0.119E+03 -.110E+02 -.955E+00 -.429E+01 0.258E+00 -.317E-01 -.681E-01 0.837E-02
0.112E+03 -.163E+03 -.539E+01 -.115E+03 0.169E+03 0.522E+01 0.311E+01 -.640E+01 0.185E+00 -.246E-01 0.198E-01 -.792E-02
-.169E+02 0.288E+02 0.681E+02 0.172E+02 -.316E+02 -.728E+02 -.335E+00 0.288E+01 0.475E+01 0.147E-02 -.605E-03 -.727E-02
-.478E+02 -.337E+02 0.457E+02 0.511E+02 0.357E+02 -.499E+02 -.330E+01 -.202E+01 0.421E+01 0.288E-02 0.261E-02 -.245E-02
-.207E+02 -.489E+02 -.455E+02 0.207E+02 0.519E+02 0.503E+02 0.313E-01 -.303E+01 -.483E+01 0.388E-02 0.508E-02 -.136E-02
-.265E+02 0.751E+02 -.130E+02 0.294E+02 -.800E+02 0.134E+02 -.291E+01 0.490E+01 -.371E+00 -.449E-03 -.475E-02 0.114E-02
0.227E+02 0.845E+01 -.728E+02 -.242E+02 -.687E+01 0.780E+02 0.148E+01 -.159E+01 -.518E+01 -.369E-02 -.491E-02 0.267E-02
0.610E+02 0.379E+02 0.257E+02 -.657E+02 -.387E+02 -.287E+02 0.471E+01 0.850E+00 0.303E+01 -.382E-02 -.448E-02 -.815E-03
-.598E+02 0.480E+01 0.102E+01 0.647E+02 -.601E+01 -.994E+00 -.493E+01 0.122E+01 -.132E-01 -.130E-01 -.518E-02 0.595E-03
0.746E+01 -.378E+02 0.530E+02 -.823E+01 0.403E+02 -.576E+02 0.763E+00 -.252E+01 0.461E+01 -.185E-02 -.991E-02 0.846E-02
0.668E+01 -.462E+02 -.454E+02 -.736E+01 0.495E+02 0.496E+02 0.684E+00 -.329E+01 -.414E+01 -.243E-02 -.110E-01 -.599E-02
0.772E+02 -.137E+02 0.105E+02 -.828E+02 0.132E+02 -.115E+02 0.562E+01 0.496E+00 0.967E+00 -.537E-02 0.179E-02 -.112E-02
0.811E+01 -.507E+02 -.594E+02 -.739E+01 0.533E+02 0.643E+02 -.718E+00 -.261E+01 -.491E+01 -.467E-02 0.476E-02 0.414E-03
-.446E+01 -.585E+02 0.465E+02 0.670E+01 0.616E+02 -.505E+02 -.223E+01 -.314E+01 0.408E+01 -.364E-02 0.375E-02 -.326E-02
-.153E+03 0.118E+03 0.509E+02 0.179E+03 -.126E+03 -.704E+02 -.258E+02 0.748E+01 0.196E+02 -.577E-02 -.457E-01 -.188E-01
0.123E+03 0.169E+03 -.138E+02 -.144E+03 -.205E+03 0.170E+02 0.212E+02 0.365E+02 -.316E+01 0.429E-02 0.115E-01 -.908E-03
0.138E+03 0.543E+02 -.832E+01 -.155E+03 -.825E+02 0.596E+01 0.165E+02 0.283E+02 0.238E+01 -.580E-01 -.958E-03 -.257E-01
-----------------------------------------------------------------------------------------------
-.171E+02 -.591E+02 -.191E+02 -.284E-13 -.142E-12 0.533E-14 0.172E+02 0.591E+02 0.193E+02 -.135E+00 -.106E+00 -.105E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73963 10.24209 10.70471 0.001302 -0.018163 0.011039
6.84418 10.93785 9.36758 -0.005964 -0.004663 0.000388
7.55226 12.06765 9.50342 -0.011700 0.002736 0.028850
5.02183 7.64220 11.25815 0.007574 0.025359 0.013442
24.52298 10.14775 9.69090 -0.002196 0.021343 -0.019176
3.57983 11.95121 10.53862 0.031889 0.005683 0.010550
6.90869 10.37265 8.42797 0.005467 0.001725 -0.003013
8.18231 12.45639 8.69874 0.003801 0.012542 -0.015119
7.54129 12.65013 10.43045 -0.001350 -0.008937 -0.017729
5.58418 6.70135 11.32831 -0.000466 -0.004717 -0.006097
4.73756 7.96748 12.27196 0.002184 -0.010752 -0.004238
4.10786 7.47955 10.66753 -0.010963 0.002751 -0.003909
25.61250 9.88085 9.69451 0.000535 -0.001157 0.007503
24.36791 10.68303 8.72610 -0.002127 -0.001043 0.000771
24.38587 10.84029 10.55197 0.005556 -0.004440 0.001855
2.50239 11.85243 10.35290 -0.014528 -0.004701 -0.003422
3.72964 12.45875 11.50560 -0.003855 -0.001208 -0.008646
4.02706 12.56240 9.73717 0.005783 -0.004884 0.009695
5.86138 8.60557 10.61262 0.000273 0.009868 -0.002473
23.82837 8.98314 9.79302 -0.010474 -0.017287 0.005357
4.13578 10.63333 10.55874 -0.000742 -0.000055 -0.005631
-----------------------------------------------------------------------------------
total drift: -0.021678 -0.023682 0.019318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7467717902 eV
energy without entropy= -111.7289711398 energy(sigma->0) = -111.74083824
d Force = 0.9855521E-05[-0.281E-05, 0.225E-04] d Energy = 0.6970012E-05 0.289E-05
d Force = 0.6070433E-01[ 0.608E-01, 0.606E-01] d Ewald = 0.6070431E-01 0.104E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4118125E-04 (-0.4318063E-03)
number of electron 53.9999984 magnetization 1.7417932
augmentation part 2.3918375 magnetization 0.1753247
free energy = -0.111746808376E+03 energy without entropy= -0.111728045577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 2) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.2293721E-04 (-0.1056153E-04)
number of electron 53.9999984 magnetization 1.7416889
augmentation part 2.3922882 magnetization 0.1805957
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2402
0.2402
free energy = -0.111746831313E+03 energy without entropy= -0.111727409325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.6698764E-05 (-0.8245414E-06)
number of electron 53.9999984 magnetization 1.7416889
augmentation part 2.3922882 magnetization 0.1805957
free energy = -0.111746824615E+03 energy without entropy= -0.111727921977E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3560 2 -59.1178 3 -59.3890 4 -60.0057 5 -59.2662
6 -60.1001 7 -42.5236 8 -42.5479 9 -42.5518 10 -42.2564
11 -42.3171 12 -42.2259 13 -42.1603 14 -41.5007 15 -41.4582
16 -42.3597 17 -42.3674 18 -42.3528 19 -81.0629 20 -79.6921
21 -81.1041
E-fermi : -4.5633 XC(G=0): -0.2860 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9327 1.00000
2 -25.4770 1.00000
3 -24.4460 1.00000
4 -19.3719 1.00000
5 -17.5498 1.00000
6 -17.1603 1.00000
7 -15.7139 1.00000
8 -14.7354 1.00000
9 -13.3693 1.00000
10 -12.2615 1.00000
11 -11.9213 1.00000
12 -11.4310 1.00000
13 -11.3504 1.00000
14 -11.1732 1.00000
15 -10.9438 1.00000
16 -10.7259 1.00000
17 -10.3900 1.00000
18 -10.3513 1.00000
19 -9.5428 1.00000
20 -9.0510 1.00000
21 -8.2024 1.00000
22 -7.8637 1.00000
23 -7.8236 1.00000
24 -7.3514 1.00000
25 -7.2649 1.00000
26 -6.4524 1.00000
27 -5.3917 1.00000
28 -4.6633 0.87013
29 -2.1094 -0.00000
30 -0.7341 -0.00000
31 -0.5899 -0.00000
32 -0.3372 -0.00000
33 -0.2311 -0.00000
34 -0.1104 -0.00000
35 -0.0892 -0.00000
36 0.1233 -0.00000
37 0.1592 -0.00000
38 0.2125 -0.00000
39 0.2558 -0.00000
40 0.2966 -0.00000
41 0.3227 -0.00000
42 0.3493 -0.00000
43 0.4135 -0.00000
44 0.4588 -0.00000
45 0.4641 -0.00000
46 0.5040 -0.00000
47 0.5403 -0.00000
48 0.5571 -0.00000
49 0.5697 -0.00000
50 0.5875 -0.00000
51 0.6122 -0.00000
52 0.6390 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8410 1.00000
2 -25.3871 1.00000
3 -23.5525 1.00000
4 -19.3296 1.00000
5 -17.5207 1.00000
6 -17.1403 1.00000
7 -15.3881 1.00000
8 -14.6638 1.00000
9 -13.2687 1.00000
10 -12.2124 1.00000
11 -11.8555 1.00000
12 -11.3733 1.00000
13 -11.3206 1.00000
14 -11.1363 1.00000
15 -10.9286 1.00000
16 -10.3387 1.00000
17 -10.2564 1.00000
18 -10.0766 1.00000
19 -9.1119 1.00000
20 -8.8604 1.00000
21 -8.0208 1.00000
22 -7.7796 1.00000
23 -7.7371 1.00000
24 -7.3018 1.00000
25 -7.1736 1.00000
26 -4.9872 1.00533
27 -4.4614 0.12454
28 -3.1633 -0.00000
29 -2.0362 -0.00000
30 -0.6247 -0.00000
31 -0.4744 -0.00000
32 -0.2793 -0.00000
33 -0.1383 -0.00000
34 -0.0545 -0.00000
35 0.0870 -0.00000
36 0.1830 -0.00000
37 0.2189 -0.00000
38 0.2799 -0.00000
39 0.2969 -0.00000
40 0.3525 -0.00000
41 0.3922 -0.00000
42 0.4091 -0.00000
43 0.4729 -0.00000
44 0.4891 -0.00000
45 0.5058 -0.00000
46 0.5427 -0.00000
47 0.5855 -0.00000
48 0.5929 -0.00000
49 0.6005 -0.00000
50 0.6378 -0.00000
51 0.6630 -0.00000
52 0.6862 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.168 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.164 -4.572 -1.681 -1.559 -1.638 0.658 0.501 0.651
-4.572 2.579 1.179 0.967 1.158 -0.417 -0.256 -0.417
-1.681 1.179 5.088 -0.429 -0.458 -1.617 0.140 0.219
-1.559 0.967 -0.429 2.578 -0.502 0.139 -0.579 0.160
-1.638 1.158 -0.458 -0.502 4.986 0.219 0.161 -1.557
0.658 -0.417 -1.617 0.139 0.219 0.541 -0.038 -0.091
0.501 -0.256 0.140 -0.579 0.161 -0.038 0.154 -0.044
0.651 -0.417 0.219 0.160 -1.557 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.015 -0.048 0.018 -0.012 -0.018 -0.010
-0.354 0.287 0.068 0.256 0.053 -0.002 -0.009 -0.003
0.015 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.048 0.256 0.159 0.563 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1064.91260 1796.71244 172.73478 190.85717 -319.01666 -338.03524
Hartree 1713.85463 2187.47283 1035.69848 99.07787 -261.62082 -239.96976
E(xc) -214.44108 -213.26671 -214.39336 0.70792 0.05080 -0.38493
Local -3344.65345 -4522.54050 -1802.35139 -283.31511 579.02971 571.26215
n-local -86.00768 -84.47970 -95.23812 -1.72946 -3.00494 -1.42582
augment 13.15830 12.12486 16.50700 0.24844 0.58802 0.27383
Kinetic 848.92883 820.11269 882.67464 -5.74446 3.88915 8.21499
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3036940 -2.9199566 -3.4238234 0.1023773 -0.0847420 -0.0647780
in kB -0.4410920 -0.3898574 -0.4571310 0.0136689 -0.0113143 -0.0086488
external PRESSURE = -0.4293601 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.599E+02 -.820E+02 0.973E+02 0.605E+02 0.801E+02 -.801E+00 -.659E+00 0.184E+01 -.123E-02 0.170E-02 0.151E-02
-.467E+02 0.307E+02 0.744E+02 0.451E+02 -.323E+02 -.733E+02 0.163E+01 0.161E+01 -.103E+01 -.281E-02 0.638E-02 0.256E-02
-.123E+03 -.129E+03 0.189E+02 0.123E+03 0.130E+03 -.189E+02 -.696E+00 -.558E+00 -.732E-02 -.222E-02 -.741E-02 -.117E-02
0.678E+02 0.169E+03 -.788E+02 -.720E+02 -.175E+03 0.818E+02 0.413E+01 0.511E+01 -.295E+01 0.167E-02 0.196E-02 -.117E-02
-.462E+02 -.115E+03 0.107E+02 0.471E+02 0.119E+03 -.110E+02 -.950E+00 -.430E+01 0.266E+00 0.562E-02 0.743E-02 0.703E-02
0.112E+03 -.163E+03 -.543E+01 -.115E+03 0.169E+03 0.526E+01 0.310E+01 -.640E+01 0.181E+00 -.731E-03 -.630E-02 -.462E-02
-.169E+02 0.288E+02 0.680E+02 0.172E+02 -.316E+02 -.728E+02 -.338E+00 0.288E+01 0.475E+01 -.123E-02 0.123E-02 0.419E-03
-.477E+02 -.337E+02 0.457E+02 0.510E+02 0.357E+02 -.499E+02 -.330E+01 -.202E+01 0.421E+01 -.228E-03 -.856E-03 0.656E-03
-.207E+02 -.489E+02 -.455E+02 0.207E+02 0.520E+02 0.504E+02 0.328E-01 -.304E+01 -.484E+01 0.785E-05 -.839E-03 0.101E-02
-.264E+02 0.752E+02 -.130E+02 0.293E+02 -.801E+02 0.133E+02 -.291E+01 0.490E+01 -.366E+00 0.544E-03 0.430E-03 0.742E-03
0.227E+02 0.846E+01 -.729E+02 -.242E+02 -.688E+01 0.781E+02 0.148E+01 -.159E+01 -.518E+01 -.401E-03 0.105E-02 0.159E-03
0.610E+02 0.378E+02 0.257E+02 -.658E+02 -.387E+02 -.287E+02 0.471E+01 0.848E+00 0.302E+01 0.468E-03 -.267E-03 -.359E-03
-.598E+02 0.478E+01 0.100E+01 0.647E+02 -.600E+01 -.979E+00 -.493E+01 0.122E+01 -.151E-01 0.875E-03 0.884E-03 0.124E-03
0.747E+01 -.378E+02 0.530E+02 -.824E+01 0.403E+02 -.577E+02 0.764E+00 -.252E+01 0.461E+01 0.114E-02 0.142E-02 0.108E-04
0.668E+01 -.462E+02 -.455E+02 -.736E+01 0.495E+02 0.496E+02 0.683E+00 -.328E+01 -.414E+01 0.353E-03 0.135E-02 0.103E-02
0.771E+02 -.137E+02 0.105E+02 -.827E+02 0.132E+02 -.115E+02 0.561E+01 0.496E+00 0.968E+00 0.854E-03 -.693E-03 -.364E-03
0.814E+01 -.507E+02 -.594E+02 -.743E+01 0.533E+02 0.643E+02 -.714E+00 -.261E+01 -.492E+01 0.985E-03 -.169E-03 -.145E-04
-.447E+01 -.585E+02 0.464E+02 0.671E+01 0.616E+02 -.505E+02 -.223E+01 -.314E+01 0.408E+01 -.503E-05 -.108E-02 -.143E-02
-.153E+03 0.118E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.258E+02 0.749E+01 0.196E+02 -.218E-02 0.945E-02 0.482E-02
0.123E+03 0.169E+03 -.138E+02 -.144E+03 -.205E+03 0.170E+02 0.212E+02 0.365E+02 -.317E+01 -.225E-02 0.157E-01 -.173E-02
0.138E+03 0.543E+02 -.832E+01 -.155E+03 -.826E+02 0.592E+01 0.165E+02 0.283E+02 0.240E+01 0.725E-02 -.115E-01 0.281E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.592E+02 -.193E+02 0.853E-13 0.000E+00 0.275E-13 0.172E+02 0.592E+02 0.193E+02 0.649E-02 0.200E-01 0.120E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73971 10.24205 10.70467 -0.005667 -0.025477 -0.002025
6.84434 10.93754 9.36754 0.006719 0.016806 0.009785
7.55222 12.06790 9.50351 -0.018849 -0.018800 0.008073
5.02178 7.64239 11.25823 0.007121 0.015933 0.002063
24.52288 10.14780 9.69061 0.000807 -0.002933 -0.015524
3.58012 11.95133 10.53900 0.010321 0.003508 0.005231
6.90940 10.37234 8.42811 0.004277 -0.001774 -0.005923
8.18210 12.45652 8.69848 0.002399 0.012269 -0.011821
7.54098 12.65027 10.42994 -0.001732 0.000179 -0.003597
5.58375 6.70121 11.32751 -0.000983 -0.004289 -0.004676
4.73813 7.96711 12.27202 -0.000328 -0.007292 0.004537
4.10755 7.48019 10.66777 -0.010829 0.003488 -0.002037
25.61256 9.88096 9.69462 -0.005646 0.002282 0.007784
24.36767 10.68293 8.72597 -0.004683 0.000604 0.001000
24.38580 10.84004 10.55191 0.003763 -0.004467 -0.000414
2.50237 11.85248 10.35274 -0.004058 -0.002529 -0.001318
3.72916 12.45851 11.50598 -0.002097 0.002019 -0.001521
4.02732 12.56272 9.73799 0.008880 -0.000943 0.005525
5.86143 8.60551 10.61254 0.002496 0.014101 0.001060
23.82840 8.98276 9.79311 0.000589 0.002969 0.003897
4.13583 10.63355 10.55875 0.007501 -0.005657 -0.000098
-----------------------------------------------------------------------------------
total drift: -0.015843 -0.024004 0.014130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7468246147 eV
energy without entropy= -111.7279219775 energy(sigma->0) = -111.74052374
d Force = 0.5561544E-04[ 0.341E-04, 0.772E-04] d Energy = 0.5282447E-04 0.279E-05
d Force = 0.4888239E-01[ 0.490E-01, 0.488E-01] d Ewald = 0.4888239E-01 0.383E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000053 1 .order -0.000056 -0.000077 -0.000034
(g-gl).g = 0.242E-03 g.g = 0.324E-03 gl.gl = 0.417E-03
g(Force) = 0.324E-03 g(Stress)= 0.000E+00 ortho =-0.193E-04
gamma = 0.58084
trial = 0.24677
opt step = 0.44166 (harmonic = 0.44166) maximal distance =0.00145813
next E = -111.746841 (d E = -0.00007)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1131428E-04 (-0.2666740E-03)
number of electron 53.9999984 magnetization 1.7420843
augmentation part 2.3913121 magnetization 0.1697341
free energy = -0.111746842628E+03 energy without entropy= -0.111728811190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3648781E-04 (-0.2234050E-04)
number of electron 53.9999984 magnetization 1.7418031
augmentation part 2.3930539 magnetization 0.1882108
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2742
0.2742
free energy = -0.111746806140E+03 energy without entropy= -0.111726245455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1479095E-04 (-0.7766619E-05)
number of electron 53.9999984 magnetization 1.7415841
augmentation part 2.3922972 magnetization 0.1812087
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5255
0.5255 0.5255
free energy = -0.111746791349E+03 energy without entropy= -0.111727296357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2446830E-04 (-0.3625632E-05)
number of electron 53.9999984 magnetization 1.7417444
augmentation part 2.3912181 magnetization 0.1683979
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8774
1.8556 0.3884 0.3884
free energy = -0.111746815817E+03 energy without entropy= -0.111728905978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6304825E-05 (-0.2565148E-05)
number of electron 53.9999984 magnetization 1.7417444
augmentation part 2.3912181 magnetization 0.1683979
free energy = -0.111746822122E+03 energy without entropy= -0.111727809268E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3551 2 -59.1183 3 -59.3891 4 -60.0041 5 -59.2682
6 -60.0985 7 -42.5233 8 -42.5470 9 -42.5552 10 -42.2559
11 -42.3187 12 -42.2247 13 -42.1607 14 -41.4972 15 -41.4651
16 -42.3572 17 -42.3668 18 -42.3537 19 -81.0622 20 -79.6939
21 -81.1044
E-fermi : -4.5632 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 -25.9329 1.00000
2 -25.4773 1.00000
3 -24.4460 1.00000
4 -19.3710 1.00000
5 -17.5493 1.00000
6 -17.1598 1.00000
7 -15.7157 1.00000
8 -14.7360 1.00000
9 -13.3695 1.00000
10 -12.2615 1.00000
11 -11.9210 1.00000
12 -11.4312 1.00000
13 -11.3493 1.00000
14 -11.1734 1.00000
15 -10.9427 1.00000
16 -10.7264 1.00000
17 -10.3896 1.00000
18 -10.3523 1.00000
19 -9.5434 1.00000
20 -9.0514 1.00000
21 -8.2027 1.00000
22 -7.8632 1.00000
23 -7.8229 1.00000
24 -7.3504 1.00000
25 -7.2647 1.00000
26 -6.4555 1.00000
27 -5.3937 1.00000
28 -4.6631 0.86998
29 -2.1104 -0.00000
30 -0.7350 -0.00000
31 -0.5887 -0.00000
32 -0.3375 -0.00000
33 -0.2318 -0.00000
34 -0.1088 -0.00000
35 -0.0883 -0.00000
36 0.1219 -0.00000
37 0.1590 -0.00000
38 0.2115 -0.00000
39 0.2548 -0.00000
40 0.2939 -0.00000
41 0.3259 -0.00000
42 0.3473 -0.00000
43 0.4184 -0.00000
44 0.4607 -0.00000
45 0.4710 -0.00000
46 0.5065 -0.00000
47 0.5471 -0.00000
48 0.5625 -0.00000
49 0.5752 -0.00000
50 0.5892 -0.00000
51 0.6129 -0.00000
52 0.6396 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8411 1.00000
2 -25.3873 1.00000
3 -23.5508 1.00000
4 -19.3287 1.00000
5 -17.5202 1.00000
6 -17.1398 1.00000
7 -15.3897 1.00000
8 -14.6643 1.00000
9 -13.2689 1.00000
10 -12.2124 1.00000
11 -11.8552 1.00000
12 -11.3733 1.00000
13 -11.3196 1.00000
14 -11.1365 1.00000
15 -10.9276 1.00000
16 -10.3383 1.00000
17 -10.2576 1.00000
18 -10.0765 1.00000
19 -9.1123 1.00000
20 -8.8606 1.00000
21 -8.0208 1.00000
22 -7.7788 1.00000
23 -7.7363 1.00000
24 -7.3008 1.00000
25 -7.1732 1.00000
26 -4.9887 1.00518
27 -4.4613 0.12484
28 -3.1622 -0.00000
29 -2.0371 -0.00000
30 -0.6238 -0.00000
31 -0.4760 -0.00000
32 -0.2789 -0.00000
33 -0.1393 -0.00000
34 -0.0558 -0.00000
35 0.0845 -0.00000
36 0.1853 -0.00000
37 0.2166 -0.00000
38 0.2806 -0.00000
39 0.2949 -0.00000
40 0.3573 -0.00000
41 0.3924 -0.00000
42 0.4088 -0.00000
43 0.4750 -0.00000
44 0.4924 -0.00000
45 0.5097 -0.00000
46 0.5463 -0.00000
47 0.5845 -0.00000
48 0.5927 -0.00000
49 0.6019 -0.00000
50 0.6404 -0.00000
51 0.6616 -0.00000
52 0.6923 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
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pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
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total augmentation occupancy for first ion, spin component: 1
9.165 -4.573 -1.681 -1.560 -1.638 0.658 0.501 0.650
-4.573 2.580 1.179 0.969 1.158 -0.417 -0.256 -0.417
-1.681 1.179 5.088 -0.428 -0.458 -1.617 0.140 0.219
-1.560 0.969 -0.428 2.581 -0.502 0.139 -0.579 0.160
-1.638 1.158 -0.458 -0.502 4.985 0.219 0.161 -1.557
0.658 -0.417 -1.617 0.139 0.219 0.541 -0.038 -0.091
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0.650 -0.417 0.219 0.160 -1.557 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
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-0.355 0.289 0.068 0.258 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.050 0.258 0.160 0.566 0.132 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1064.70004 1796.80131 172.81972 190.72844 -318.94358 -338.19493
Hartree 1713.79088 2187.52150 1035.68262 99.06126 -261.61900 -240.00375
E(xc) -214.44224 -213.26733 -214.39352 0.70772 0.04995 -0.38367
Local -3344.40886 -4522.66951 -1802.38645 -283.20061 579.01190 571.36469
n-local -86.01029 -84.48222 -95.24742 -1.72925 -2.99373 -1.44937
augment 13.15918 12.12463 16.50902 0.24970 0.58190 0.28571
Kinetic 848.94074 820.10578 882.68914 -5.73132 3.83071 8.31375
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3264154 -2.9216701 -3.3827459 0.0859365 -0.0818352 -0.0675793
in kB -0.4441256 -0.3900861 -0.4516466 0.0114738 -0.0109262 -0.0090228
external PRESSURE = -0.4286194 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.599E+02 -.819E+02 0.972E+02 0.605E+02 0.801E+02 -.804E+00 -.656E+00 0.185E+01 0.157E-02 0.147E-02 0.343E-02
-.468E+02 0.307E+02 0.744E+02 0.451E+02 -.323E+02 -.734E+02 0.164E+01 0.162E+01 -.103E+01 -.264E-02 -.254E-02 0.591E-02
-.123E+03 -.129E+03 0.189E+02 0.123E+03 0.129E+03 -.189E+02 -.698E+00 -.566E+00 -.171E-01 -.270E-02 -.182E-02 0.306E-02
0.679E+02 0.169E+03 -.789E+02 -.720E+02 -.174E+03 0.818E+02 0.413E+01 0.510E+01 -.295E+01 0.220E-02 0.504E-02 -.422E-03
-.461E+02 -.115E+03 0.108E+02 0.471E+02 0.119E+03 -.111E+02 -.947E+00 -.430E+01 0.279E+00 0.552E-02 0.129E-01 0.228E-02
0.112E+03 -.163E+03 -.547E+01 -.115E+03 0.169E+03 0.529E+01 0.309E+01 -.641E+01 0.176E+00 0.540E-02 -.268E-02 0.205E-02
-.169E+02 0.288E+02 0.680E+02 0.173E+02 -.317E+02 -.728E+02 -.340E+00 0.288E+01 0.475E+01 -.315E-03 0.464E-05 0.117E-02
-.477E+02 -.337E+02 0.457E+02 0.510E+02 0.357E+02 -.499E+02 -.329E+01 -.202E+01 0.421E+01 -.503E-03 -.277E-03 0.571E-03
-.207E+02 -.489E+02 -.455E+02 0.206E+02 0.520E+02 0.504E+02 0.340E-01 -.304E+01 -.484E+01 -.724E-03 -.864E-03 0.269E-03
-.264E+02 0.752E+02 -.129E+02 0.293E+02 -.801E+02 0.133E+02 -.291E+01 0.490E+01 -.362E+00 0.217E-04 0.117E-02 -.234E-04
0.227E+02 0.847E+01 -.729E+02 -.241E+02 -.689E+01 0.781E+02 0.148E+01 -.159E+01 -.519E+01 0.604E-03 0.965E-03 -.734E-03
0.610E+02 0.378E+02 0.257E+02 -.658E+02 -.387E+02 -.287E+02 0.471E+01 0.846E+00 0.302E+01 0.927E-03 0.770E-03 0.272E-03
-.598E+02 0.478E+01 0.993E+00 0.647E+02 -.599E+01 -.966E+00 -.493E+01 0.122E+01 -.161E-01 0.276E-02 0.912E-03 -.204E-03
0.748E+01 -.378E+02 0.530E+02 -.825E+01 0.403E+02 -.577E+02 0.765E+00 -.252E+01 0.462E+01 0.638E-03 0.212E-02 -.151E-02
0.668E+01 -.462E+02 -.455E+02 -.736E+01 0.495E+02 0.496E+02 0.683E+00 -.328E+01 -.414E+01 0.718E-04 0.249E-02 0.174E-02
0.771E+02 -.137E+02 0.105E+02 -.827E+02 0.132E+02 -.115E+02 0.560E+01 0.496E+00 0.969E+00 0.123E-02 -.257E-03 0.375E-03
0.817E+01 -.507E+02 -.594E+02 -.746E+01 0.533E+02 0.644E+02 -.712E+00 -.261E+01 -.492E+01 0.110E-02 -.894E-03 -.361E-03
-.448E+01 -.585E+02 0.464E+02 0.672E+01 0.617E+02 -.505E+02 -.223E+01 -.314E+01 0.408E+01 0.684E-03 -.811E-03 0.792E-03
-.153E+03 0.118E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.258E+02 0.750E+01 0.196E+02 0.271E-03 0.837E-02 0.418E-02
0.123E+03 0.169E+03 -.139E+02 -.144E+03 -.205E+03 0.171E+02 0.212E+02 0.365E+02 -.318E+01 -.114E-02 -.587E-02 0.131E-02
0.138E+03 0.543E+02 -.830E+01 -.155E+03 -.826E+02 0.589E+01 0.165E+02 0.283E+02 0.240E+01 0.101E-01 0.227E-02 0.554E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.592E+02 -.194E+02 0.284E-13 -.568E-13 0.249E-13 0.171E+02 0.591E+02 0.193E+02 0.251E-01 0.225E-01 0.297E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73977 10.24201 10.70463 -0.006472 -0.026046 -0.002492
6.84447 10.93730 9.36751 0.014556 0.033618 0.014739
7.55218 12.06809 9.50358 -0.025124 -0.040174 -0.010272
5.02174 7.64254 11.25829 0.008195 0.009295 -0.008414
24.52281 10.14784 9.69039 0.003026 -0.013773 -0.017005
3.58035 11.95143 10.53930 -0.006861 0.000054 0.000611
6.90996 10.37209 8.42822 0.004267 -0.003020 -0.008210
8.18194 12.45662 8.69828 0.001415 0.011321 -0.009015
7.54074 12.65038 10.42953 -0.002043 0.007514 0.008649
5.58341 6.70110 11.32689 -0.001003 -0.004232 -0.004117
4.73858 7.96682 12.27206 -0.001949 -0.004129 0.012386
4.10731 7.48069 10.66795 -0.010461 0.003948 -0.000794
25.61261 9.88103 9.69470 -0.010067 0.003095 0.009665
24.36748 10.68285 8.72586 -0.006238 0.003067 0.000217
24.38575 10.83985 10.55187 0.003959 -0.005871 -0.000421
2.50236 11.85252 10.35262 0.005182 -0.001242 0.000014
3.72878 12.45832 11.50627 -0.000073 0.004708 0.005237
4.02753 12.56297 9.73863 0.011763 0.002294 0.001527
5.86147 8.60546 10.61247 0.001862 0.016338 0.002351
23.82841 8.98245 9.79318 0.003392 0.013379 0.004539
4.13586 10.63373 10.55875 0.012674 -0.010145 0.000805
-----------------------------------------------------------------------------------
total drift: -0.017732 -0.021468 0.014678
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7468221221 eV
energy without entropy= -111.7278092682 energy(sigma->0) = -111.74048450
d Force = 0.1385968E-04[ 0.822E-06, 0.269E-04] d Energy =-0.2492591E-05 0.164E-04
d Force = 0.3875036E-01[ 0.388E-01, 0.387E-01] d Ewald = 0.3875036E-01 0.191E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7355653E-04 (-0.4021386E-03)
number of electron 53.9999984 magnetization 1.7414857
augmentation part 2.3920235 magnetization 0.1781619
free energy = -0.111746889374E+03 energy without entropy= -0.111727748708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1427648E-04 (-0.8727456E-05)
number of electron 53.9999984 magnetization 1.7415594
augmentation part 2.3916418 magnetization 0.1729613
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3266
0.3266
free energy = -0.111746875097E+03 energy without entropy= -0.111728480763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1121063E-04 (-0.1039537E-05)
number of electron 53.9999984 magnetization 1.7416367
augmentation part 2.3918161 magnetization 0.1742979
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6398
0.6398 0.6398
free energy = -0.111746886308E+03 energy without entropy= -0.111728231424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1140622E-04 (-0.1230459E-05)
number of electron 53.9999984 magnetization 1.7415185
augmentation part 2.3923228 magnetization 0.1806516
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6163
1.0292 0.4098 0.4098
free energy = -0.111746897714E+03 energy without entropy= -0.111727461593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1147839E-04 (-0.6075151E-06)
number of electron 53.9999984 magnetization 1.7415266
augmentation part 2.3918276 magnetization 0.1747831
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5761
0.7729 0.7729 0.3793 0.3793
free energy = -0.111746886236E+03 energy without entropy= -0.111728170930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1040734E-04 (-0.2339611E-06)
number of electron 53.9999984 magnetization 1.7415283
augmentation part 2.3918782 magnetization 0.1753136
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5544
0.8609 0.8609 0.3820 0.3820 0.2860
free energy = -0.111746896643E+03 energy without entropy= -0.111728111722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5595037E-05 (-0.8014532E-07)
number of electron 53.9999984 magnetization 1.7415283
augmentation part 2.3918782 magnetization 0.1753136
free energy = -0.111746891048E+03 energy without entropy= -0.111728149837E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3559 2 -59.1179 3 -59.3884 4 -60.0060 5 -59.2662
6 -60.0995 7 -42.5214 8 -42.5427 9 -42.5560 10 -42.2553
11 -42.3210 12 -42.2236 13 -42.1593 14 -41.4979 15 -41.4627
16 -42.3550 17 -42.3694 18 -42.3551 19 -81.0649 20 -79.6910
21 -81.1055
E-fermi : -4.5622 XC(G=0): -0.2846 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9353 1.00000
2 -25.4798 1.00000
3 -24.4423 1.00000
4 -19.3732 1.00000
5 -17.5507 1.00000
6 -17.1613 1.00000
7 -15.7144 1.00000
8 -14.7343 1.00000
9 -13.3710 1.00000
10 -12.2639 1.00000
11 -11.9207 1.00000
12 -11.4327 1.00000
13 -11.3496 1.00000
14 -11.1750 1.00000
15 -10.9429 1.00000
16 -10.7241 1.00000
17 -10.3914 1.00000
18 -10.3509 1.00000
19 -9.5409 1.00000
20 -9.0501 1.00000
21 -8.2043 1.00000
22 -7.8646 1.00000
23 -7.8234 1.00000
24 -7.3524 1.00000
25 -7.2662 1.00000
26 -6.4531 1.00000
27 -5.3915 1.00000
28 -4.6625 0.87112
29 -2.1079 -0.00000
30 -0.7369 -0.00000
31 -0.5907 -0.00000
32 -0.3408 -0.00000
33 -0.2364 -0.00000
34 -0.1144 -0.00000
35 -0.0897 -0.00000
36 0.1300 -0.00000
37 0.1592 -0.00000
38 0.2110 -0.00000
39 0.2549 -0.00000
40 0.2906 -0.00000
41 0.3282 -0.00000
42 0.3434 -0.00000
43 0.4136 -0.00000
44 0.4555 -0.00000
45 0.4616 -0.00000
46 0.5080 -0.00000
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48 0.5599 -0.00000
49 0.5681 -0.00000
50 0.5954 -0.00000
51 0.6151 -0.00000
52 0.6433 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8437 1.00000
2 -25.3898 1.00000
3 -23.5478 1.00000
4 -19.3310 1.00000
5 -17.5216 1.00000
6 -17.1413 1.00000
7 -15.3886 1.00000
8 -14.6627 1.00000
9 -13.2705 1.00000
10 -12.2149 1.00000
11 -11.8549 1.00000
12 -11.3749 1.00000
13 -11.3199 1.00000
14 -11.1382 1.00000
15 -10.9277 1.00000
16 -10.3400 1.00000
17 -10.2561 1.00000
18 -10.0750 1.00000
19 -9.1100 1.00000
20 -8.8592 1.00000
21 -8.0230 1.00000
22 -7.7806 1.00000
23 -7.7364 1.00000
24 -7.3028 1.00000
25 -7.1749 1.00000
26 -4.9868 1.00526
27 -4.4599 0.12362
28 -3.1619 -0.00000
29 -2.0345 -0.00000
30 -0.6182 -0.00000
31 -0.4703 -0.00000
32 -0.2716 -0.00000
33 -0.1313 -0.00000
34 -0.0508 -0.00000
35 0.0892 -0.00000
36 0.1788 -0.00000
37 0.2283 -0.00000
38 0.2764 -0.00000
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46 0.5484 -0.00000
47 0.5832 -0.00000
48 0.5911 -0.00000
49 0.6025 -0.00000
50 0.6295 -0.00000
51 0.6569 -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
19.733 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
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0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
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-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
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total augmentation occupancy for first ion, spin component: 1
9.169 -4.575 -1.685 -1.559 -1.638 0.659 0.501 0.651
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-1.559 0.967 -0.428 2.579 -0.502 0.139 -0.579 0.160
-1.638 1.158 -0.459 -0.502 4.986 0.220 0.161 -1.557
0.659 -0.418 -1.619 0.139 0.220 0.541 -0.038 -0.091
0.501 -0.255 0.140 -0.579 0.161 -0.038 0.154 -0.044
0.651 -0.417 0.220 0.160 -1.557 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1064.57739 1797.11910 172.76363 190.68381 -318.96928 -338.35236
Hartree 1713.73306 2187.68268 1035.74342 99.03702 -261.59104 -240.13058
E(xc) -214.44465 -213.26957 -214.39596 0.70760 0.04946 -0.38394
Local -3344.23969 -4523.12610 -1802.42916 -283.13035 578.97430 571.67329
n-local -85.99767 -84.46551 -95.24076 -1.73167 -2.99628 -1.44106
augment 13.15551 12.12188 16.50703 0.25093 0.58395 0.28375
Kinetic 848.93319 820.09842 882.70211 -5.71893 3.86350 8.30281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3387149 -2.8949548 -3.4055355 0.0984126 -0.0853853 -0.0480867
in kB -0.4457678 -0.3865192 -0.4546893 0.0131395 -0.0114002 -0.0064203
external PRESSURE = -0.4289921 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.964E+02 -.599E+02 -.819E+02 0.972E+02 0.605E+02 0.801E+02 -.808E+00 -.645E+00 0.183E+01 -.407E-03 -.162E-02 -.185E-02
-.467E+02 0.308E+02 0.744E+02 0.451E+02 -.324E+02 -.734E+02 0.163E+01 0.161E+01 -.103E+01 0.921E-03 0.431E-03 -.309E-02
-.123E+03 -.129E+03 0.189E+02 0.123E+03 0.130E+03 -.189E+02 -.690E+00 -.554E+00 -.215E-01 0.194E-02 0.198E-02 -.132E-02
0.679E+02 0.169E+03 -.789E+02 -.720E+02 -.174E+03 0.818E+02 0.413E+01 0.510E+01 -.296E+01 -.833E-03 -.265E-02 0.136E-03
-.461E+02 -.115E+03 0.109E+02 0.471E+02 0.119E+03 -.112E+02 -.947E+00 -.430E+01 0.294E+00 -.353E-02 -.713E-02 -.209E-02
0.112E+03 -.163E+03 -.551E+01 -.115E+03 0.169E+03 0.533E+01 0.308E+01 -.641E+01 0.173E+00 -.304E-02 0.232E-02 -.114E-02
-.170E+02 0.288E+02 0.680E+02 0.173E+02 -.317E+02 -.728E+02 -.342E+00 0.288E+01 0.475E+01 -.580E-04 -.328E-04 -.500E-03
-.477E+02 -.337E+02 0.457E+02 0.510E+02 0.357E+02 -.499E+02 -.329E+01 -.202E+01 0.421E+01 0.178E-03 0.129E-03 0.104E-04
-.207E+02 -.490E+02 -.455E+02 0.206E+02 0.520E+02 0.504E+02 0.337E-01 -.304E+01 -.484E+01 0.426E-03 0.430E-03 -.139E-03
-.264E+02 0.752E+02 -.129E+02 0.293E+02 -.801E+02 0.132E+02 -.290E+01 0.490E+01 -.358E+00 0.451E-04 -.383E-03 0.251E-03
0.226E+02 0.850E+01 -.729E+02 -.241E+02 -.692E+01 0.781E+02 0.148E+01 -.158E+01 -.519E+01 -.452E-03 -.477E-03 0.236E-03
0.611E+02 0.378E+02 0.256E+02 -.658E+02 -.386E+02 -.287E+02 0.471E+01 0.844E+00 0.302E+01 -.206E-03 -.611E-03 -.108E-03
-.598E+02 0.477E+01 0.967E+00 0.647E+02 -.598E+01 -.940E+00 -.493E+01 0.122E+01 -.200E-01 -.139E-02 -.461E-03 0.129E-03
0.749E+01 -.378E+02 0.530E+02 -.827E+01 0.403E+02 -.577E+02 0.767E+00 -.252E+01 0.462E+01 -.378E-03 -.963E-03 0.726E-03
0.668E+01 -.462E+02 -.455E+02 -.736E+01 0.494E+02 0.496E+02 0.682E+00 -.328E+01 -.414E+01 0.604E-05 -.109E-02 -.843E-03
0.771E+02 -.137E+02 0.106E+02 -.827E+02 0.132E+02 -.115E+02 0.560E+01 0.496E+00 0.971E+00 -.534E-03 0.220E-03 -.949E-04
0.820E+01 -.507E+02 -.595E+02 -.749E+01 0.533E+02 0.644E+02 -.708E+00 -.261E+01 -.492E+01 -.432E-03 0.603E-03 0.275E-04
-.450E+01 -.585E+02 0.464E+02 0.674E+01 0.617E+02 -.505E+02 -.223E+01 -.315E+01 0.408E+01 -.485E-03 0.380E-03 -.538E-03
-.153E+03 0.118E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.258E+02 0.751E+01 0.196E+02 -.927E-04 -.730E-02 -.237E-02
0.123E+03 0.169E+03 -.139E+02 -.144E+03 -.205E+03 0.171E+02 0.212E+02 0.364E+02 -.320E+01 0.823E-03 0.270E-02 -.142E-02
0.138E+03 0.543E+02 -.825E+01 -.155E+03 -.826E+02 0.585E+01 0.165E+02 0.283E+02 0.241E+01 -.650E-02 -.940E-03 -.223E-02
-----------------------------------------------------------------------------------------------
-.171E+02 -.592E+02 -.193E+02 0.000E+00 0.171E-12 -.684E-13 0.171E+02 0.591E+02 0.193E+02 -.140E-01 -.145E-01 -.162E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73977 10.24171 10.70456 -0.001405 -0.010021 0.000688
6.84477 10.93736 9.36763 -0.001312 0.003229 0.005374
7.55189 12.06790 9.50356 -0.002852 -0.011366 -0.020447
5.02177 7.64281 11.25828 0.004322 -0.000821 -0.015979
24.52275 10.14774 9.68995 0.000527 -0.012702 0.002578
3.58055 11.95154 10.53966 -0.017785 -0.005384 -0.004698
6.91066 10.37178 8.42827 0.003296 0.001636 -0.001259
8.18176 12.45686 8.69795 -0.006225 0.005424 0.001028
7.54043 12.65059 10.42915 -0.003087 0.008666 0.012129
5.58301 6.70093 11.32611 -0.001724 -0.000739 -0.004098
4.73908 7.96644 12.27225 -0.001920 -0.001038 0.015417
4.10691 7.48131 10.66815 -0.005783 0.005766 0.002291
25.61257 9.88116 9.69489 -0.008644 0.001768 0.006049
24.36719 10.68279 8.72574 -0.005945 0.003998 -0.006633
24.38572 10.83956 10.55181 0.003579 -0.005783 -0.005531
2.50239 11.85255 10.35247 0.013006 -0.000067 0.000923
3.72833 12.45814 11.50667 0.001971 0.006026 0.010283
4.02790 12.56329 9.73940 0.013118 0.004240 -0.000927
5.86154 8.60557 10.61241 0.001499 0.005773 0.001488
23.82847 8.98223 9.79331 0.004731 0.010920 0.000946
4.13604 10.63384 10.55877 0.010634 -0.009528 0.000379
-----------------------------------------------------------------------------------
total drift: -0.018166 -0.022781 0.016980
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7468910481 eV
energy without entropy= -111.7281498369 energy(sigma->0) = -111.74064398
d Force = 0.5369926E-04[ 0.293E-04, 0.781E-04] d Energy = 0.6892599E-04-0.152E-04
d Force =-0.1390536E+00[-0.139E+00,-0.139E+00] d Ewald =-0.1390536E+00-0.942E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000069 1 .order -0.000054 -0.000078 -0.000029
(g-gl).g = 0.344E-03 g.g = 0.359E-03 gl.gl = 0.324E-03
g(Force) = 0.359E-03 g(Stress)= 0.000E+00 ortho = 0.422E-05
gamma = 1.06084
trial = 0.21462
opt step = 0.34331 (harmonic = 0.34331) maximal distance =0.00122769
next E = -111.746885 (d E = -0.00006)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5858797E-05 (-0.1453210E-03)
number of electron 53.9999984 magnetization 1.7415008
augmentation part 2.3919071 magnetization 0.1757553
free energy = -0.111746902502E+03 energy without entropy= -0.111728063767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4724574E-05 (-0.2976927E-05)
number of electron 53.9999984 magnetization 1.7415008
augmentation part 2.3919071 magnetization 0.1757553
free energy = -0.111746907226E+03 energy without entropy= -0.111727849682E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3558 2 -59.1184 3 -59.3884 4 -60.0060 5 -59.2660
6 -60.0995 7 -42.5196 8 -42.5395 9 -42.5560 10 -42.2544
11 -42.3219 12 -42.2226 13 -42.1592 14 -41.5004 15 -41.4602
16 -42.3530 17 -42.3712 18 -42.3555 19 -81.0676 20 -79.6919
21 -81.1050
E-fermi : -4.5620 XC(G=0): -0.2849 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9365 1.00000
2 -25.4810 1.00000
3 -24.4422 1.00000
4 -19.3750 1.00000
5 -17.5511 1.00000
6 -17.1618 1.00000
7 -15.7146 1.00000
8 -14.7330 1.00000
9 -13.3715 1.00000
10 -12.2651 1.00000
11 -11.9204 1.00000
12 -11.4333 1.00000
13 -11.3494 1.00000
14 -11.1756 1.00000
15 -10.9425 1.00000
16 -10.7240 1.00000
17 -10.3925 1.00000
18 -10.3510 1.00000
19 -9.5412 1.00000
20 -9.0489 1.00000
21 -8.2050 1.00000
22 -7.8652 1.00000
23 -7.8235 1.00000
24 -7.3537 1.00000
25 -7.2667 1.00000
26 -6.4537 1.00000
27 -5.3919 1.00000
28 -4.6618 0.86971
29 -2.1062 -0.00000
30 -0.7368 -0.00000
31 -0.5904 -0.00000
32 -0.3410 -0.00000
33 -0.2358 -0.00000
34 -0.1145 -0.00000
35 -0.0895 -0.00000
36 0.1262 -0.00000
37 0.1576 -0.00000
38 0.2089 -0.00000
39 0.2527 -0.00000
40 0.2894 -0.00000
41 0.3239 -0.00000
42 0.3420 -0.00000
43 0.4124 -0.00000
44 0.4525 -0.00000
45 0.4607 -0.00000
46 0.5061 -0.00000
47 0.5390 -0.00000
48 0.5571 -0.00000
49 0.5653 -0.00000
50 0.5911 -0.00000
51 0.6117 -0.00000
52 0.6390 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8449 1.00000
2 -25.3910 1.00000
3 -23.5476 1.00000
4 -19.3327 1.00000
5 -17.5221 1.00000
6 -17.1417 1.00000
7 -15.3888 1.00000
8 -14.6614 1.00000
9 -13.2711 1.00000
10 -12.2161 1.00000
11 -11.8545 1.00000
12 -11.3754 1.00000
13 -11.3196 1.00000
14 -11.1388 1.00000
15 -10.9272 1.00000
16 -10.3411 1.00000
17 -10.2561 1.00000
18 -10.0750 1.00000
19 -9.1102 1.00000
20 -8.8579 1.00000
21 -8.0241 1.00000
22 -7.7815 1.00000
23 -7.7361 1.00000
24 -7.3040 1.00000
25 -7.1756 1.00000
26 -4.9873 1.00520
27 -4.4602 0.12509
28 -3.1610 -0.00000
29 -2.0329 -0.00000
30 -0.6188 -0.00000
31 -0.4712 -0.00000
32 -0.2722 -0.00000
33 -0.1327 -0.00000
34 -0.0512 -0.00000
35 0.0888 -0.00000
36 0.1833 -0.00000
37 0.2297 -0.00000
38 0.2778 -0.00000
39 0.2981 -0.00000
40 0.3507 -0.00000
41 0.4029 -0.00000
42 0.4209 -0.00000
43 0.4837 -0.00000
44 0.4931 -0.00000
45 0.5096 -0.00000
46 0.5526 -0.00000
47 0.5880 -0.00000
48 0.5956 -0.00000
49 0.6060 -0.00000
50 0.6323 -0.00000
51 0.6607 -0.00000
52 0.6835 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.012 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.012 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.173 -4.577 -1.689 -1.558 -1.639 0.661 0.500 0.651
-4.577 2.583 1.184 0.967 1.159 -0.419 -0.255 -0.417
-1.689 1.184 5.098 -0.427 -0.460 -1.621 0.140 0.220
-1.558 0.967 -0.427 2.578 -0.501 0.139 -0.579 0.160
-1.639 1.159 -0.460 -0.501 4.987 0.220 0.160 -1.557
0.661 -0.419 -1.621 0.139 0.220 0.542 -0.038 -0.091
0.500 -0.255 0.140 -0.579 0.160 -0.038 0.154 -0.044
0.651 -0.417 0.220 0.160 -1.557 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.256 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.160 0.564 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1064.50378 1797.30959 172.73005 190.65701 -318.98468 -338.44672
Hartree 1713.77080 2187.70587 1035.70288 99.03223 -261.59502 -240.18129
E(xc) -214.44555 -213.27022 -214.39626 0.70762 0.04951 -0.38421
Local -3344.22457 -4523.31510 -1802.32519 -283.08496 579.00812 571.79721
n-local -86.01240 -84.47027 -95.25527 -1.72948 -2.99439 -1.44871
augment 13.15997 12.12383 16.50927 0.24959 0.58331 0.28583
Kinetic 848.97591 820.11444 882.70614 -5.72844 3.85682 8.32708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3279168 -2.8577144 -3.3842311 0.1035636 -0.0763317 -0.0508144
in kB -0.4443261 -0.3815471 -0.4518449 0.0138273 -0.0101914 -0.0067845
external PRESSURE = -0.4259060 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.964E+02 -.599E+02 -.819E+02 0.972E+02 0.605E+02 0.800E+02 -.800E+00 -.628E+00 0.184E+01 -.498E-03 0.817E-03 0.255E-02
-.467E+02 0.308E+02 0.744E+02 0.451E+02 -.325E+02 -.734E+02 0.163E+01 0.160E+01 -.103E+01 -.844E-02 -.535E-02 0.315E-02
-.123E+03 -.129E+03 0.190E+02 0.123E+03 0.130E+03 -.190E+02 -.684E+00 -.548E+00 -.244E-01 0.182E-02 0.255E-03 0.196E-02
0.679E+02 0.169E+03 -.789E+02 -.720E+02 -.174E+03 0.818E+02 0.414E+01 0.509E+01 -.296E+01 0.153E-02 0.255E-02 -.270E-03
-.461E+02 -.115E+03 0.109E+02 0.470E+02 0.119E+03 -.112E+02 -.946E+00 -.430E+01 0.301E+00 0.655E-02 0.140E-01 0.229E-02
0.112E+03 -.163E+03 -.553E+01 -.115E+03 0.169E+03 0.536E+01 0.308E+01 -.641E+01 0.171E+00 0.240E-02 -.597E-02 -.218E-02
-.170E+02 0.288E+02 0.680E+02 0.173E+02 -.317E+02 -.727E+02 -.343E+00 0.288E+01 0.475E+01 -.149E-02 0.185E-03 0.104E-02
-.477E+02 -.337E+02 0.457E+02 0.510E+02 0.357E+02 -.499E+02 -.329E+01 -.202E+01 0.421E+01 -.143E-03 -.489E-03 0.998E-03
-.207E+02 -.490E+02 -.455E+02 0.206E+02 0.520E+02 0.504E+02 0.334E-01 -.305E+01 -.484E+01 -.455E-04 -.805E-03 0.773E-03
-.264E+02 0.752E+02 -.129E+02 0.293E+02 -.801E+02 0.132E+02 -.290E+01 0.490E+01 -.356E+00 0.101E-03 0.118E-02 0.529E-03
0.226E+02 0.851E+01 -.729E+02 -.241E+02 -.693E+01 0.781E+02 0.148E+01 -.158E+01 -.519E+01 0.177E-03 0.863E-03 -.739E-03
0.611E+02 0.378E+02 0.256E+02 -.658E+02 -.386E+02 -.286E+02 0.471E+01 0.842E+00 0.302E+01 0.120E-02 0.133E-03 0.225E-03
-.598E+02 0.476E+01 0.953E+00 0.647E+02 -.598E+01 -.925E+00 -.493E+01 0.122E+01 -.221E-01 0.251E-02 0.117E-02 0.953E-04
0.750E+01 -.378E+02 0.531E+02 -.828E+01 0.403E+02 -.577E+02 0.768E+00 -.253E+01 0.462E+01 0.740E-03 0.233E-02 -.129E-02
0.668E+01 -.462E+02 -.455E+02 -.736E+01 0.494E+02 0.496E+02 0.682E+00 -.328E+01 -.414E+01 0.617E-03 0.229E-02 0.133E-02
0.771E+02 -.137E+02 0.106E+02 -.827E+02 0.132E+02 -.115E+02 0.560E+01 0.496E+00 0.972E+00 0.129E-02 -.584E-03 -.662E-04
0.821E+01 -.507E+02 -.595E+02 -.751E+01 0.533E+02 0.644E+02 -.707E+00 -.261E+01 -.493E+01 0.109E-02 -.710E-03 -.381E-03
-.451E+01 -.585E+02 0.464E+02 0.675E+01 0.617E+02 -.505E+02 -.223E+01 -.315E+01 0.408E+01 0.544E-04 -.129E-02 -.408E-03
-.153E+03 0.118E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.258E+02 0.752E+01 0.196E+02 -.145E-02 0.112E-02 0.430E-02
0.123E+03 0.169E+03 -.140E+02 -.144E+03 -.205E+03 0.172E+02 0.212E+02 0.364E+02 -.322E+01 -.398E-02 0.429E-02 -.231E-02
0.138E+03 0.543E+02 -.824E+01 -.155E+03 -.825E+02 0.582E+01 0.165E+02 0.283E+02 0.242E+01 0.518E-02 -.361E-02 0.405E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.592E+02 -.193E+02 0.853E-13 0.142E-13 0.613E-13 0.171E+02 0.592E+02 0.193E+02 0.922E-02 0.124E-01 0.156E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73977 10.24152 10.70452 -0.000997 -0.003608 -0.002868
6.84495 10.93740 9.36770 -0.009190 -0.013202 0.001786
7.55171 12.06778 9.50354 0.011055 0.006558 -0.026343
5.02179 7.64297 11.25827 0.001863 -0.007659 -0.020058
24.52272 10.14769 9.68968 0.000549 -0.016617 0.009951
3.58067 11.95161 10.53987 -0.024657 -0.007888 -0.007756
6.91108 10.37159 8.42830 0.002280 0.003901 0.003157
8.18165 12.45700 8.69775 -0.010851 0.001918 0.006905
7.54025 12.65072 10.42892 -0.003641 0.009194 0.014022
5.58276 6.70083 11.32565 -0.001810 0.001055 -0.003722
4.73938 7.96621 12.27236 -0.002104 0.000821 0.017238
4.10668 7.48169 10.66828 -0.003102 0.006685 0.003920
25.61255 9.88123 9.69501 -0.008820 0.002118 0.005271
24.36702 10.68275 8.72567 -0.006432 0.004763 -0.008511
24.38571 10.83939 10.55177 0.003377 -0.006179 -0.008392
2.50242 11.85257 10.35238 0.017166 0.000581 0.001577
3.72807 12.45804 11.50691 0.003003 0.006762 0.013010
4.02812 12.56348 9.73986 0.013940 0.005426 -0.002614
5.86158 8.60564 10.61238 0.001570 -0.000122 0.002796
23.82850 8.98210 9.79339 0.006541 0.015697 -0.001347
4.13614 10.63390 10.55878 0.010261 -0.010205 0.001980
-----------------------------------------------------------------------------------
total drift: -0.018287 -0.022812 0.016213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7469072265 eV
energy without entropy= -111.7278496821 energy(sigma->0) = -111.74055471
d Force = 0.9491319E-05[ 0.142E-05, 0.176E-04] d Energy = 0.1617841E-04-0.669E-05
d Force =-0.8328057E-01[-0.832E-01,-0.833E-01] d Ewald =-0.8328057E-01-0.100E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4730919E-04 (-0.2132620E-03)
number of electron 53.9999983 magnetization 1.7411750
augmentation part 2.3922479 magnetization 0.1786772
free energy = -0.111746949811E+03 energy without entropy= -0.111727763334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2893042E-04 (-0.8585802E-05)
number of electron 53.9999983 magnetization 1.7412855
augmentation part 2.3915228 magnetization 0.1693606
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2034
0.2034
free energy = -0.111746920881E+03 energy without entropy= -0.111728972230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1078244E-05 (-0.1522471E-05)
number of electron 53.9999983 magnetization 1.7412855
augmentation part 2.3915228 magnetization 0.1693606
free energy = -0.111746919802E+03 energy without entropy= -0.111728478268E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3571 2 -59.1183 3 -59.3882 4 -60.0069 5 -59.2649
6 -60.1001 7 -42.5195 8 -42.5425 9 -42.5519 10 -42.2554
11 -42.3186 12 -42.2237 13 -42.1596 14 -41.4965 15 -41.4593
16 -42.3577 17 -42.3694 18 -42.3543 19 -81.0702 20 -79.6883
21 -81.1067
E-fermi : -4.5610 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 -25.9385 1.00000
2 -25.4828 1.00000
3 -24.4425 1.00000
4 -19.3750 1.00000
5 -17.5525 1.00000
6 -17.1629 1.00000
7 -15.7125 1.00000
8 -14.7329 1.00000
9 -13.3720 1.00000
10 -12.2665 1.00000
11 -11.9211 1.00000
12 -11.4331 1.00000
13 -11.3512 1.00000
14 -11.1752 1.00000
15 -10.9443 1.00000
16 -10.7236 1.00000
17 -10.3918 1.00000
18 -10.3495 1.00000
19 -9.5395 1.00000
20 -9.0496 1.00000
21 -8.2058 1.00000
22 -7.8670 1.00000
23 -7.8247 1.00000
24 -7.3548 1.00000
25 -7.2682 1.00000
26 -6.4504 1.00000
27 -5.3886 1.00000
28 -4.6618 0.87234
29 -2.1063 -0.00000
30 -0.7377 -0.00000
31 -0.5916 -0.00000
32 -0.3420 -0.00000
33 -0.2378 -0.00000
34 -0.1168 -0.00000
35 -0.0897 -0.00000
36 0.1354 -0.00000
37 0.1611 -0.00000
38 0.2118 -0.00000
39 0.2570 -0.00000
40 0.2913 -0.00000
41 0.3290 -0.00000
42 0.3446 -0.00000
43 0.4081 -0.00000
44 0.4534 -0.00000
45 0.4553 -0.00000
46 0.5105 -0.00000
47 0.5399 -0.00000
48 0.5621 -0.00000
49 0.5699 -0.00000
50 0.6000 -0.00000
51 0.6195 -0.00000
52 0.6466 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8470 1.00000
2 -25.3928 1.00000
3 -23.5488 1.00000
4 -19.3328 1.00000
5 -17.5235 1.00000
6 -17.1429 1.00000
7 -15.3868 1.00000
8 -14.6613 1.00000
9 -13.2717 1.00000
10 -12.2176 1.00000
11 -11.8552 1.00000
12 -11.3754 1.00000
13 -11.3212 1.00000
14 -11.1384 1.00000
15 -10.9291 1.00000
16 -10.3402 1.00000
17 -10.2546 1.00000
18 -10.0750 1.00000
19 -9.1090 1.00000
20 -8.8588 1.00000
21 -8.0250 1.00000
22 -7.7833 1.00000
23 -7.7374 1.00000
24 -7.3050 1.00000
25 -7.1772 1.00000
26 -4.9846 1.00536
27 -4.4582 0.12230
28 -3.1613 -0.00000
29 -2.0328 -0.00000
30 -0.6150 -0.00000
31 -0.4675 -0.00000
32 -0.2664 -0.00000
33 -0.1257 -0.00000
34 -0.0460 -0.00000
35 0.0919 -0.00000
36 0.1805 -0.00000
37 0.2359 -0.00000
38 0.2762 -0.00000
39 0.3015 -0.00000
40 0.3456 -0.00000
41 0.4086 -0.00000
42 0.4248 -0.00000
43 0.4865 -0.00000
44 0.4963 -0.00000
45 0.5130 -0.00000
46 0.5534 -0.00000
47 0.5836 -0.00000
48 0.5924 -0.00000
49 0.6064 -0.00000
50 0.6304 -0.00000
51 0.6565 -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
19.733 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.178 -4.581 -1.690 -1.559 -1.640 0.661 0.501 0.651
-4.581 2.585 1.185 0.968 1.159 -0.419 -0.255 -0.417
-1.690 1.185 5.101 -0.427 -0.461 -1.622 0.140 0.221
-1.559 0.968 -0.427 2.580 -0.501 0.139 -0.579 0.160
-1.640 1.159 -0.461 -0.501 4.989 0.220 0.161 -1.558
0.661 -0.419 -1.622 0.139 0.220 0.542 -0.038 -0.091
0.501 -0.255 0.140 -0.579 0.161 -0.038 0.154 -0.044
0.651 -0.417 0.221 0.160 -1.558 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.561 -0.355 0.014 -0.050 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.257 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.050 0.257 0.160 0.565 0.132 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1064.60221 1797.46661 172.59646 190.65713 -319.07656 -338.55592
Hartree 1713.69988 2187.86641 1035.83411 99.00819 -261.63680 -240.21786
E(xc) -214.44737 -213.27222 -214.39886 0.70765 0.04879 -0.38441
Local -3344.20219 -4523.62566 -1802.43727 -283.07906 579.14640 571.87485
n-local -85.98425 -84.44460 -95.23668 -1.74109 -2.98291 -1.46040
augment 13.15271 12.11961 16.50848 0.25347 0.58034 0.29231
Kinetic 848.91198 820.08334 882.74370 -5.69422 3.84700 8.39588
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3228757 -2.8623585 -3.4459074 0.1120772 -0.0737464 -0.0555467
in kB -0.4436530 -0.3821672 -0.4600796 0.0149640 -0.0098462 -0.0074163
external PRESSURE = -0.4286332 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.964E+02 -.599E+02 -.818E+02 0.972E+02 0.606E+02 0.800E+02 -.808E+00 -.632E+00 0.180E+01 -.381E-02 -.243E-02 -.694E-02
-.467E+02 0.308E+02 0.744E+02 0.451E+02 -.325E+02 -.733E+02 0.163E+01 0.161E+01 -.104E+01 0.297E-02 0.465E-02 -.136E-01
-.123E+03 -.129E+03 0.190E+02 0.123E+03 0.130E+03 -.190E+02 -.686E+00 -.544E+00 -.157E-01 0.936E-02 0.978E-02 -.108E-02
0.679E+02 0.169E+03 -.789E+02 -.720E+02 -.175E+03 0.818E+02 0.414E+01 0.510E+01 -.296E+01 -.722E-02 -.137E-01 0.578E-02
-.461E+02 -.115E+03 0.110E+02 0.471E+02 0.119E+03 -.113E+02 -.949E+00 -.429E+01 0.304E+00 -.128E-01 -.265E-01 0.959E-02
0.112E+03 -.163E+03 -.555E+01 -.115E+03 0.169E+03 0.538E+01 0.309E+01 -.641E+01 0.174E+00 -.103E-01 0.832E-02 -.557E-02
-.170E+02 0.288E+02 0.680E+02 0.173E+02 -.317E+02 -.727E+02 -.345E+00 0.288E+01 0.474E+01 -.313E-03 -.331E-03 -.331E-02
-.477E+02 -.337E+02 0.457E+02 0.510E+02 0.357E+02 -.499E+02 -.329E+01 -.202E+01 0.421E+01 0.173E-02 0.105E-02 -.434E-03
-.207E+02 -.490E+02 -.455E+02 0.206E+02 0.520E+02 0.503E+02 0.343E-01 -.304E+01 -.483E+01 0.214E-02 0.169E-02 -.641E-03
-.263E+02 0.752E+02 -.128E+02 0.292E+02 -.801E+02 0.132E+02 -.290E+01 0.490E+01 -.355E+00 -.452E-03 -.145E-02 0.131E-02
0.226E+02 0.854E+01 -.729E+02 -.241E+02 -.696E+01 0.781E+02 0.147E+01 -.158E+01 -.519E+01 -.165E-02 -.265E-02 0.260E-04
0.611E+02 0.378E+02 0.256E+02 -.658E+02 -.386E+02 -.286E+02 0.471E+01 0.841E+00 0.302E+01 -.886E-03 -.253E-02 0.176E-03
-.598E+02 0.475E+01 0.940E+00 0.647E+02 -.596E+01 -.911E+00 -.493E+01 0.121E+01 -.236E-01 -.506E-02 -.213E-02 0.257E-03
0.751E+01 -.378E+02 0.530E+02 -.829E+01 0.403E+02 -.577E+02 0.769E+00 -.253E+01 0.462E+01 -.633E-04 -.394E-02 0.442E-02
0.668E+01 -.462E+02 -.455E+02 -.735E+01 0.494E+02 0.496E+02 0.682E+00 -.328E+01 -.414E+01 -.126E-02 -.430E-02 -.204E-02
0.771E+02 -.137E+02 0.106E+02 -.827E+02 0.132E+02 -.116E+02 0.560E+01 0.496E+00 0.974E+00 -.216E-02 0.784E-03 -.687E-03
0.823E+01 -.507E+02 -.595E+02 -.752E+01 0.533E+02 0.644E+02 -.706E+00 -.261E+01 -.492E+01 -.198E-02 0.193E-02 -.855E-03
-.452E+01 -.586E+02 0.464E+02 0.677E+01 0.617E+02 -.504E+02 -.224E+01 -.315E+01 0.408E+01 -.252E-02 0.978E-03 -.155E-02
-.154E+03 0.119E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.258E+02 0.752E+01 0.196E+02 -.523E-02 -.354E-01 -.894E-02
0.123E+03 0.169E+03 -.140E+02 -.144E+03 -.205E+03 0.172E+02 0.212E+02 0.365E+02 -.323E+01 -.329E-02 0.197E-02 -.173E-02
0.138E+03 0.542E+02 -.822E+01 -.155E+03 -.824E+02 0.582E+01 0.165E+02 0.282E+02 0.242E+01 -.405E-01 0.567E-02 -.132E-01
-----------------------------------------------------------------------------------------------
-.171E+02 -.591E+02 -.192E+02 -.284E-13 -.853E-13 -.373E-13 0.171E+02 0.592E+02 0.192E+02 -.832E-01 -.586E-01 -.390E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73976 10.24129 10.70444 0.006021 0.008734 0.005262
6.84503 10.93728 9.36779 -0.009641 -0.018501 -0.005540
7.55165 12.06774 9.50322 0.007534 0.013402 -0.009978
5.02184 7.64305 11.25803 -0.002435 -0.005426 -0.008606
24.52269 10.14743 9.68952 -0.004082 0.001130 0.001418
3.58051 11.95159 10.54001 -0.006222 -0.005290 -0.003040
6.91154 10.37144 8.42836 0.001483 0.004672 0.005031
8.18141 12.45717 8.69763 -0.007945 0.002187 0.002482
7.54001 12.65095 10.42885 -0.003491 0.004068 0.005024
5.58249 6.70073 11.32512 -0.000843 0.000451 -0.005014
4.73967 7.96598 12.27267 0.000909 -0.001103 0.008208
4.10640 7.48216 10.66845 -0.002792 0.007186 0.002806
25.61242 9.88134 9.69519 -0.002544 -0.000955 0.005255
24.36677 10.68277 8.72549 -0.004581 0.002996 -0.005984
24.38573 10.83914 10.55164 0.004311 -0.005364 -0.005799
2.50264 11.85260 10.35231 0.008013 -0.001359 -0.000761
3.72783 12.45801 11.50731 0.002009 0.002947 0.008370
4.02850 12.56374 9.74030 0.010872 0.002885 -0.000232
5.86164 8.60571 10.61237 0.000416 -0.007264 0.000280
23.82861 8.98215 9.79345 -0.000017 -0.000851 0.001311
4.13637 10.63385 10.55881 0.003024 -0.004544 -0.000494
-----------------------------------------------------------------------------------
total drift: -0.019083 -0.023284 0.018694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7469198024 eV
energy without entropy= -111.7284782677 energy(sigma->0) = -111.74077262
d Force = 0.4711755E-04[ 0.321E-04, 0.621E-04] d Energy = 0.1257595E-04 0.345E-04
d Force =-0.1218729E+00[-0.122E+00,-0.122E+00] d Ewald =-0.1218729E+00-0.465E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000013 1 .order -0.000047 -0.000062 -0.000032
(g-gl).g = 0.199E-03 g.g = 0.252E-03 gl.gl = 0.359E-03
g(Force) = 0.252E-03 g(Stress)= 0.000E+00 ortho = 0.111E-04
gamma = 0.55408
trial = 0.24036
opt step = 0.49740 (harmonic = 0.49740) maximal distance =0.00096461
next E = -111.746972 (d E = -0.00006)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2975263E-04 (-0.2427496E-03)
number of electron 53.9999982 magnetization 1.7410466
augmentation part 2.3924025 magnetization 0.1788997
free energy = -0.111746950633E+03 energy without entropy= -0.111727715635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2350496E-04 (-0.1227237E-04)
number of electron 53.9999982 magnetization 1.7411378
augmentation part 2.3918066 magnetization 0.1713671
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2790
0.2790
free energy = -0.111746927128E+03 energy without entropy= -0.111728761365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9957853E-06 (-0.1803652E-05)
number of electron 53.9999982 magnetization 1.7411378
augmentation part 2.3918066 magnetization 0.1713671
free energy = -0.111746928124E+03 energy without entropy= -0.111728417617E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3572 2 -59.1181 3 -59.3883 4 -60.0081 5 -59.2642
6 -60.1012 7 -42.5187 8 -42.5448 9 -42.5478 10 -42.2561
11 -42.3153 12 -42.2244 13 -42.1608 14 -41.4913 15 -41.4603
16 -42.3623 17 -42.3679 18 -42.3534 19 -81.0721 20 -79.6878
21 -81.1073
E-fermi : -4.5605 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 -25.9400 1.00000
2 -25.4841 1.00000
3 -24.4448 1.00000
4 -19.3751 1.00000
5 -17.5537 1.00000
6 -17.1639 1.00000
7 -15.7111 1.00000
8 -14.7324 1.00000
9 -13.3723 1.00000
10 -12.2677 1.00000
11 -11.9215 1.00000
12 -11.4327 1.00000
13 -11.3529 1.00000
14 -11.1747 1.00000
15 -10.9459 1.00000
16 -10.7244 1.00000
17 -10.3909 1.00000
18 -10.3488 1.00000
19 -9.5397 1.00000
20 -9.0499 1.00000
21 -8.2063 1.00000
22 -7.8684 1.00000
23 -7.8255 1.00000
24 -7.3556 1.00000
25 -7.2692 1.00000
26 -6.4488 1.00000
27 -5.3872 1.00000
28 -4.6611 0.87184
29 -2.1060 -0.00000
30 -0.7381 -0.00000
31 -0.5921 -0.00000
32 -0.3425 -0.00000
33 -0.2373 -0.00000
34 -0.1162 -0.00000
35 -0.0899 -0.00000
36 0.1357 -0.00000
37 0.1607 -0.00000
38 0.2112 -0.00000
39 0.2560 -0.00000
40 0.2904 -0.00000
41 0.3271 -0.00000
42 0.3457 -0.00000
43 0.4068 -0.00000
44 0.4518 -0.00000
45 0.4562 -0.00000
46 0.5094 -0.00000
47 0.5379 -0.00000
48 0.5612 -0.00000
49 0.5710 -0.00000
50 0.5996 -0.00000
51 0.6185 -0.00000
52 0.6465 -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 -25.3941 1.00000
3 -23.5517 1.00000
4 -19.3329 1.00000
5 -17.5247 1.00000
6 -17.1439 1.00000
7 -15.3854 1.00000
8 -14.6608 1.00000
9 -13.2721 1.00000
10 -12.2188 1.00000
11 -11.8556 1.00000
12 -11.3753 1.00000
13 -11.3226 1.00000
14 -11.1379 1.00000
15 -10.9307 1.00000
16 -10.3392 1.00000
17 -10.2538 1.00000
18 -10.0757 1.00000
19 -9.1092 1.00000
20 -8.8593 1.00000
21 -8.0256 1.00000
22 -7.7847 1.00000
23 -7.7382 1.00000
24 -7.3058 1.00000
25 -7.1784 1.00000
26 -4.9834 1.00542
27 -4.4578 0.12274
28 -3.1606 -0.00000
29 -2.0325 -0.00000
30 -0.6140 -0.00000
31 -0.4670 -0.00000
32 -0.2646 -0.00000
33 -0.1244 -0.00000
34 -0.0449 -0.00000
35 0.0939 -0.00000
36 0.1834 -0.00000
37 0.2399 -0.00000
38 0.2788 -0.00000
39 0.3047 -0.00000
40 0.3473 -0.00000
41 0.4123 -0.00000
42 0.4266 -0.00000
43 0.4869 -0.00000
44 0.5005 -0.00000
45 0.5173 -0.00000
46 0.5579 -0.00000
47 0.5852 -0.00000
48 0.5951 -0.00000
49 0.6081 -0.00000
50 0.6326 -0.00000
51 0.6603 -0.00000
52 0.6828 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.438 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
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pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
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total augmentation occupancy for first ion, spin component: 1
9.185 -4.585 -1.693 -1.559 -1.642 0.662 0.501 0.652
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0.652 -0.418 0.221 0.160 -1.559 -0.091 -0.044 0.513
total augmentation occupancy for first ion, spin component: 2
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-0.355 0.288 0.068 0.257 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.160 0.564 0.132 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.001
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1064.70744 1797.63447 172.45363 190.65725 -319.17480 -338.67266
Hartree 1713.73099 2187.91186 1035.84238 98.99558 -261.69077 -240.23484
E(xc) -214.44863 -213.27366 -214.40000 0.70790 0.04808 -0.38389
Local -3344.31322 -4523.81806 -1802.34397 -283.06130 579.33466 571.91535
n-local -85.98992 -84.44033 -95.24360 -1.74673 -2.96963 -1.48403
augment 13.15441 12.12000 16.51146 0.25426 0.57492 0.30301
Kinetic 848.91416 820.07999 882.76712 -5.68588 3.80448 8.49543
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3006305 -2.8415874 -3.4688427 0.1210836 -0.0730553 -0.0616328
in kB -0.4406829 -0.3793939 -0.4631418 0.0161665 -0.0097540 -0.0082289
external PRESSURE = -0.4277395 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.964E+02 -.600E+02 -.818E+02 0.973E+02 0.606E+02 0.800E+02 -.800E+00 -.618E+00 0.181E+01 -.384E-02 -.242E-02 -.611E-02
-.467E+02 0.309E+02 0.743E+02 0.451E+02 -.325E+02 -.733E+02 0.164E+01 0.161E+01 -.105E+01 0.149E-02 0.439E-02 -.112E-01
-.123E+03 -.129E+03 0.190E+02 0.123E+03 0.130E+03 -.190E+02 -.687E+00 -.539E+00 -.622E-02 0.741E-02 0.781E-02 0.148E-02
0.679E+02 0.169E+03 -.789E+02 -.721E+02 -.175E+03 0.818E+02 0.414E+01 0.510E+01 -.295E+01 -.625E-02 -.113E-01 0.613E-02
-.462E+02 -.115E+03 0.110E+02 0.471E+02 0.119E+03 -.114E+02 -.951E+00 -.429E+01 0.308E+00 -.100E-01 -.206E-01 0.146E-01
0.112E+03 -.163E+03 -.556E+01 -.115E+03 0.169E+03 0.540E+01 0.310E+01 -.641E+01 0.177E+00 -.768E-02 0.706E-02 -.517E-02
-.170E+02 0.288E+02 0.680E+02 0.174E+02 -.317E+02 -.727E+02 -.347E+00 0.288E+01 0.474E+01 -.600E-03 -.270E-03 -.289E-02
-.477E+02 -.337E+02 0.457E+02 0.510E+02 0.357E+02 -.499E+02 -.329E+01 -.202E+01 0.421E+01 0.179E-02 0.937E-03 -.401E-03
-.207E+02 -.490E+02 -.455E+02 0.206E+02 0.520E+02 0.503E+02 0.353E-01 -.304E+01 -.483E+01 0.186E-02 0.111E-02 -.608E-03
-.263E+02 0.752E+02 -.128E+02 0.292E+02 -.801E+02 0.132E+02 -.290E+01 0.490E+01 -.354E+00 -.307E-03 -.110E-02 0.141E-02
0.226E+02 0.856E+01 -.729E+02 -.240E+02 -.699E+01 0.781E+02 0.147E+01 -.157E+01 -.518E+01 -.142E-02 -.230E-02 -.457E-03
0.611E+02 0.377E+02 0.256E+02 -.658E+02 -.386E+02 -.286E+02 0.472E+01 0.839E+00 0.301E+01 -.649E-03 -.229E-02 0.142E-03
-.598E+02 0.473E+01 0.928E+00 0.647E+02 -.595E+01 -.896E+00 -.494E+01 0.121E+01 -.251E-01 -.397E-02 -.184E-02 0.119E-03
0.752E+01 -.378E+02 0.530E+02 -.830E+01 0.403E+02 -.576E+02 0.770E+00 -.252E+01 0.461E+01 0.631E-03 -.328E-02 0.452E-02
0.667E+01 -.462E+02 -.455E+02 -.735E+01 0.494E+02 0.496E+02 0.681E+00 -.328E+01 -.414E+01 -.151E-02 -.339E-02 -.112E-02
0.771E+02 -.137E+02 0.106E+02 -.827E+02 0.132E+02 -.116E+02 0.561E+01 0.496E+00 0.976E+00 -.202E-02 0.650E-03 -.673E-03
0.823E+01 -.507E+02 -.595E+02 -.753E+01 0.533E+02 0.644E+02 -.705E+00 -.261E+01 -.492E+01 -.163E-02 0.155E-02 -.122E-02
-.455E+01 -.586E+02 0.463E+02 0.679E+01 0.617E+02 -.504E+02 -.224E+01 -.315E+01 0.407E+01 -.248E-02 0.553E-03 -.131E-02
-.154E+03 0.119E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.258E+02 0.752E+01 0.196E+02 -.532E-02 -.326E-01 -.888E-02
0.123E+03 0.169E+03 -.140E+02 -.144E+03 -.205E+03 0.173E+02 0.212E+02 0.365E+02 -.324E+01 -.455E-02 -.913E-03 -.450E-03
0.138E+03 0.541E+02 -.822E+01 -.155E+03 -.823E+02 0.581E+01 0.165E+02 0.282E+02 0.242E+01 -.402E-01 0.704E-02 -.124E-01
-----------------------------------------------------------------------------------------------
-.171E+02 -.592E+02 -.192E+02 -.568E-13 0.426E-13 0.178E-14 0.172E+02 0.592E+02 0.193E+02 -.792E-01 -.512E-01 -.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73975 10.24104 10.70436 0.009757 0.017774 0.005704
6.84511 10.93716 9.36789 -0.008714 -0.021693 -0.011325
7.55159 12.06769 9.50288 0.005487 0.022439 0.008018
5.02189 7.64314 11.25778 -0.007129 -0.004153 0.004982
24.52266 10.14716 9.68936 -0.006532 0.012771 -0.009907
3.58033 11.95156 10.54015 0.012645 -0.000709 0.002245
6.91203 10.37127 8.42843 -0.000127 0.004317 0.007031
8.18116 12.45735 8.69749 -0.005000 0.002507 -0.002186
7.53976 12.65120 10.42877 -0.003155 -0.001667 -0.005063
5.58220 6.70063 11.32456 0.000021 -0.000235 -0.005857
4.73998 7.96574 12.27301 0.003889 -0.003698 -0.002090
4.10610 7.48265 10.66863 -0.002430 0.007460 0.001855
25.61228 9.88144 9.69539 0.002769 -0.002373 0.006512
24.36650 10.68279 8.72531 -0.003531 0.001655 -0.001048
24.38576 10.83887 10.55150 0.004931 -0.005333 -0.003594
2.50288 11.85262 10.35223 -0.002221 -0.003487 -0.003088
3.72757 12.45797 11.50774 0.000414 -0.001310 0.002776
4.02892 12.56402 9.74078 0.007311 -0.000116 0.002575
5.86170 8.60578 10.61237 0.001206 -0.014835 -0.000973
23.82873 8.98220 9.79352 -0.004659 -0.009684 0.003942
4.13662 10.63379 10.55884 -0.004932 0.000368 -0.000507
-----------------------------------------------------------------------------------
total drift: -0.017370 -0.021801 0.017279
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7469281241 eV
energy without entropy= -111.7284176169 energy(sigma->0) = -111.74075796
d Force = 0.1920727E-04[ 0.408E-05, 0.343E-04] d Energy = 0.8321704E-05 0.109E-04
d Force =-0.1302636E+00[-0.130E+00,-0.130E+00] d Ewald =-0.1302636E+00-0.562E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 1) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1526791E-04 (-0.2204539E-03)
number of electron 53.9999982 magnetization 1.7414606
augmentation part 2.3917961 magnetization 0.1714038
free energy = -0.111746942396E+03 energy without entropy= -0.111728677141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3279905E-04 (-0.2441873E-04)
number of electron 53.9999982 magnetization 1.7412756
augmentation part 2.3930010 magnetization 0.1840252
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2823
0.2823
free energy = -0.111746975195E+03 energy without entropy= -0.111726948473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3151872E-04 (-0.4675344E-05)
number of electron 53.9999982 magnetization 1.7413439
augmentation part 2.3925192 magnetization 0.1800316
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1640
0.2914 0.0367
free energy = -0.111746943677E+03 energy without entropy= -0.111727584517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4294306E-04 (-0.1069885E-05)
number of electron 53.9999982 magnetization 1.7414240
augmentation part 2.3928341 magnetization 0.1841132
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6823
0.6288 0.7091 0.7091
free energy = -0.111746900734E+03 energy without entropy= -0.111727060067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 5) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1697486E-04 (-0.7972779E-06)
number of electron 53.9999982 magnetization 1.7412717
augmentation part 2.3931286 magnetization 0.1875678
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
1.8972 1.8972 0.3948 0.3948
free energy = -0.111746917708E+03 energy without entropy= -0.111726637237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3312766E-04 (-0.1151570E-04)
number of electron 53.9999982 magnetization 1.7411866
augmentation part 2.3922278 magnetization 0.1766443
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0690
1.8054 1.8054 0.9335 0.4004 0.4004
free energy = -0.111746884581E+03 energy without entropy= -0.111727914606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9402627E-04 (-0.3688853E-05)
number of electron 53.9999982 magnetization 1.7411449
augmentation part 2.3920984 magnetization 0.1749380
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1374
1.7823 1.7823 1.7438 0.4000 0.4000 0.7162
free energy = -0.111746978607E+03 energy without entropy= -0.111728235465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1110811E-04 (-0.1669354E-05)
number of electron 53.9999982 magnetization 1.7410852
augmentation part 2.3921574 magnetization 0.1756246
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
2.0020 2.0020 2.0615 0.4003 0.4003 0.9995 0.6942
free energy = -0.111746989715E+03 energy without entropy= -0.111728144147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4478562E-05 (-0.2650782E-05)
number of electron 53.9999982 magnetization 1.7410852
augmentation part 2.3921574 magnetization 0.1756246
free energy = -0.111746985237E+03 energy without entropy= -0.111728161563E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3558 2 -59.1175 3 -59.3889 4 -60.0085 5 -59.2643
6 -60.1024 7 -42.5207 8 -42.5461 9 -42.5492 10 -42.2567
11 -42.3146 12 -42.2248 13 -42.1616 14 -41.4870 15 -41.4666
16 -42.3636 17 -42.3667 18 -42.3542 19 -81.0697 20 -79.6903
21 -81.1070
E-fermi : -4.5610 XC(G=0): -0.2818 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9392 1.00000
2 -25.4834 1.00000
3 -24.4464 1.00000
4 -19.3720 1.00000
5 -17.5532 1.00000
6 -17.1634 1.00000
7 -15.7124 1.00000
8 -14.7339 1.00000
9 -13.3722 1.00000
10 -12.2671 1.00000
11 -11.9214 1.00000
12 -11.4319 1.00000
13 -11.3529 1.00000
14 -11.1742 1.00000
15 -10.9463 1.00000
16 -10.7254 1.00000
17 -10.3886 1.00000
18 -10.3500 1.00000
19 -9.5413 1.00000
20 -9.0514 1.00000
21 -8.2060 1.00000
22 -7.8678 1.00000
23 -7.8249 1.00000
24 -7.3536 1.00000
25 -7.2687 1.00000
26 -6.4507 1.00000
27 -5.3891 1.00000
28 -4.6611 0.87054
29 -2.1084 -0.00000
30 -0.7373 -0.00000
31 -0.5915 -0.00000
32 -0.3413 -0.00000
33 -0.2338 -0.00000
34 -0.1121 -0.00000
35 -0.0897 -0.00000
36 0.1240 -0.00000
37 0.1563 -0.00000
38 0.2073 -0.00000
39 0.2504 -0.00000
40 0.2867 -0.00000
41 0.3175 -0.00000
42 0.3447 -0.00000
43 0.4152 -0.00000
44 0.4518 -0.00000
45 0.4596 -0.00000
46 0.5051 -0.00000
47 0.5370 -0.00000
48 0.5521 -0.00000
49 0.5650 -0.00000
50 0.5873 -0.00000
51 0.6068 -0.00000
52 0.6352 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8477 1.00000
2 -25.3933 1.00000
3 -23.5526 1.00000
4 -19.3298 1.00000
5 -17.5242 1.00000
6 -17.1434 1.00000
7 -15.3864 1.00000
8 -14.6623 1.00000
9 -13.2720 1.00000
10 -12.2182 1.00000
11 -11.8555 1.00000
12 -11.3745 1.00000
13 -11.3226 1.00000
14 -11.1374 1.00000
15 -10.9311 1.00000
16 -10.3370 1.00000
17 -10.2549 1.00000
18 -10.0761 1.00000
19 -9.1105 1.00000
20 -8.8610 1.00000
21 -8.0249 1.00000
22 -7.7836 1.00000
23 -7.7382 1.00000
24 -7.3038 1.00000
25 -7.1778 1.00000
26 -4.9849 1.00533
27 -4.4588 0.12414
28 -3.1603 -0.00000
29 -2.0350 -0.00000
30 -0.6194 -0.00000
31 -0.4726 -0.00000
32 -0.2712 -0.00000
33 -0.1325 -0.00000
34 -0.0504 -0.00000
35 0.0907 -0.00000
36 0.1947 -0.00000
37 0.2357 -0.00000
38 0.2840 -0.00000
39 0.3058 -0.00000
40 0.3585 -0.00000
41 0.4077 -0.00000
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46 0.5616 -0.00000
47 0.5925 -0.00000
48 0.6028 -0.00000
49 0.6113 -0.00000
50 0.6409 -0.00000
51 0.6709 -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
19.733 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.007
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0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
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-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.012 -0.012 -0.022 -0.021 -0.023
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-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.183 -4.584 -1.691 -1.559 -1.641 0.662 0.501 0.652
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-1.691 1.185 5.104 -0.428 -0.462 -1.623 0.140 0.221
-1.559 0.967 -0.428 2.580 -0.502 0.139 -0.580 0.160
-1.641 1.160 -0.462 -0.502 4.992 0.221 0.161 -1.559
0.662 -0.420 -1.623 0.139 0.221 0.543 -0.038 -0.091
0.501 -0.256 0.140 -0.580 0.161 -0.038 0.154 -0.044
0.652 -0.418 0.221 0.160 -1.559 -0.091 -0.044 0.513
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.256 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.159 0.564 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.001
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1064.62866 1797.58650 172.50614 190.59496 -319.21527 -338.79476
Hartree 1713.69067 2187.89114 1035.77387 98.98990 -261.68678 -240.29169
E(xc) -214.44667 -213.27139 -214.39738 0.70793 0.04713 -0.38232
Local -3344.20014 -4523.76844 -1802.28210 -283.00067 579.36399 572.08765
n-local -86.00070 -84.45671 -95.25196 -1.74315 -2.96975 -1.49049
augment 13.15811 12.12312 16.51320 0.25333 0.57302 0.30747
Kinetic 848.92602 820.08711 882.74820 -5.69250 3.79284 8.51608
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2998967 -2.8645283 -3.4458864 0.1097974 -0.0948040 -0.0480591
in kB -0.4405850 -0.3824569 -0.4600768 0.0146596 -0.0126577 -0.0064166
external PRESSURE = -0.4277062 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.600E+02 -.819E+02 0.973E+02 0.606E+02 0.800E+02 -.794E+00 -.616E+00 0.183E+01 -.890E-03 -.732E-03 -.557E-03
-.468E+02 0.308E+02 0.743E+02 0.452E+02 -.324E+02 -.733E+02 0.164E+01 0.162E+01 -.104E+01 -.957E-04 -.495E-03 -.810E-03
-.123E+03 -.129E+03 0.190E+02 0.123E+03 0.130E+03 -.190E+02 -.695E+00 -.547E+00 -.422E-02 0.123E-03 0.845E-03 -.657E-03
0.679E+02 0.169E+03 -.789E+02 -.721E+02 -.175E+03 0.818E+02 0.413E+01 0.510E+01 -.294E+01 -.170E-03 -.379E-03 -.474E-03
-.461E+02 -.115E+03 0.111E+02 0.471E+02 0.119E+03 -.115E+02 -.949E+00 -.429E+01 0.321E+00 -.347E-03 -.801E-03 0.284E-02
0.112E+03 -.163E+03 -.559E+01 -.115E+03 0.169E+03 0.542E+01 0.310E+01 -.640E+01 0.177E+00 -.106E-02 0.253E-03 -.609E-04
-.170E+02 0.288E+02 0.680E+02 0.174E+02 -.317E+02 -.727E+02 -.351E+00 0.288E+01 0.475E+01 -.225E-04 -.178E-03 -.238E-03
-.477E+02 -.337E+02 0.457E+02 0.510E+02 0.357E+02 -.499E+02 -.329E+01 -.202E+01 0.421E+01 0.126E-03 0.180E-03 -.234E-03
-.206E+02 -.490E+02 -.455E+02 0.206E+02 0.520E+02 0.503E+02 0.369E-01 -.304E+01 -.483E+01 0.327E-04 0.306E-03 0.234E-04
-.263E+02 0.752E+02 -.128E+02 0.292E+02 -.801E+02 0.131E+02 -.290E+01 0.491E+01 -.351E+00 0.529E-04 -.154E-03 -.155E-04
0.225E+02 0.857E+01 -.729E+02 -.240E+02 -.701E+01 0.781E+02 0.147E+01 -.157E+01 -.518E+01 -.176E-03 -.650E-04 0.463E-04
0.611E+02 0.377E+02 0.256E+02 -.658E+02 -.385E+02 -.286E+02 0.472E+01 0.836E+00 0.301E+01 -.139E-03 -.124E-03 -.150E-03
-.598E+02 0.473E+01 0.908E+00 0.647E+02 -.594E+01 -.874E+00 -.494E+01 0.121E+01 -.281E-01 -.528E-03 -.566E-04 0.311E-03
0.753E+01 -.378E+02 0.530E+02 -.831E+01 0.403E+02 -.576E+02 0.771E+00 -.253E+01 0.462E+01 -.822E-05 -.253E-03 0.595E-03
0.666E+01 -.462E+02 -.455E+02 -.734E+01 0.494E+02 0.496E+02 0.680E+00 -.328E+01 -.414E+01 -.124E-04 -.487E-03 -.133E-03
0.771E+02 -.137E+02 0.106E+02 -.827E+02 0.132E+02 -.116E+02 0.561E+01 0.496E+00 0.978E+00 -.247E-03 0.305E-04 0.215E-04
0.825E+01 -.506E+02 -.595E+02 -.754E+01 0.532E+02 0.644E+02 -.704E+00 -.261E+01 -.492E+01 -.224E-03 0.135E-03 0.582E-05
-.456E+01 -.586E+02 0.463E+02 0.681E+01 0.617E+02 -.504E+02 -.224E+01 -.315E+01 0.407E+01 -.226E-03 0.104E-03 -.102E-03
-.154E+03 0.118E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.258E+02 0.751E+01 0.196E+02 -.458E-04 -.101E-02 -.120E-02
0.123E+03 0.169E+03 -.141E+02 -.144E+03 -.205E+03 0.173E+02 0.212E+02 0.365E+02 -.325E+01 0.217E-02 0.248E-02 0.116E-02
0.138E+03 0.541E+02 -.822E+01 -.155E+03 -.823E+02 0.580E+01 0.165E+02 0.282E+02 0.242E+01 -.155E-02 -.660E-03 -.425E-03
-----------------------------------------------------------------------------------------------
-.172E+02 -.592E+02 -.193E+02 0.000E+00 0.853E-13 -.595E-13 0.171E+02 0.592E+02 0.193E+02 -.324E-02 -.106E-02 -.590E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73988 10.24110 10.70438 0.008488 0.009869 0.002900
6.84506 10.93676 9.36781 0.010029 0.014266 -0.000164
7.55162 12.06797 9.50273 -0.015452 -0.006544 0.011323
5.02182 7.64315 11.25764 -0.008286 -0.003389 0.013132
24.52255 10.14713 9.68908 -0.003796 0.007262 -0.006438
3.58037 11.95154 10.54029 0.018485 0.003263 0.004625
6.91241 10.37121 8.42859 -0.000559 -0.002357 -0.001759
8.18089 12.45753 8.69736 -0.000791 0.004907 -0.006824
7.53952 12.65138 10.42864 -0.002780 -0.001317 -0.005490
5.58197 6.70055 11.32404 -0.000678 -0.001719 -0.005747
4.74028 7.96550 12.27324 0.005307 -0.005540 -0.007520
4.10583 7.48315 10.66880 -0.003952 0.006706 0.001102
25.61221 9.88150 9.69563 0.001937 -0.001682 0.004462
24.36624 10.68282 8.72515 -0.003443 0.001588 -0.001708
24.38585 10.83858 10.55133 0.003168 -0.003154 -0.002989
2.50303 11.85260 10.35212 -0.004265 -0.003560 -0.003989
3.72737 12.45793 11.50811 -0.000421 -0.004539 -0.001741
4.02935 12.56423 9.74119 0.005126 -0.002233 0.004851
5.86177 8.60563 10.61235 0.003035 -0.008726 -0.001305
23.82876 8.98210 9.79363 -0.003724 -0.005449 0.002497
4.13674 10.63375 10.55886 -0.007426 0.002346 0.000782
-----------------------------------------------------------------------------------
total drift: -0.017252 -0.020359 0.016206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7469852365 eV
energy without entropy= -111.7281615629 energy(sigma->0) = -111.74071068
d Force = 0.3065900E-04[ 0.135E-04, 0.478E-04] d Energy = 0.5711242E-04-0.265E-04
d Force = 0.7423262E-01[ 0.743E-01, 0.742E-01] d Ewald = 0.7423261E-01 0.577E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000057 1 .order -0.000031 -0.000048 -0.000014
(g-gl).g = 0.175E-03 g.g = 0.153E-03 gl.gl = 0.252E-03
g(Force) = 0.153E-03 g(Stress)= 0.000E+00 ortho = 0.159E-04
gamma = 0.69316
trial = 0.29177
opt step = 0.40725 (harmonic = 0.40725) maximal distance =0.00069401
next E = -111.746961 (d E = -0.00003)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.9542424E-05 (-0.3457693E-04)
number of electron 53.9999982 magnetization 1.7411334
augmentation part 2.3920668 magnetization 0.1747084
free energy = -0.111746999258E+03 energy without entropy= -0.111728270965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4633972E-05 (-0.9247948E-06)
number of electron 53.9999982 magnetization 1.7411334
augmentation part 2.3920668 magnetization 0.1747084
free energy = -0.111747003891E+03 energy without entropy= -0.111727967325E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3549 2 -59.1167 3 -59.3884 4 -60.0081 5 -59.2654
6 -60.1020 7 -42.5219 8 -42.5473 9 -42.5492 10 -42.2565
11 -42.3136 12 -42.2250 13 -42.1621 14 -41.4881 15 -41.4671
16 -42.3637 17 -42.3662 18 -42.3536 19 -81.0691 20 -79.6925
21 -81.1066
E-fermi : -4.5611 XC(G=0): -0.2812 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9387 1.00000
2 -25.4829 1.00000
3 -24.4484 1.00000
4 -19.3703 1.00000
5 -17.5527 1.00000
6 -17.1629 1.00000
7 -15.7134 1.00000
8 -14.7344 1.00000
9 -13.3719 1.00000
10 -12.2666 1.00000
11 -11.9211 1.00000
12 -11.4313 1.00000
13 -11.3526 1.00000
14 -11.1737 1.00000
15 -10.9462 1.00000
16 -10.7266 1.00000
17 -10.3874 1.00000
18 -10.3511 1.00000
19 -9.5429 1.00000
20 -9.0519 1.00000
21 -8.2057 1.00000
22 -7.8675 1.00000
23 -7.8244 1.00000
24 -7.3526 1.00000
25 -7.2683 1.00000
26 -6.4528 1.00000
27 -5.3907 1.00000
28 -4.6610 0.86978
29 -2.1092 -0.00000
30 -0.7366 -0.00000
31 -0.5908 -0.00000
32 -0.3405 -0.00000
33 -0.2316 -0.00000
34 -0.1101 -0.00000
35 -0.0894 -0.00000
36 0.1198 -0.00000
37 0.1545 -0.00000
38 0.2053 -0.00000
39 0.2472 -0.00000
40 0.2864 -0.00000
41 0.3131 -0.00000
42 0.3428 -0.00000
43 0.4173 -0.00000
44 0.4497 -0.00000
45 0.4629 -0.00000
46 0.5028 -0.00000
47 0.5344 -0.00000
48 0.5477 -0.00000
49 0.5639 -0.00000
50 0.5828 -0.00000
51 0.6040 -0.00000
52 0.6320 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8472 1.00000
2 -25.3928 1.00000
3 -23.5539 1.00000
4 -19.3280 1.00000
5 -17.5236 1.00000
6 -17.1429 1.00000
7 -15.3873 1.00000
8 -14.6628 1.00000
9 -13.2716 1.00000
10 -12.2176 1.00000
11 -11.8553 1.00000
12 -11.3738 1.00000
13 -11.3223 1.00000
14 -11.1368 1.00000
15 -10.9310 1.00000
16 -10.3358 1.00000
17 -10.2560 1.00000
18 -10.0768 1.00000
19 -9.1118 1.00000
20 -8.8615 1.00000
21 -8.0243 1.00000
22 -7.7830 1.00000
23 -7.7379 1.00000
24 -7.3028 1.00000
25 -7.1773 1.00000
26 -4.9863 1.00521
27 -4.4593 0.12501
28 -3.1596 -0.00000
29 -2.0358 -0.00000
30 -0.6223 -0.00000
31 -0.4756 -0.00000
32 -0.2749 -0.00000
33 -0.1382 -0.00000
34 -0.0538 -0.00000
35 0.0876 -0.00000
36 0.2025 -0.00000
37 0.2319 -0.00000
38 0.2854 -0.00000
39 0.3080 -0.00000
40 0.3711 -0.00000
41 0.4031 -0.00000
42 0.4208 -0.00000
43 0.4824 -0.00000
44 0.5008 -0.00000
45 0.5153 -0.00000
46 0.5652 -0.00000
47 0.6017 -0.00000
48 0.6076 -0.00000
49 0.6159 -0.00000
50 0.6496 -0.00000
51 0.6765 -0.00000
52 0.7044 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.012 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.012 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.184 -4.584 -1.689 -1.560 -1.642 0.661 0.501 0.652
-4.584 2.586 1.183 0.968 1.161 -0.419 -0.256 -0.418
-1.689 1.183 5.102 -0.428 -0.462 -1.622 0.140 0.221
-1.560 0.968 -0.428 2.581 -0.502 0.139 -0.580 0.160
-1.642 1.161 -0.462 -0.502 4.993 0.221 0.161 -1.560
0.661 -0.419 -1.622 0.139 0.221 0.542 -0.038 -0.091
0.501 -0.256 0.140 -0.580 0.161 -0.038 0.154 -0.045
0.652 -0.418 0.221 0.160 -1.560 -0.091 -0.045 0.513
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.256 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.159 0.564 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1064.59749 1797.56748 172.52693 190.57029 -319.23127 -338.84307
Hartree 1713.68417 2187.87914 1035.73789 98.98674 -261.68495 -240.31719
E(xc) -214.44620 -213.27055 -214.39650 0.70796 0.04718 -0.38240
Local -3344.16636 -4523.74408 -1802.23746 -282.97165 579.37738 572.16012
n-local -86.00796 -84.46598 -95.25660 -1.74080 -2.97066 -1.49213
augment 13.16087 12.12545 16.51455 0.25251 0.57322 0.30751
Kinetic 848.93809 820.09598 882.73899 -5.69851 3.79457 8.51676
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2957490 -2.8684102 -3.4280575 0.1065383 -0.0945260 -0.0504033
in kB -0.4400312 -0.3829751 -0.4576963 0.0142244 -0.0126206 -0.0067296
external PRESSURE = -0.4269009 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.600E+02 -.819E+02 0.973E+02 0.606E+02 0.800E+02 -.791E+00 -.615E+00 0.185E+01 0.946E-03 0.181E-02 0.298E-02
-.468E+02 0.308E+02 0.743E+02 0.452E+02 -.324E+02 -.732E+02 0.165E+01 0.162E+01 -.104E+01 -.195E-02 0.234E-02 0.689E-02
-.123E+03 -.129E+03 0.190E+02 0.123E+03 0.130E+03 -.190E+02 -.697E+00 -.551E+00 -.350E-02 -.430E-02 -.686E-02 0.348E-02
0.680E+02 0.169E+03 -.789E+02 -.721E+02 -.175E+03 0.818E+02 0.413E+01 0.510E+01 -.294E+01 0.196E-02 0.460E-02 0.503E-03
-.461E+02 -.115E+03 0.112E+02 0.471E+02 0.119E+03 -.115E+02 -.948E+00 -.429E+01 0.325E+00 0.687E-02 0.140E-01 0.882E-03
0.112E+03 -.163E+03 -.559E+01 -.115E+03 0.169E+03 0.542E+01 0.311E+01 -.640E+01 0.178E+00 0.395E-02 -.308E-02 0.575E-03
-.170E+02 0.288E+02 0.680E+02 0.174E+02 -.317E+02 -.728E+02 -.352E+00 0.288E+01 0.475E+01 -.482E-03 0.499E-03 0.108E-02
-.477E+02 -.337E+02 0.457E+02 0.510E+02 0.357E+02 -.499E+02 -.329E+01 -.202E+01 0.421E+01 -.282E-03 -.691E-03 0.492E-03
-.206E+02 -.490E+02 -.455E+02 0.206E+02 0.520E+02 0.503E+02 0.375E-01 -.304E+01 -.483E+01 -.637E-03 -.136E-02 0.329E-03
-.263E+02 0.752E+02 -.128E+02 0.292E+02 -.801E+02 0.131E+02 -.290E+01 0.491E+01 -.351E+00 0.283E-03 0.680E-03 0.253E-03
0.225E+02 0.858E+01 -.729E+02 -.240E+02 -.701E+01 0.781E+02 0.147E+01 -.157E+01 -.518E+01 0.420E-03 0.101E-02 -.483E-03
0.611E+02 0.377E+02 0.256E+02 -.659E+02 -.385E+02 -.286E+02 0.472E+01 0.835E+00 0.301E+01 0.485E-03 0.451E-03 -.177E-04
-.598E+02 0.472E+01 0.900E+00 0.647E+02 -.594E+01 -.866E+00 -.494E+01 0.121E+01 -.293E-01 0.235E-02 0.110E-02 0.130E-04
0.753E+01 -.378E+02 0.530E+02 -.831E+01 0.403E+02 -.576E+02 0.771E+00 -.253E+01 0.462E+01 0.641E-03 0.193E-02 -.120E-02
0.666E+01 -.462E+02 -.455E+02 -.734E+01 0.494E+02 0.496E+02 0.680E+00 -.328E+01 -.414E+01 0.487E-03 0.216E-02 0.138E-02
0.771E+02 -.137E+02 0.106E+02 -.827E+02 0.132E+02 -.116E+02 0.561E+01 0.496E+00 0.978E+00 0.885E-03 -.245E-03 0.157E-03
0.825E+01 -.506E+02 -.595E+02 -.755E+01 0.532E+02 0.644E+02 -.703E+00 -.260E+01 -.492E+01 0.848E-03 -.790E-03 -.496E-03
-.457E+01 -.586E+02 0.463E+02 0.681E+01 0.617E+02 -.504E+02 -.224E+01 -.315E+01 0.407E+01 0.202E-03 -.893E-03 0.416E-03
-.154E+03 0.118E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.258E+02 0.751E+01 0.196E+02 -.130E-03 0.135E-01 0.417E-02
0.123E+03 0.169E+03 -.141E+02 -.144E+03 -.205E+03 0.173E+02 0.212E+02 0.365E+02 -.326E+01 -.199E-02 0.309E-03 -.275E-03
0.138E+03 0.541E+02 -.822E+01 -.155E+03 -.823E+02 0.579E+01 0.165E+02 0.282E+02 0.243E+01 0.831E-02 0.121E-02 0.477E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.593E+02 -.193E+02 -.142E-12 -.128E-12 -.258E-13 0.172E+02 0.592E+02 0.193E+02 0.189E-01 0.317E-01 0.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73993 10.24112 10.70438 0.007223 0.006064 0.001235
6.84504 10.93660 9.36778 0.017799 0.027146 0.003937
7.55163 12.06808 9.50267 -0.023715 -0.017497 0.012186
5.02180 7.64315 11.25759 -0.008311 -0.002992 0.015939
24.52250 10.14712 9.68898 -0.002091 0.004749 -0.004062
3.58039 11.95153 10.54034 0.020267 0.004648 0.005549
6.91257 10.37118 8.42865 -0.000806 -0.005162 -0.005218
8.18078 12.45760 8.69730 0.000799 0.005955 -0.008831
7.53943 12.65145 10.42858 -0.002676 -0.000718 -0.005259
5.58188 6.70052 11.32383 -0.000781 -0.002318 -0.005639
4.74040 7.96540 12.27334 0.005627 -0.006028 -0.009405
4.10572 7.48335 10.66887 -0.004435 0.006285 0.000622
25.61218 9.88152 9.69573 0.001098 -0.001376 0.003479
24.36614 10.68284 8.72508 -0.003360 0.000910 -0.001206
24.38588 10.83847 10.55127 0.002106 -0.001993 -0.002685
2.50309 11.85259 10.35208 -0.005241 -0.003656 -0.004307
3.72729 12.45791 11.50826 -0.000739 -0.005720 -0.003297
4.02952 12.56432 9.74135 0.004312 -0.002907 0.005270
5.86179 8.60557 10.61235 0.003467 -0.005298 -0.001074
23.82877 8.98206 9.79368 -0.002924 -0.003064 0.001135
4.13679 10.63373 10.55887 -0.007618 0.002974 0.001631
-----------------------------------------------------------------------------------
total drift: -0.016638 -0.019361 0.016354
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7470038915 eV
energy without entropy= -111.7279673246 energy(sigma->0) = -111.74065837
d Force = 0.2586149E-05[-0.190E-06, 0.536E-05] d Energy = 0.1865496E-04-0.161E-04
d Force = 0.2940006E-01[ 0.294E-01, 0.294E-01] d Ewald = 0.2940006E-01 0.271E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3380006E-04 (-0.1324027E-03)
number of electron 53.9999982 magnetization 1.7411717
augmentation part 2.3920145 magnetization 0.1745525
free energy = -0.111747033058E+03 energy without entropy= -0.111728316952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3712717E-06 (-0.3553746E-05)
number of electron 53.9999982 magnetization 1.7411717
augmentation part 2.3920145 magnetization 0.1745525
free energy = -0.111747033429E+03 energy without entropy= -0.111727990634E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3546 2 -59.1173 3 -59.3890 4 -60.0078 5 -59.2657
6 -60.1018 7 -42.5222 8 -42.5451 9 -42.5501 10 -42.2562
11 -42.3147 12 -42.2251 13 -42.1617 14 -41.4892 15 -41.4684
16 -42.3609 17 -42.3667 18 -42.3536 19 -81.0670 20 -79.6931
21 -81.1062
E-fermi : -4.5614 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 -25.9374 1.00000
2 -25.4818 1.00000
3 -24.4482 1.00000
4 -19.3710 1.00000
5 -17.5518 1.00000
6 -17.1621 1.00000
7 -15.7142 1.00000
8 -14.7342 1.00000
9 -13.3716 1.00000
10 -12.2657 1.00000
11 -11.9210 1.00000
12 -11.4309 1.00000
13 -11.3517 1.00000
14 -11.1734 1.00000
15 -10.9454 1.00000
16 -10.7267 1.00000
17 -10.3877 1.00000
18 -10.3520 1.00000
19 -9.5432 1.00000
20 -9.0516 1.00000
21 -8.2053 1.00000
22 -7.8667 1.00000
23 -7.8240 1.00000
24 -7.3524 1.00000
25 -7.2678 1.00000
26 -6.4535 1.00000
27 -5.3914 1.00000
28 -4.6613 0.86984
29 -2.1091 -0.00000
30 -0.7359 -0.00000
31 -0.5895 -0.00000
32 -0.3390 -0.00000
33 -0.2287 -0.00000
34 -0.1069 -0.00000
35 -0.0885 -0.00000
36 0.1192 -0.00000
37 0.1557 -0.00000
38 0.2065 -0.00000
39 0.2490 -0.00000
40 0.2888 -0.00000
41 0.3150 -0.00000
42 0.3463 -0.00000
43 0.4211 -0.00000
44 0.4534 -0.00000
45 0.4685 -0.00000
46 0.5046 -0.00000
47 0.5388 -0.00000
48 0.5501 -0.00000
49 0.5685 -0.00000
50 0.5842 -0.00000
51 0.6053 -0.00000
52 0.6341 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8458 1.00000
2 -25.3916 1.00000
3 -23.5536 1.00000
4 -19.3288 1.00000
5 -17.5227 1.00000
6 -17.1421 1.00000
7 -15.3880 1.00000
8 -14.6626 1.00000
9 -13.2712 1.00000
10 -12.2167 1.00000
11 -11.8552 1.00000
12 -11.3734 1.00000
13 -11.3215 1.00000
14 -11.1365 1.00000
15 -10.9302 1.00000
16 -10.3362 1.00000
17 -10.2568 1.00000
18 -10.0768 1.00000
19 -9.1121 1.00000
20 -8.8612 1.00000
21 -8.0238 1.00000
22 -7.7821 1.00000
23 -7.7375 1.00000
24 -7.3027 1.00000
25 -7.1767 1.00000
26 -4.9869 1.00518
27 -4.4595 0.12498
28 -3.1599 -0.00000
29 -2.0357 -0.00000
30 -0.6245 -0.00000
31 -0.4778 -0.00000
32 -0.2781 -0.00000
33 -0.1424 -0.00000
34 -0.0571 -0.00000
35 0.0826 -0.00000
36 0.2010 -0.00000
37 0.2256 -0.00000
38 0.2826 -0.00000
39 0.3057 -0.00000
40 0.3719 -0.00000
41 0.3971 -0.00000
42 0.4133 -0.00000
43 0.4778 -0.00000
44 0.4977 -0.00000
45 0.5103 -0.00000
46 0.5607 -0.00000
47 0.5992 -0.00000
48 0.6030 -0.00000
49 0.6131 -0.00000
50 0.6484 -0.00000
51 0.6723 -0.00000
52 0.7041 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.012 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.012 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.178 -4.580 -1.684 -1.559 -1.641 0.659 0.501 0.652
-4.580 2.584 1.181 0.968 1.160 -0.418 -0.256 -0.418
-1.684 1.181 5.097 -0.428 -0.462 -1.620 0.140 0.221
-1.559 0.968 -0.428 2.580 -0.503 0.139 -0.579 0.160
-1.641 1.160 -0.462 -0.503 4.991 0.220 0.161 -1.559
0.659 -0.418 -1.620 0.139 0.220 0.542 -0.038 -0.091
0.501 -0.256 0.140 -0.579 0.161 -0.038 0.154 -0.045
0.652 -0.418 0.221 0.160 -1.559 -0.091 -0.045 0.513
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.256 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.159 0.564 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1064.47580 1797.59592 172.56584 190.58069 -319.21821 -338.91296
Hartree 1713.61006 2187.91428 1035.73377 99.00218 -261.69638 -240.34210
E(xc) -214.44560 -213.26930 -214.39576 0.70781 0.04698 -0.38229
Local -3343.97990 -4523.80557 -1802.26637 -283.00289 579.40187 572.21407
n-local -86.00517 -84.47016 -95.25544 -1.73974 -2.96465 -1.50374
augment 13.15990 12.12484 16.51386 0.25269 0.57099 0.31218
Kinetic 848.93477 820.09147 882.73427 -5.69696 3.77395 8.55654
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3059923 -2.8743861 -3.4256932 0.1037774 -0.0854478 -0.0582999
in kB -0.4413988 -0.3837730 -0.4573807 0.0138558 -0.0114085 -0.0077839
external PRESSURE = -0.4275175 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.599E+02 -.819E+02 0.973E+02 0.605E+02 0.800E+02 -.794E+00 -.623E+00 0.185E+01 0.798E-03 0.142E-02 0.307E-02
-.469E+02 0.308E+02 0.743E+02 0.452E+02 -.324E+02 -.733E+02 0.164E+01 0.162E+01 -.104E+01 -.474E-02 -.701E-04 0.662E-02
-.123E+03 -.129E+03 0.190E+02 0.123E+03 0.130E+03 -.190E+02 -.694E+00 -.550E+00 -.660E-02 -.180E-04 -.546E-02 0.335E-02
0.680E+02 0.169E+03 -.789E+02 -.721E+02 -.175E+03 0.818E+02 0.414E+01 0.510E+01 -.294E+01 0.345E-02 0.575E-02 -.222E-03
-.461E+02 -.115E+03 0.112E+02 0.471E+02 0.119E+03 -.116E+02 -.946E+00 -.429E+01 0.331E+00 0.880E-02 0.148E-01 0.472E-02
0.112E+03 -.163E+03 -.561E+01 -.115E+03 0.169E+03 0.544E+01 0.310E+01 -.640E+01 0.177E+00 0.164E-02 -.377E-02 -.125E-02
-.171E+02 0.288E+02 0.680E+02 0.174E+02 -.317E+02 -.728E+02 -.353E+00 0.288E+01 0.475E+01 -.944E-03 0.431E-03 0.938E-03
-.477E+02 -.337E+02 0.457E+02 0.510E+02 0.357E+02 -.499E+02 -.329E+01 -.202E+01 0.421E+01 0.131E-03 -.916E-03 0.882E-03
-.206E+02 -.490E+02 -.455E+02 0.206E+02 0.520E+02 0.503E+02 0.374E-01 -.304E+01 -.483E+01 -.758E-04 -.134E-02 0.732E-03
-.263E+02 0.752E+02 -.128E+02 0.292E+02 -.802E+02 0.131E+02 -.290E+01 0.491E+01 -.348E+00 0.654E-03 0.670E-03 0.585E-03
0.225E+02 0.858E+01 -.729E+02 -.240E+02 -.702E+01 0.781E+02 0.147E+01 -.157E+01 -.519E+01 0.349E-03 0.151E-02 -.199E-03
0.611E+02 0.377E+02 0.256E+02 -.659E+02 -.385E+02 -.286E+02 0.472E+01 0.833E+00 0.301E+01 0.584E-03 0.213E-03 -.327E-03
-.598E+02 0.472E+01 0.882E+00 0.647E+02 -.594E+01 -.847E+00 -.494E+01 0.121E+01 -.316E-01 0.246E-02 0.131E-02 -.451E-04
0.754E+01 -.378E+02 0.530E+02 -.832E+01 0.403E+02 -.576E+02 0.772E+00 -.253E+01 0.462E+01 0.128E-02 0.216E-02 -.880E-03
0.665E+01 -.462E+02 -.455E+02 -.733E+01 0.494E+02 0.496E+02 0.679E+00 -.328E+01 -.414E+01 0.408E-03 0.257E-02 0.201E-02
0.771E+02 -.137E+02 0.106E+02 -.827E+02 0.132E+02 -.116E+02 0.561E+01 0.497E+00 0.979E+00 0.115E-02 -.181E-03 0.981E-04
0.827E+01 -.506E+02 -.595E+02 -.757E+01 0.532E+02 0.644E+02 -.701E+00 -.260E+01 -.492E+01 0.800E-03 -.740E-03 -.652E-03
-.458E+01 -.586E+02 0.463E+02 0.682E+01 0.617E+02 -.503E+02 -.224E+01 -.315E+01 0.407E+01 -.286E-03 -.112E-02 -.699E-04
-.154E+03 0.118E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.258E+02 0.751E+01 0.196E+02 -.272E-02 0.243E-01 0.585E-02
0.123E+03 0.169E+03 -.141E+02 -.144E+03 -.205E+03 0.174E+02 0.212E+02 0.365E+02 -.327E+01 -.221E-02 0.349E-02 -.158E-02
0.138E+03 0.541E+02 -.821E+01 -.155E+03 -.823E+02 0.578E+01 0.165E+02 0.282E+02 0.243E+01 0.126E-01 0.124E-03 0.468E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.593E+02 -.193E+02 0.284E-13 0.853E-13 0.133E-13 0.171E+02 0.592E+02 0.193E+02 0.241E-01 0.451E-01 0.283E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74009 10.24121 10.70441 0.004750 -0.001239 0.001432
6.84515 10.93653 9.36775 0.016413 0.026848 0.004908
7.55144 12.06814 9.50266 -0.018132 -0.014539 0.005585
5.02168 7.64313 11.25763 -0.005076 -0.002795 0.011421
24.52239 10.14714 9.68874 -0.000708 -0.000854 -0.004545
3.58060 11.95154 10.54050 0.012834 0.003595 0.004013
6.91285 10.37109 8.42872 -0.000922 -0.005774 -0.006355
8.18058 12.45778 8.69712 -0.001833 0.004143 -0.004756
7.53922 12.65157 10.42844 -0.003115 0.000219 -0.002993
5.58170 6.70043 11.32339 -0.001835 -0.003101 -0.004811
4.74067 7.96517 12.27343 0.004734 -0.004917 -0.006421
4.10548 7.48378 10.66901 -0.004786 0.005516 0.001063
25.61214 9.88155 9.69594 -0.000359 -0.001143 0.002742
24.36591 10.68288 8.72495 -0.003298 0.001092 -0.001476
24.38597 10.83824 10.55112 0.000877 0.000557 -0.000407
2.50316 11.85254 10.35197 0.000070 -0.002076 -0.003558
3.72714 12.45783 11.50851 -0.000026 -0.005992 -0.002808
4.02988 12.56446 9.74171 0.004368 -0.002560 0.004874
5.86188 8.60541 10.61233 0.002099 0.002135 0.000073
23.82877 8.98196 9.79377 -0.001871 -0.001111 0.000095
4.13681 10.63373 10.55890 -0.004182 0.001995 0.001923
-----------------------------------------------------------------------------------
total drift: -0.017471 -0.019756 0.013863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7470334289 eV
energy without entropy= -111.7279906338 energy(sigma->0) = -111.74068583
d Force = 0.2897659E-04[ 0.248E-04, 0.331E-04] d Energy = 0.2953736E-04-0.561E-06
d Force = 0.5434428E-01[ 0.544E-01, 0.543E-01] d Ewald = 0.5434427E-01 0.606E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000030 1 .order -0.000029 -0.000033 -0.000025
(g-gl).g = 0.184E-03 g.g = 0.184E-03 gl.gl = 0.153E-03
g(Force) = 0.184E-03 g(Stress)= 0.000E+00 ortho =-0.164E-05
gamma = 1.20485
trial = 0.18235
opt step = 0.72897 (harmonic = 0.72897) maximal distance =0.00171775
next E = -111.747070 (d E = -0.00007)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3196070E-04 (-0.1189708E-02)
number of electron 53.9999983 magnetization 1.7414837
augmentation part 2.3915489 magnetization 0.1712170
free energy = -0.111747065018E+03 energy without entropy= -0.111728756055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2154253E-04 (-0.4249260E-04)
number of electron 53.9999983 magnetization 1.7413377
augmentation part 2.3925391 magnetization 0.1826619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2593
0.2593
free energy = -0.111747043476E+03 energy without entropy= -0.111727151891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2309825E-04 (-0.4856668E-05)
number of electron 53.9999983 magnetization 1.7413634
augmentation part 2.3921198 magnetization 0.1788268
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4219
0.3325 0.5114
free energy = -0.111747020378E+03 energy without entropy= -0.111727744610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 4) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.8088616E-04 (-0.2103301E-05)
number of electron 53.9999983 magnetization 1.7414463
augmentation part 2.3923665 magnetization 0.1821046
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5476
0.4173 0.6127 0.6127
free energy = -0.111746939491E+03 energy without entropy= -0.111727290710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2051412E-04 (-0.3319870E-06)
number of electron 53.9999983 magnetization 1.7414665
augmentation part 2.3926783 magnetization 0.1859593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
1.6347 1.6347 0.3777 0.3777
free energy = -0.111746960005E+03 energy without entropy= -0.111726845844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2549803E-04 (-0.9845738E-05)
number of electron 53.9999983 magnetization 1.7414830
augmentation part 2.3922538 magnetization 0.1810599
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
1.9959 1.9959 0.8315 0.3964 0.3964
free energy = -0.111746985503E+03 energy without entropy= -0.111727469250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3217140E-04 (-0.1252656E-04)
number of electron 53.9999983 magnetization 1.7414555
augmentation part 2.3916900 magnetization 0.1740792
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1198
1.7878 1.7878 1.6509 0.7011 0.3956 0.3956
free energy = -0.111746953332E+03 energy without entropy= -0.111728284994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 8) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1040150E-03 (-0.4034001E-05)
number of electron 53.9999983 magnetization 1.7414280
augmentation part 2.3918129 magnetization 0.1752517
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
1.8711 1.8711 2.2887 0.3960 0.3960 0.8441 0.6882
free energy = -0.111747057347E+03 energy without entropy= -0.111728241397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9984703E-05 (-0.1928653E-05)
number of electron 53.9999983 magnetization 1.7414280
augmentation part 2.3918129 magnetization 0.1752517
free energy = -0.111747067332E+03 energy without entropy= -0.111728278922E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3561 2 -59.1173 3 -59.3896 4 -60.0047 5 -59.2660
6 -60.1019 7 -42.5237 8 -42.5409 9 -42.5529 10 -42.2546
11 -42.3162 12 -42.2232 13 -42.1618 14 -41.4825 15 -41.4824
16 -42.3559 17 -42.3655 18 -42.3538 19 -81.0638 20 -79.6924
21 -81.1061
E-fermi : -4.5625 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 -25.9346 1.00000
2 -25.4791 1.00000
3 -24.4461 1.00000
4 -19.3727 1.00000
5 -17.5491 1.00000
6 -17.1596 1.00000
7 -15.7161 1.00000
8 -14.7340 1.00000
9 -13.3708 1.00000
10 -12.2633 1.00000
11 -11.9210 1.00000
12 -11.4296 1.00000
13 -11.3495 1.00000
14 -11.1720 1.00000
15 -10.9431 1.00000
16 -10.7260 1.00000
17 -10.3884 1.00000
18 -10.3542 1.00000
19 -9.5425 1.00000
20 -9.0513 1.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8429 1.00000
2 -25.3890 1.00000
3 -23.5517 1.00000
4 -19.3304 1.00000
5 -17.5200 1.00000
6 -17.1396 1.00000
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21 -8.0225 1.00000
22 -7.7798 1.00000
23 -7.7371 1.00000
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25 -7.1751 1.00000
26 -4.9876 1.00522
27 -4.4603 0.12379
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51 0.6397 -0.00000
52 0.6778 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
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-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
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total augmentation occupancy for first ion, spin component: 1
9.167 -4.573 -1.680 -1.560 -1.638 0.657 0.501 0.651
-4.573 2.580 1.178 0.968 1.158 -0.417 -0.256 -0.417
-1.680 1.178 5.088 -0.428 -0.459 -1.617 0.140 0.220
-1.560 0.968 -0.428 2.580 -0.503 0.139 -0.579 0.160
-1.638 1.158 -0.459 -0.503 4.987 0.219 0.161 -1.557
0.657 -0.417 -1.617 0.139 0.219 0.541 -0.038 -0.091
0.501 -0.256 0.140 -0.579 0.161 -0.038 0.154 -0.045
0.651 -0.417 0.220 0.160 -1.557 -0.091 -0.045 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.257 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.160 0.564 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1064.11082 1797.68065 172.68259 190.61143 -319.17899 -339.12230
Hartree 1713.37000 2188.04382 1035.76117 99.04347 -261.74751 -240.39100
E(xc) -214.44321 -213.26551 -214.39310 0.70740 0.04496 -0.37952
Local -3343.39957 -4524.00915 -1802.41932 -283.10284 579.50899 572.31322
n-local -85.98230 -84.47095 -95.24104 -1.73907 -2.93960 -1.55130
augment 13.15406 12.12005 16.51139 0.25486 0.55931 0.33579
Kinetic 848.90265 820.06023 882.73581 -5.67587 3.67260 8.74120
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3433907 -2.8967211 -3.4183469 0.0993756 -0.0802268 -0.0539062
in kB -0.4463921 -0.3867551 -0.4563998 0.0132681 -0.0107115 -0.0071973
external PRESSURE = -0.4298490 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.598E+02 -.819E+02 0.973E+02 0.604E+02 0.801E+02 -.812E+00 -.656E+00 0.184E+01 0.974E-05 0.704E-03 -.668E-03
-.469E+02 0.309E+02 0.743E+02 0.453E+02 -.325E+02 -.733E+02 0.164E+01 0.163E+01 -.103E+01 0.136E-02 0.994E-03 -.131E-02
-.122E+03 -.129E+03 0.191E+02 0.123E+03 0.130E+03 -.190E+02 -.687E+00 -.546E+00 -.165E-01 -.691E-03 0.114E-02 -.672E-03
0.680E+02 0.169E+03 -.789E+02 -.722E+02 -.174E+03 0.818E+02 0.414E+01 0.509E+01 -.295E+01 -.473E-03 -.594E-03 0.479E-04
-.460E+02 -.115E+03 0.114E+02 0.470E+02 0.119E+03 -.118E+02 -.938E+00 -.430E+01 0.358E+00 -.136E-02 -.130E-02 0.211E-02
0.112E+03 -.163E+03 -.566E+01 -.115E+03 0.169E+03 0.548E+01 0.309E+01 -.641E+01 0.173E+00 0.161E-03 0.783E-03 0.494E-03
-.171E+02 0.288E+02 0.680E+02 0.174E+02 -.317E+02 -.728E+02 -.355E+00 0.288E+01 0.475E+01 0.211E-03 0.143E-03 -.160E-03
-.476E+02 -.337E+02 0.457E+02 0.509E+02 0.357E+02 -.499E+02 -.328E+01 -.202E+01 0.421E+01 -.980E-04 0.177E-03 -.120E-03
-.206E+02 -.490E+02 -.455E+02 0.206E+02 0.521E+02 0.503E+02 0.373E-01 -.305E+01 -.483E+01 -.582E-04 0.283E-03 -.145E-03
-.263E+02 0.753E+02 -.127E+02 0.292E+02 -.802E+02 0.130E+02 -.290E+01 0.491E+01 -.340E+00 0.158E-04 -.984E-04 0.518E-04
0.225E+02 0.860E+01 -.730E+02 -.239E+02 -.703E+01 0.781E+02 0.146E+01 -.157E+01 -.519E+01 -.194E-03 -.101E-03 0.125E-03
0.612E+02 0.376E+02 0.255E+02 -.659E+02 -.384E+02 -.286E+02 0.472E+01 0.825E+00 0.301E+01 -.130E-03 -.125E-03 -.154E-04
-.598E+02 0.471E+01 0.831E+00 0.647E+02 -.593E+01 -.790E+00 -.493E+01 0.121E+01 -.383E-01 -.585E-03 -.588E-04 0.260E-03
0.757E+01 -.378E+02 0.530E+02 -.835E+01 0.403E+02 -.577E+02 0.775E+00 -.253E+01 0.462E+01 -.791E-04 -.283E-03 0.677E-03
0.663E+01 -.462E+02 -.455E+02 -.731E+01 0.494E+02 0.497E+02 0.676E+00 -.328E+01 -.415E+01 -.163E-03 -.385E-03 -.837E-04
0.771E+02 -.137E+02 0.107E+02 -.827E+02 0.132E+02 -.117E+02 0.560E+01 0.498E+00 0.981E+00 -.277E-03 0.552E-04 0.780E-04
0.832E+01 -.506E+02 -.595E+02 -.762E+01 0.532E+02 0.644E+02 -.695E+00 -.260E+01 -.492E+01 0.470E-05 0.235E-03 0.129E-03
-.461E+01 -.586E+02 0.462E+02 0.686E+01 0.618E+02 -.503E+02 -.224E+01 -.315E+01 0.407E+01 0.110E-03 0.253E-03 -.866E-04
-.154E+03 0.118E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.259E+02 0.752E+01 0.196E+02 0.960E-03 -.441E-02 -.134E-02
0.123E+03 0.169E+03 -.142E+02 -.144E+03 -.205E+03 0.175E+02 0.212E+02 0.365E+02 -.330E+01 0.166E-02 0.767E-03 0.144E-02
0.138E+03 0.542E+02 -.818E+01 -.155E+03 -.824E+02 0.574E+01 0.165E+02 0.282E+02 0.244E+01 -.289E-02 0.117E-02 -.478E-03
-----------------------------------------------------------------------------------------------
-.171E+02 -.592E+02 -.193E+02 0.000E+00 -.128E-12 0.373E-13 0.171E+02 0.592E+02 0.193E+02 -.251E-02 -.654E-03 0.337E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74057 10.24149 10.70447 -0.001853 -0.023535 0.003495
6.84550 10.93634 9.36768 0.011054 0.023890 0.008589
7.55088 12.06831 9.50263 -0.002762 -0.005488 -0.014270
5.02131 7.64307 11.25776 0.004318 -0.002867 -0.002884
24.52208 10.14719 9.68801 0.004429 -0.015708 -0.010766
3.58123 11.95160 10.54097 -0.010892 0.001634 -0.000260
6.91370 10.37080 8.42892 -0.001046 -0.007834 -0.010624
8.17999 12.45834 8.69658 -0.010113 -0.001144 0.007187
7.53861 12.65195 10.42799 -0.004687 0.003684 0.003642
5.58116 6.70019 11.32206 -0.005293 -0.005545 -0.003358
4.74149 7.96446 12.27371 0.002593 -0.001236 0.002905
4.10475 7.48507 10.66941 -0.006629 0.004083 0.001803
25.61201 9.88163 9.69659 -0.004449 -0.000228 0.001807
24.36523 10.68299 8.72456 -0.003831 0.004335 -0.004041
24.38622 10.83754 10.55068 -0.001610 0.006673 0.007077
2.50338 11.85238 10.35161 0.017312 0.002880 -0.001709
3.72667 12.45758 11.50927 0.001793 -0.006631 -0.001434
4.03097 12.56487 9.74278 0.004584 -0.001539 0.003945
5.86212 8.60493 10.61226 -0.000376 0.022801 0.003224
23.82875 8.98166 9.79405 -0.000236 0.002886 0.001828
4.13689 10.63372 10.55898 0.007694 -0.001111 0.003843
-----------------------------------------------------------------------------------
total drift: -0.017817 -0.023508 0.016553
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7470673318 eV
energy without entropy= -111.7282789219 energy(sigma->0) = -111.74080453
d Force = 0.4495674E-04[ 0.155E-04, 0.744E-04] d Energy = 0.3390291E-04 0.111E-04
d Force = 0.1634895E+00[ 0.164E+00, 0.163E+00] d Ewald = 0.1634894E+00 0.157E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5221652E-04 (-0.3169880E-03)
number of electron 53.9999982 magnetization 1.7413810
augmentation part 2.3918553 magnetization 0.1761662
free energy = -0.111747109564E+03 energy without entropy= -0.111728188487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7656743E-05 (-0.7399736E-05)
number of electron 53.9999982 magnetization 1.7413810
augmentation part 2.3918553 magnetization 0.1761662
free energy = -0.111747117220E+03 energy without entropy= -0.111728357605E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3565 2 -59.1185 3 -59.3900 4 -60.0051 5 -59.2653
6 -60.1019 7 -42.5205 8 -42.5408 9 -42.5509 10 -42.2552
11 -42.3174 12 -42.2234 13 -42.1615 14 -41.4839 15 -41.4781
16 -42.3560 17 -42.3671 18 -42.3537 19 -81.0651 20 -79.6910
21 -81.1055
E-fermi : -4.5623 XC(G=0): -0.2835 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9343 1.00000
2 -25.4786 1.00000
3 -24.4453 1.00000
4 -19.3760 1.00000
5 -17.5496 1.00000
6 -17.1604 1.00000
7 -15.7149 1.00000
8 -14.7323 1.00000
9 -13.3705 1.00000
10 -12.2634 1.00000
11 -11.9214 1.00000
12 -11.4297 1.00000
13 -11.3501 1.00000
14 -11.1721 1.00000
15 -10.9433 1.00000
16 -10.7253 1.00000
17 -10.3898 1.00000
18 -10.3531 1.00000
19 -9.5418 1.00000
20 -9.0502 1.00000
21 -8.2050 1.00000
22 -7.8654 1.00000
23 -7.8239 1.00000
24 -7.3539 1.00000
25 -7.2671 1.00000
26 -6.4518 1.00000
27 -5.3911 1.00000
28 -4.6626 0.87093
29 -2.1070 -0.00000
30 -0.7343 -0.00000
31 -0.5870 -0.00000
32 -0.3345 -0.00000
33 -0.2308 -0.00000
34 -0.1075 -0.00000
35 -0.0845 -0.00000
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48 0.5762 -0.00000
49 0.5888 -0.00000
50 0.6080 -0.00000
51 0.6286 -0.00000
52 0.6577 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8426 1.00000
2 -25.3886 1.00000
3 -23.5516 1.00000
4 -19.3338 1.00000
5 -17.5205 1.00000
6 -17.1404 1.00000
7 -15.3891 1.00000
8 -14.6607 1.00000
9 -13.2700 1.00000
10 -12.2144 1.00000
11 -11.8555 1.00000
12 -11.3726 1.00000
13 -11.3196 1.00000
14 -11.1352 1.00000
15 -10.9280 1.00000
16 -10.3383 1.00000
17 -10.2579 1.00000
18 -10.0763 1.00000
19 -9.1110 1.00000
20 -8.8597 1.00000
21 -8.0237 1.00000
22 -7.7811 1.00000
23 -7.7372 1.00000
24 -7.3044 1.00000
25 -7.1757 1.00000
26 -4.9866 1.00530
27 -4.4600 0.12377
28 -3.1625 -0.00000
29 -2.0334 -0.00000
30 -0.6237 -0.00000
31 -0.4742 -0.00000
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33 -0.1398 -0.00000
34 -0.0585 -0.00000
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48 0.5709 -0.00000
49 0.5808 -0.00000
50 0.6161 -0.00000
51 0.6335 -0.00000
52 0.6680 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
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-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.006
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.006 15.167
total augmentation occupancy for first ion, spin component: 1
9.169 -4.575 -1.684 -1.557 -1.640 0.659 0.500 0.651
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-1.684 1.181 5.092 -0.427 -0.460 -1.619 0.140 0.220
-1.557 0.966 -0.427 2.578 -0.503 0.139 -0.579 0.160
-1.640 1.159 -0.460 -0.503 4.987 0.220 0.161 -1.557
0.659 -0.418 -1.619 0.139 0.220 0.541 -0.038 -0.091
0.500 -0.255 0.140 -0.579 0.161 -0.038 0.154 -0.045
0.651 -0.417 0.220 0.160 -1.557 -0.091 -0.045 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.256 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
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-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1064.00339 1797.89164 172.60816 190.65653 -319.26340 -339.17718
Hartree 1713.31689 2188.11907 1035.76940 99.06468 -261.79416 -240.43190
E(xc) -214.44383 -213.26612 -214.39365 0.70724 0.04465 -0.37962
Local -3343.23914 -4524.27362 -1802.37531 -283.15969 579.65093 572.37049
n-local -85.98512 -84.46317 -95.24181 -1.73909 -2.93413 -1.56167
augment 13.15334 12.11814 16.51086 0.25479 0.55780 0.34000
Kinetic 848.91289 820.05661 882.74519 -5.67592 3.66711 8.78182
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3374174 -2.8732927 -3.4330230 0.1085477 -0.0712051 -0.0580567
in kB -0.4455945 -0.3836270 -0.4583593 0.0144927 -0.0095069 -0.0077514
external PRESSURE = -0.4291936 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.598E+02 -.819E+02 0.973E+02 0.605E+02 0.801E+02 -.812E+00 -.643E+00 0.183E+01 -.125E-02 -.106E-02 -.151E-02
-.469E+02 0.310E+02 0.743E+02 0.452E+02 -.326E+02 -.733E+02 0.164E+01 0.162E+01 -.104E+01 -.485E-02 -.719E-02 -.448E-02
-.123E+03 -.129E+03 0.191E+02 0.123E+03 0.130E+03 -.191E+02 -.682E+00 -.540E+00 -.120E-01 0.918E-02 0.535E-02 0.327E-02
0.680E+02 0.169E+03 -.789E+02 -.722E+02 -.174E+03 0.818E+02 0.414E+01 0.509E+01 -.295E+01 0.572E-03 -.182E-02 0.140E-03
-.460E+02 -.115E+03 0.115E+02 0.470E+02 0.119E+03 -.119E+02 -.940E+00 -.429E+01 0.371E+00 -.944E-03 -.158E-02 0.103E-01
0.112E+03 -.163E+03 -.567E+01 -.115E+03 0.169E+03 0.550E+01 0.309E+01 -.641E+01 0.173E+00 -.362E-02 0.255E-03 -.347E-02
-.171E+02 0.288E+02 0.680E+02 0.174E+02 -.317E+02 -.727E+02 -.355E+00 0.288E+01 0.475E+01 -.846E-03 -.352E-03 -.575E-03
-.476E+02 -.337E+02 0.457E+02 0.509E+02 0.358E+02 -.499E+02 -.328E+01 -.202E+01 0.421E+01 0.172E-02 0.260E-03 -.128E-04
-.206E+02 -.490E+02 -.455E+02 0.206E+02 0.521E+02 0.503E+02 0.373E-01 -.305E+01 -.483E+01 0.141E-02 0.371E-03 0.652E-03
-.263E+02 0.753E+02 -.126E+02 0.292E+02 -.802E+02 0.130E+02 -.290E+01 0.491E+01 -.336E+00 0.166E-03 0.298E-03 0.749E-03
0.224E+02 0.861E+01 -.730E+02 -.239E+02 -.705E+01 0.782E+02 0.146E+01 -.157E+01 -.519E+01 -.380E-03 -.203E-03 -.209E-03
0.612E+02 0.376E+02 0.255E+02 -.659E+02 -.384E+02 -.285E+02 0.472E+01 0.822E+00 0.301E+01 0.575E-03 -.912E-03 0.921E-05
-.598E+02 0.471E+01 0.801E+00 0.647E+02 -.592E+01 -.758E+00 -.493E+01 0.121E+01 -.426E-01 -.814E-03 0.492E-05 0.295E-03
0.758E+01 -.378E+02 0.530E+02 -.836E+01 0.404E+02 -.576E+02 0.776E+00 -.253E+01 0.462E+01 0.787E-03 -.372E-03 0.178E-02
0.662E+01 -.462E+02 -.455E+02 -.730E+01 0.494E+02 0.497E+02 0.675E+00 -.327E+01 -.415E+01 -.337E-03 -.718E-03 0.711E-04
0.771E+02 -.137E+02 0.107E+02 -.827E+02 0.132E+02 -.117E+02 0.560E+01 0.498E+00 0.983E+00 -.883E-03 0.119E-03 -.255E-03
0.834E+01 -.506E+02 -.595E+02 -.764E+01 0.532E+02 0.644E+02 -.693E+00 -.260E+01 -.492E+01 -.401E-03 0.738E-03 -.642E-04
-.463E+01 -.586E+02 0.462E+02 0.688E+01 0.618E+02 -.503E+02 -.225E+01 -.315E+01 0.407E+01 -.113E-02 0.120E-03 -.116E-02
-.154E+03 0.118E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.258E+02 0.754E+01 0.196E+02 -.533E-02 -.144E-01 -.112E-02
0.123E+03 0.169E+03 -.142E+02 -.144E+03 -.205E+03 0.176E+02 0.212E+02 0.365E+02 -.333E+01 -.416E-03 0.381E-02 -.233E-02
0.138E+03 0.542E+02 -.817E+01 -.155E+03 -.824E+02 0.573E+01 0.165E+02 0.282E+02 0.244E+01 -.783E-02 -.119E-03 -.488E-02
-----------------------------------------------------------------------------------------------
-.171E+02 -.592E+02 -.192E+02 -.853E-13 -.128E-12 -.178E-13 0.171E+02 0.592E+02 0.193E+02 -.146E-01 -.174E-01 -.279E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74077 10.24132 10.70455 -0.003509 -0.014858 0.002202
6.84580 10.93656 9.36775 -0.003598 -0.005790 -0.000384
7.55059 12.06832 9.50243 0.010686 0.019160 -0.006554
5.02120 7.64300 11.25778 0.005958 0.001051 -0.008435
24.52199 10.14701 9.68754 0.001816 -0.009443 -0.003616
3.58137 11.95165 10.54118 -0.007068 -0.000618 -0.001276
6.91408 10.37057 8.42888 -0.001846 -0.002134 -0.001796
8.17959 12.45858 8.69642 -0.010039 -0.001470 0.006968
7.53827 12.65217 10.42784 -0.004770 0.001375 -0.000283
5.58084 6.70000 11.32141 -0.004768 -0.006398 -0.002834
4.74190 7.96412 12.27388 0.002316 -0.000188 0.004850
4.10433 7.48571 10.66962 -0.004491 0.003490 0.002702
25.61189 9.88166 9.69691 -0.002114 -0.001024 -0.000168
24.36487 10.68309 8.72432 -0.002610 0.002534 -0.003871
24.38632 10.83731 10.55057 -0.001728 0.005715 0.003604
2.50370 11.85234 10.35143 0.014573 0.003505 -0.002198
3.72648 12.45738 11.50960 0.002179 -0.006272 -0.000267
4.03152 12.56504 9.74332 0.003703 -0.001390 0.003684
5.86222 8.60501 10.61227 -0.003393 0.012327 0.004662
23.82874 8.98156 9.79420 -0.000548 0.001572 -0.000719
4.13702 10.63370 10.55907 0.009250 -0.001146 0.003730
-----------------------------------------------------------------------------------
total drift: -0.020294 -0.024088 0.014017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7471172203 eV
energy without entropy= -111.7283576050 energy(sigma->0) = -111.74086402
d Force = 0.4164767E-04[ 0.264E-04, 0.568E-04] d Energy = 0.4988856E-04-0.824E-05
d Force =-0.2910840E-01[-0.290E-01,-0.292E-01] d Ewald =-0.2910840E-01 0.395E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000050 1 .order -0.000042 -0.000057 -0.000026
(g-gl).g = 0.172E-03 g.g = 0.185E-03 gl.gl = 0.184E-03
g(Force) = 0.185E-03 g(Stress)= 0.000E+00 ortho = 0.283E-04
gamma = 0.93467
trial = 0.26895
opt step = 0.50299 (harmonic = 0.50299) maximal distance =0.00120690
next E = -111.747120 (d E = -0.00005)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 1) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1907895E-04 (-0.2430154E-03)
number of electron 53.9999982 magnetization 1.7413581
augmentation part 2.3918455 magnetization 0.1759584
free energy = -0.111747128643E+03 energy without entropy= -0.111728248587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1825380E-05 (-0.1352171E-04)
number of electron 53.9999982 magnetization 1.7413543
augmentation part 2.3918234 magnetization 0.1754643
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7617
0.7617
free energy = -0.111747130468E+03 energy without entropy= -0.111728313091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.8568131E-04 (-0.4252382E-05)
number of electron 53.9999982 magnetization 1.7413581
augmentation part 2.3918277 magnetization 0.1754766
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0437
1.0437 1.0437
free energy = -0.111747044787E+03 energy without entropy= -0.111728239495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 4) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.5689607E-04 (-0.7595523E-06)
number of electron 53.9999982 magnetization 1.7411272
augmentation part 2.3919302 magnetization 0.1766503
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
0.7789 1.6690 1.6690
free energy = -0.111747101683E+03 energy without entropy= -0.111728145255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1011362E-04 (-0.4585955E-05)
number of electron 53.9999982 magnetization 1.7411897
augmentation part 2.3910791 magnetization 0.1670228
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
1.9849 1.9849 0.7106 0.2048
free energy = -0.111747091569E+03 energy without entropy= -0.111729401854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5688737E-04 (-0.6325683E-05)
number of electron 53.9999982 magnetization 1.7414134
augmentation part 2.3912542 magnetization 0.1682614
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
1.7959 1.7959 0.9530 0.4713 0.4713
free energy = -0.111747034682E+03 energy without entropy= -0.111729099897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4879930E-04 (-0.2639844E-05)
number of electron 53.9999982 magnetization 1.7413438
augmentation part 2.3922131 magnetization 0.1799439
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
2.0630 1.7137 1.7137 0.7724 0.3882 0.3882
free energy = -0.111747083481E+03 energy without entropy= -0.111727703294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4213581E-04 (-0.9674790E-06)
number of electron 53.9999982 magnetization 1.7413398
augmentation part 2.3918795 magnetization 0.1760150
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
2.2031 1.8538 1.8538 0.9201 0.6962 0.3953 0.3953
free energy = -0.111747125617E+03 energy without entropy= -0.111728222189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5007286E-05 (-0.8254568E-06)
number of electron 53.9999982 magnetization 1.7413398
augmentation part 2.3918795 magnetization 0.1760150
free energy = -0.111747130624E+03 energy without entropy= -0.111728287873E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3558 2 -59.1169 3 -59.3878 4 -60.0064 5 -59.2659
6 -60.1013 7 -42.5184 8 -42.5403 9 -42.5497 10 -42.2570
11 -42.3192 12 -42.2240 13 -42.1621 14 -41.4769 15 -41.4838
16 -42.3574 17 -42.3665 18 -42.3539 19 -81.0653 20 -79.6913
21 -81.1052
E-fermi : -4.5617 XC(G=0): -0.2842 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9338 1.00000
2 -25.4780 1.00000
3 -24.4461 1.00000
4 -19.3767 1.00000
5 -17.5500 1.00000
6 -17.1611 1.00000
7 -15.7149 1.00000
8 -14.7308 1.00000
9 -13.3699 1.00000
10 -12.2633 1.00000
11 -11.9210 1.00000
12 -11.4296 1.00000
13 -11.3504 1.00000
14 -11.1721 1.00000
15 -10.9436 1.00000
16 -10.7257 1.00000
17 -10.3899 1.00000
18 -10.3528 1.00000
19 -9.5421 1.00000
20 -9.0490 1.00000
21 -8.2053 1.00000
22 -7.8659 1.00000
23 -7.8239 1.00000
24 -7.3549 1.00000
25 -7.2673 1.00000
26 -6.4522 1.00000
27 -5.3912 1.00000
28 -4.6619 0.87067
29 -2.1045 -0.00000
30 -0.7359 -0.00000
31 -0.5895 -0.00000
32 -0.3374 -0.00000
33 -0.2322 -0.00000
34 -0.1083 -0.00000
35 -0.0895 -0.00000
36 0.1317 -0.00000
37 0.1633 -0.00000
38 0.2163 -0.00000
39 0.2604 -0.00000
40 0.2939 -0.00000
41 0.3351 -0.00000
42 0.3539 -0.00000
43 0.4249 -0.00000
44 0.4653 -0.00000
45 0.4729 -0.00000
46 0.5199 -0.00000
47 0.5543 -0.00000
48 0.5676 -0.00000
49 0.5782 -0.00000
50 0.6002 -0.00000
51 0.6165 -0.00000
52 0.6521 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8421 1.00000
2 -25.3880 1.00000
3 -23.5520 1.00000
4 -19.3345 1.00000
5 -17.5209 1.00000
6 -17.1411 1.00000
7 -15.3889 1.00000
8 -14.6591 1.00000
9 -13.2695 1.00000
10 -12.2143 1.00000
11 -11.8552 1.00000
12 -11.3726 1.00000
13 -11.3198 1.00000
14 -11.1353 1.00000
15 -10.9283 1.00000
16 -10.3383 1.00000
17 -10.2576 1.00000
18 -10.0765 1.00000
19 -9.1111 1.00000
20 -8.8583 1.00000
21 -8.0244 1.00000
22 -7.7818 1.00000
23 -7.7367 1.00000
24 -7.3053 1.00000
25 -7.1758 1.00000
26 -4.9866 1.00524
27 -4.4595 0.12409
28 -3.1615 -0.00000
29 -2.0309 -0.00000
30 -0.6223 -0.00000
31 -0.4745 -0.00000
32 -0.2771 -0.00000
33 -0.1393 -0.00000
34 -0.0584 -0.00000
35 0.0767 -0.00000
36 0.1745 -0.00000
37 0.2192 -0.00000
38 0.2676 -0.00000
39 0.2886 -0.00000
40 0.3444 -0.00000
41 0.3918 -0.00000
42 0.4047 -0.00000
43 0.4735 -0.00000
44 0.4826 -0.00000
45 0.4982 -0.00000
46 0.5415 -0.00000
47 0.5736 -0.00000
48 0.5818 -0.00000
49 0.5897 -0.00000
50 0.6224 -0.00000
51 0.6448 -0.00000
52 0.6740 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.012 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.012 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.168 -4.575 -1.686 -1.559 -1.637 0.660 0.501 0.650
-4.575 2.581 1.182 0.967 1.158 -0.418 -0.255 -0.417
-1.686 1.182 5.094 -0.427 -0.459 -1.619 0.140 0.220
-1.559 0.967 -0.427 2.578 -0.502 0.139 -0.579 0.160
-1.637 1.158 -0.459 -0.502 4.985 0.219 0.161 -1.556
0.660 -0.418 -1.619 0.139 0.219 0.541 -0.038 -0.091
0.501 -0.255 0.140 -0.579 0.161 -0.038 0.154 -0.045
0.650 -0.417 0.220 0.160 -1.556 -0.091 -0.045 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.256 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.159 0.564 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1063.90970 1798.07515 172.54351 190.69566 -319.33686 -339.22492
Hartree 1713.28032 2188.16390 1035.76746 99.08261 -261.85146 -240.43821
E(xc) -214.44472 -213.26702 -214.39422 0.70742 0.04341 -0.37772
Local -3343.11537 -4524.47010 -1802.32418 -283.20624 579.81586 572.35208
n-local -85.99190 -84.45831 -95.24617 -1.73870 -2.92137 -1.58581
augment 13.15456 12.11744 16.51203 0.25522 0.55187 0.35250
Kinetic 848.92788 820.05078 882.75023 -5.67175 3.61817 8.87798
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3353994 -2.8440190 -3.4471888 0.1242120 -0.0803858 -0.0441086
in kB -0.4453251 -0.3797186 -0.4602507 0.0165841 -0.0107327 -0.0058891
external PRESSURE = -0.4284314 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.599E+02 -.819E+02 0.973E+02 0.605E+02 0.801E+02 -.814E+00 -.630E+00 0.183E+01 0.136E-03 -.250E-03 0.257E-03
-.469E+02 0.311E+02 0.743E+02 0.452E+02 -.327E+02 -.733E+02 0.163E+01 0.161E+01 -.104E+01 0.526E-03 0.490E-03 0.224E-03
-.123E+03 -.129E+03 0.191E+02 0.123E+03 0.130E+03 -.191E+02 -.679E+00 -.531E+00 -.911E-02 -.849E-03 -.359E-03 -.368E-03
0.680E+02 0.169E+03 -.788E+02 -.722E+02 -.174E+03 0.818E+02 0.414E+01 0.510E+01 -.295E+01 -.279E-03 -.390E-03 0.318E-03
-.460E+02 -.115E+03 0.116E+02 0.470E+02 0.119E+03 -.120E+02 -.940E+00 -.429E+01 0.390E+00 -.537E-03 -.828E-03 0.169E-02
0.112E+03 -.163E+03 -.569E+01 -.115E+03 0.169E+03 0.551E+01 0.309E+01 -.641E+01 0.173E+00 0.432E-04 0.268E-03 0.458E-03
-.171E+02 0.288E+02 0.680E+02 0.174E+02 -.317E+02 -.727E+02 -.355E+00 0.288E+01 0.474E+01 0.796E-04 0.613E-04 0.640E-04
-.476E+02 -.337E+02 0.457E+02 0.509E+02 0.358E+02 -.499E+02 -.328E+01 -.202E+01 0.421E+01 -.113E-03 -.229E-04 -.531E-04
-.206E+02 -.490E+02 -.455E+02 0.206E+02 0.521E+02 0.503E+02 0.375E-01 -.304E+01 -.483E+01 -.123E-03 -.935E-05 -.359E-04
-.263E+02 0.753E+02 -.126E+02 0.292E+02 -.802E+02 0.129E+02 -.290E+01 0.491E+01 -.333E+00 -.576E-04 -.482E-05 0.804E-04
0.224E+02 0.862E+01 -.730E+02 -.239E+02 -.706E+01 0.782E+02 0.146E+01 -.157E+01 -.520E+01 -.528E-04 -.704E-04 -.210E-04
0.612E+02 0.376E+02 0.255E+02 -.659E+02 -.384E+02 -.285E+02 0.472E+01 0.818E+00 0.301E+01 0.273E-04 -.101E-03 0.903E-04
-.598E+02 0.470E+01 0.776E+00 0.647E+02 -.591E+01 -.729E+00 -.494E+01 0.121E+01 -.460E-01 -.610E-04 -.979E-04 0.167E-03
0.759E+01 -.378E+02 0.530E+02 -.837E+01 0.404E+02 -.576E+02 0.778E+00 -.253E+01 0.462E+01 -.194E-04 -.533E-04 0.161E-03
0.661E+01 -.461E+02 -.455E+02 -.728E+01 0.494E+02 0.497E+02 0.673E+00 -.327E+01 -.415E+01 -.872E-04 -.101E-03 0.176E-03
0.771E+02 -.137E+02 0.107E+02 -.827E+02 0.132E+02 -.117E+02 0.560E+01 0.499E+00 0.985E+00 -.794E-04 0.362E-05 0.872E-04
0.835E+01 -.506E+02 -.595E+02 -.766E+01 0.532E+02 0.644E+02 -.692E+00 -.260E+01 -.492E+01 0.243E-04 0.339E-04 0.578E-04
-.465E+01 -.586E+02 0.462E+02 0.690E+01 0.618E+02 -.503E+02 -.225E+01 -.315E+01 0.406E+01 0.368E-04 0.756E-04 0.485E-05
-.154E+03 0.119E+03 0.509E+02 0.179E+03 -.126E+03 -.705E+02 -.258E+02 0.755E+01 0.196E+02 0.306E-03 0.205E-03 0.348E-03
0.123E+03 0.169E+03 -.143E+02 -.144E+03 -.205E+03 0.177E+02 0.212E+02 0.365E+02 -.335E+01 0.149E-03 -.110E-03 0.809E-03
0.138E+03 0.542E+02 -.817E+01 -.155E+03 -.824E+02 0.572E+01 0.165E+02 0.282E+02 0.245E+01 0.316E-03 -.494E-03 0.813E-03
-----------------------------------------------------------------------------------------------
-.171E+02 -.593E+02 -.192E+02 -.284E-13 -.426E-13 -.142E-13 0.171E+02 0.592E+02 0.193E+02 -.614E-03 -.176E-02 0.533E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74094 10.24117 10.70462 -0.005225 -0.007002 0.000700
6.84606 10.93676 9.36782 -0.018157 -0.033672 -0.010031
7.55033 12.06832 9.50225 0.024211 0.042769 0.000261
5.02111 7.64295 11.25779 0.007029 0.004595 -0.013576
24.52191 10.14685 9.68713 0.000684 -0.005402 -0.000364
3.58150 11.95169 10.54136 -0.003430 -0.002576 -0.001348
6.91440 10.37037 8.42885 -0.002529 0.002372 0.005624
8.17924 12.45879 8.69629 -0.009319 -0.001238 0.005942
7.53797 12.65236 10.42770 -0.004905 -0.000296 -0.003504
5.58057 6.69984 11.32084 -0.005275 -0.006986 -0.003530
4.74226 7.96382 12.27403 0.002352 0.000040 0.006286
4.10397 7.48627 10.66980 -0.002903 0.003636 0.003855
25.61179 9.88169 9.69719 -0.000995 -0.001336 -0.000278
24.36455 10.68319 8.72412 -0.003055 0.002883 -0.003921
24.38641 10.83711 10.55048 -0.001382 0.002032 -0.000191
2.50398 11.85231 10.35127 0.011885 0.003921 -0.003171
3.72632 12.45720 11.50989 0.002115 -0.005732 0.001483
4.03201 12.56519 9.74379 0.003424 -0.000935 0.003529
5.86232 8.60507 10.61228 -0.004667 0.003521 0.006968
23.82873 8.98147 9.79433 -0.001652 0.000364 0.000355
4.13714 10.63368 10.55915 0.011795 -0.000958 0.004914
-----------------------------------------------------------------------------------
total drift: -0.017515 -0.022329 0.016484
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7471306241 eV
energy without entropy= -111.7282878733 energy(sigma->0) = -111.74084971
d Force = 0.1409655E-04[ 0.518E-05, 0.230E-04] d Energy = 0.1340375E-04 0.693E-06
d Force =-0.2518227E-01[-0.251E-01,-0.253E-01] d Ewald =-0.2518227E-01 0.682E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3887495E-04 (-0.1827046E-03)
number of electron 53.9999982 magnetization 1.7412366
augmentation part 2.3919269 magnetization 0.1768184
free energy = -0.111747164492E+03 energy without entropy= -0.111728163091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1429163E-05 (-0.4471339E-05)
number of electron 53.9999982 magnetization 1.7412366
augmentation part 2.3919269 magnetization 0.1768184
free energy = -0.111747163063E+03 energy without entropy= -0.111728486899E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3569 2 -59.1171 3 -59.3879 4 -60.0068 5 -59.2646
6 -60.1016 7 -42.5185 8 -42.5435 9 -42.5504 10 -42.2573
11 -42.3187 12 -42.2244 13 -42.1616 14 -41.4768 15 -41.4800
16 -42.3586 17 -42.3676 18 -42.3538 19 -81.0676 20 -79.6889
21 -81.1054
E-fermi : -4.5616 XC(G=0): -0.2847 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9347 1.00000
2 -25.4788 1.00000
3 -24.4445 1.00000
4 -19.3758 1.00000
5 -17.5510 1.00000
6 -17.1621 1.00000
7 -15.7132 1.00000
8 -14.7316 1.00000
9 -13.3703 1.00000
10 -12.2641 1.00000
11 -11.9217 1.00000
12 -11.4298 1.00000
13 -11.3512 1.00000
14 -11.1723 1.00000
15 -10.9443 1.00000
16 -10.7244 1.00000
17 -10.3894 1.00000
18 -10.3511 1.00000
19 -9.5406 1.00000
20 -9.0501 1.00000
21 -8.2063 1.00000
22 -7.8670 1.00000
23 -7.8243 1.00000
24 -7.3553 1.00000
25 -7.2679 1.00000
26 -6.4496 1.00000
27 -5.3892 1.00000
28 -4.6620 0.87111
29 -2.1055 -0.00000
30 -0.7360 -0.00000
31 -0.5899 -0.00000
32 -0.3375 -0.00000
33 -0.2338 -0.00000
34 -0.1106 -0.00000
35 -0.0890 -0.00000
36 0.1387 -0.00000
37 0.1678 -0.00000
38 0.2190 -0.00000
39 0.2638 -0.00000
40 0.2966 -0.00000
41 0.3406 -0.00000
42 0.3557 -0.00000
43 0.4226 -0.00000
44 0.4657 -0.00000
45 0.4706 -0.00000
46 0.5249 -0.00000
47 0.5562 -0.00000
48 0.5714 -0.00000
49 0.5825 -0.00000
50 0.6049 -0.00000
51 0.6253 -0.00000
52 0.6564 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8431 1.00000
2 -25.3888 1.00000
3 -23.5514 1.00000
4 -19.3336 1.00000
5 -17.5219 1.00000
6 -17.1421 1.00000
7 -15.3874 1.00000
8 -14.6599 1.00000
9 -13.2699 1.00000
10 -12.2152 1.00000
11 -11.8559 1.00000
12 -11.3729 1.00000
13 -11.3206 1.00000
14 -11.1355 1.00000
15 -10.9290 1.00000
16 -10.3378 1.00000
17 -10.2559 1.00000
18 -10.0758 1.00000
19 -9.1100 1.00000
20 -8.8595 1.00000
21 -8.0256 1.00000
22 -7.7829 1.00000
23 -7.7371 1.00000
24 -7.3056 1.00000
25 -7.1767 1.00000
26 -4.9849 1.00539
27 -4.4593 0.12350
28 -3.1624 -0.00000
29 -2.0318 -0.00000
30 -0.6209 -0.00000
31 -0.4733 -0.00000
32 -0.2746 -0.00000
33 -0.1358 -0.00000
34 -0.0559 -0.00000
35 0.0790 -0.00000
36 0.1704 -0.00000
37 0.2199 -0.00000
38 0.2643 -0.00000
39 0.2887 -0.00000
40 0.3382 -0.00000
41 0.3925 -0.00000
42 0.4044 -0.00000
43 0.4714 -0.00000
44 0.4833 -0.00000
45 0.4971 -0.00000
46 0.5377 -0.00000
47 0.5681 -0.00000
48 0.5767 -0.00000
49 0.5869 -0.00000
50 0.6189 -0.00000
51 0.6384 -0.00000
52 0.6686 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.006
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.006 15.167
total augmentation occupancy for first ion, spin component: 1
9.173 -4.578 -1.689 -1.557 -1.640 0.661 0.500 0.651
-4.578 2.583 1.184 0.966 1.159 -0.419 -0.255 -0.417
-1.689 1.184 5.098 -0.427 -0.460 -1.621 0.140 0.220
-1.557 0.966 -0.427 2.578 -0.502 0.139 -0.579 0.160
-1.640 1.159 -0.460 -0.502 4.987 0.220 0.161 -1.557
0.661 -0.419 -1.621 0.139 0.220 0.542 -0.038 -0.091
0.500 -0.255 0.140 -0.579 0.161 -0.038 0.154 -0.045
0.651 -0.417 0.220 0.160 -1.557 -0.091 -0.045 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.256 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.159 0.563 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1063.82207 1798.19810 172.52603 190.66513 -319.42313 -339.28608
Hartree 1713.20255 2188.24826 1035.79258 99.08171 -261.89546 -240.46533
E(xc) -214.44474 -213.26717 -214.39435 0.70719 0.04300 -0.37781
Local -3342.94318 -4524.67984 -1802.35215 -283.18643 579.95003 572.40233
n-local -85.98794 -84.44789 -95.24379 -1.74090 -2.91633 -1.59359
augment 13.15333 12.11591 16.51177 0.25601 0.55062 0.35602
Kinetic 848.91688 820.03612 882.75517 -5.66081 3.61695 8.91185
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3368904 -2.8523548 -3.4605848 0.1219006 -0.0743278 -0.0526136
in kB -0.4455242 -0.3808315 -0.4620392 0.0162755 -0.0099239 -0.0070247
external PRESSURE = -0.4294650 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.599E+02 -.819E+02 0.973E+02 0.605E+02 0.800E+02 -.813E+00 -.623E+00 0.182E+01 -.960E-03 -.945E-03 -.257E-02
-.469E+02 0.310E+02 0.743E+02 0.452E+02 -.327E+02 -.732E+02 0.163E+01 0.161E+01 -.104E+01 0.302E-02 0.393E-02 -.442E-02
-.122E+03 -.129E+03 0.191E+02 0.123E+03 0.130E+03 -.191E+02 -.682E+00 -.538E+00 -.672E-02 0.332E-02 -.267E-02 0.678E-03
0.680E+02 0.169E+03 -.788E+02 -.722E+02 -.174E+03 0.817E+02 0.414E+01 0.510E+01 -.295E+01 -.186E-02 -.523E-02 0.179E-02
-.460E+02 -.115E+03 0.117E+02 0.470E+02 0.119E+03 -.121E+02 -.942E+00 -.429E+01 0.399E+00 -.437E-02 -.929E-02 0.861E-02
0.112E+03 -.163E+03 -.569E+01 -.115E+03 0.169E+03 0.552E+01 0.310E+01 -.641E+01 0.173E+00 -.527E-02 0.256E-02 -.289E-02
-.171E+02 0.288E+02 0.679E+02 0.175E+02 -.317E+02 -.727E+02 -.356E+00 0.288E+01 0.474E+01 -.403E-04 0.217E-03 -.926E-03
-.476E+02 -.338E+02 0.457E+02 0.509E+02 0.358E+02 -.499E+02 -.328E+01 -.203E+01 0.421E+01 0.128E-02 -.173E-03 -.357E-03
-.206E+02 -.490E+02 -.455E+02 0.206E+02 0.521E+02 0.503E+02 0.388E-01 -.304E+01 -.483E+01 0.109E-02 0.150E-03 0.253E-03
-.262E+02 0.753E+02 -.126E+02 0.291E+02 -.802E+02 0.129E+02 -.289E+01 0.491E+01 -.331E+00 -.108E-03 -.103E-03 0.685E-03
0.224E+02 0.864E+01 -.730E+02 -.238E+02 -.707E+01 0.782E+02 0.146E+01 -.157E+01 -.520E+01 -.615E-03 -.911E-03 -.170E-03
0.612E+02 0.375E+02 0.255E+02 -.660E+02 -.383E+02 -.285E+02 0.472E+01 0.815E+00 0.301E+01 0.120E-03 -.115E-02 0.108E-03
-.598E+02 0.469E+01 0.753E+00 0.647E+02 -.590E+01 -.706E+00 -.494E+01 0.121E+01 -.490E-01 -.198E-02 -.637E-03 0.279E-03
0.760E+01 -.378E+02 0.530E+02 -.839E+01 0.404E+02 -.576E+02 0.779E+00 -.253E+01 0.462E+01 0.383E-03 -.145E-02 0.229E-02
0.660E+01 -.461E+02 -.455E+02 -.728E+01 0.494E+02 0.497E+02 0.672E+00 -.327E+01 -.414E+01 -.517E-03 -.183E-02 -.643E-03
0.771E+02 -.137E+02 0.107E+02 -.827E+02 0.132E+02 -.117E+02 0.560E+01 0.500E+00 0.988E+00 -.138E-02 0.256E-03 -.256E-03
0.836E+01 -.506E+02 -.595E+02 -.767E+01 0.532E+02 0.645E+02 -.691E+00 -.260E+01 -.492E+01 -.874E-03 0.112E-02 0.769E-04
-.466E+01 -.586E+02 0.462E+02 0.691E+01 0.618E+02 -.502E+02 -.225E+01 -.315E+01 0.406E+01 -.126E-02 0.604E-03 -.111E-02
-.154E+03 0.119E+03 0.508E+02 0.179E+03 -.126E+03 -.704E+02 -.258E+02 0.756E+01 0.196E+02 -.312E-02 -.190E-01 -.472E-02
0.123E+03 0.169E+03 -.144E+02 -.144E+03 -.205E+03 0.177E+02 0.212E+02 0.365E+02 -.337E+01 0.797E-03 0.269E-02 -.173E-02
0.138E+03 0.541E+02 -.816E+01 -.155E+03 -.824E+02 0.573E+01 0.165E+02 0.282E+02 0.245E+01 -.169E-01 -.312E-04 -.746E-02
-----------------------------------------------------------------------------------------------
-.171E+02 -.592E+02 -.192E+02 0.568E-13 0.128E-12 0.577E-13 0.171E+02 0.592E+02 0.192E+02 -.293E-01 -.319E-01 -.125E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74105 10.24099 10.70468 -0.002742 0.000422 0.000649
6.84616 10.93670 9.36781 -0.014072 -0.026866 -0.009113
7.55028 12.06861 9.50211 0.013174 0.028995 0.004364
5.02107 7.64293 11.25772 0.006088 0.006163 -0.011951
24.52185 10.14668 9.68679 -0.002148 0.001833 0.004168
3.58159 11.95171 10.54151 0.003117 -0.004249 -0.001175
6.91466 10.37021 8.42885 -0.002474 0.003269 0.006779
8.17889 12.45896 8.69622 -0.004569 0.002152 0.000680
7.53769 12.65252 10.42757 -0.004344 0.001377 -0.002500
5.58030 6.69966 11.32034 -0.004820 -0.006747 -0.003594
4.74257 7.96357 12.27419 0.002921 -0.000002 0.004837
4.10364 7.48676 10.66998 -0.001387 0.003416 0.003985
25.61170 9.88171 9.69742 0.001471 -0.002216 -0.001539
24.36427 10.68328 8.72392 -0.001683 0.001138 -0.003156
24.38647 10.83695 10.55040 -0.001056 0.000775 -0.002948
2.50429 11.85231 10.35112 0.007191 0.003681 -0.003945
3.72619 12.45702 11.51014 0.002132 -0.005564 0.001872
4.03244 12.56530 9.74421 0.002832 -0.000892 0.003446
5.86236 8.60515 10.61234 -0.006271 -0.005050 0.006627
23.82871 8.98140 9.79444 -0.002684 -0.002333 -0.001760
4.13731 10.63366 10.55925 0.009322 0.000698 0.004273
-----------------------------------------------------------------------------------
total drift: -0.019509 -0.024848 0.013936
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7471630626 eV
energy without entropy= -111.7284868990 energy(sigma->0) = -111.74093767
d Force = 0.3254062E-04[ 0.263E-04, 0.387E-04] d Energy = 0.3243850E-04 0.102E-06
d Force =-0.1784084E-01[-0.178E-01,-0.179E-01] d Ewald =-0.1784084E-01-0.488E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000032 1 .order -0.000033 -0.000039 -0.000026
(g-gl).g = 0.266E-03 g.g = 0.254E-03 gl.gl = 0.185E-03
g(Force) = 0.254E-03 g(Stress)= 0.000E+00 ortho = 0.221E-04
gamma = 1.43802
trial = 0.13567
opt step = 0.42424 (harmonic = 0.42424) maximal distance =0.00153822
next E = -111.747191 (d E = -0.00006)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2598377E-04 (-0.8319110E-03)
number of electron 53.9999982 magnetization 1.7411459
augmentation part 2.3919264 magnetization 0.1769142
free energy = -0.111747190476E+03 energy without entropy= -0.111728196875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8956254E-06 (-0.2954055E-04)
number of electron 53.9999982 magnetization 1.7411472
augmentation part 2.3918912 magnetization 0.1755875
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1441
0.1441
free energy = -0.111747191371E+03 energy without entropy= -0.111728399665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7022080E-04 (-0.1170755E-05)
number of electron 53.9999982 magnetization 1.7411719
augmentation part 2.3918966 magnetization 0.1757549
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7857
0.7857 0.7857
free energy = -0.111747121150E+03 energy without entropy= -0.111728322778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1031310E-04 (-0.4088930E-06)
number of electron 53.9999982 magnetization 1.7410935
augmentation part 2.3920827 magnetization 0.1780368
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6058
0.8287 0.8287 0.1600
free energy = -0.111747131463E+03 energy without entropy= -0.111728057603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 5) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1855256E-05 (-0.5197090E-06)
number of electron 53.9999982 magnetization 1.7410935
augmentation part 2.3920827 magnetization 0.1780368
free energy = -0.111747129608E+03 energy without entropy= -0.111728439275E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3576 2 -59.1174 3 -59.3875 4 -60.0081 5 -59.2633
6 -60.1015 7 -42.5183 8 -42.5497 9 -42.5518 10 -42.2582
11 -42.3178 12 -42.2250 13 -42.1613 14 -41.4734 15 -41.4768
16 -42.3614 17 -42.3692 18 -42.3537 19 -81.0712 20 -79.6872
21 -81.1050
E-fermi : -4.5614 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 -25.9360 1.00000
2 -25.4797 1.00000
3 -24.4438 1.00000
4 -19.3737 1.00000
5 -17.5527 1.00000
6 -17.1639 1.00000
7 -15.7108 1.00000
8 -14.7329 1.00000
9 -13.3707 1.00000
10 -12.2654 1.00000
11 -11.9225 1.00000
12 -11.4299 1.00000
13 -11.3527 1.00000
14 -11.1725 1.00000
15 -10.9454 1.00000
16 -10.7232 1.00000
17 -10.3881 1.00000
18 -10.3487 1.00000
19 -9.5397 1.00000
20 -9.0521 1.00000
21 -8.2080 1.00000
22 -7.8687 1.00000
23 -7.8248 1.00000
24 -7.3557 1.00000
25 -7.2687 1.00000
26 -6.4470 1.00000
27 -5.3874 1.00000
28 -4.6616 0.87071
29 -2.1073 -0.00000
30 -0.7365 -0.00000
31 -0.5908 -0.00000
32 -0.3379 -0.00000
33 -0.2348 -0.00000
34 -0.1112 -0.00000
35 -0.0899 -0.00000
36 0.1421 -0.00000
37 0.1698 -0.00000
38 0.2193 -0.00000
39 0.2656 -0.00000
40 0.2973 -0.00000
41 0.3427 -0.00000
42 0.3573 -0.00000
43 0.4190 -0.00000
44 0.4627 -0.00000
45 0.4743 -0.00000
46 0.5255 -0.00000
47 0.5568 -0.00000
48 0.5744 -0.00000
49 0.5868 -0.00000
50 0.6082 -0.00000
51 0.6285 -0.00000
52 0.6584 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8446 1.00000
2 -25.3898 1.00000
3 -23.5517 1.00000
4 -19.3315 1.00000
5 -17.5236 1.00000
6 -17.1439 1.00000
7 -15.3852 1.00000
8 -14.6612 1.00000
9 -13.2704 1.00000
10 -12.2165 1.00000
11 -11.8569 1.00000
12 -11.3731 1.00000
13 -11.3220 1.00000
14 -11.1357 1.00000
15 -10.9302 1.00000
16 -10.3365 1.00000
17 -10.2535 1.00000
18 -10.0750 1.00000
19 -9.1092 1.00000
20 -8.8615 1.00000
21 -8.0276 1.00000
22 -7.7847 1.00000
23 -7.7373 1.00000
24 -7.3057 1.00000
25 -7.1779 1.00000
26 -4.9833 1.00552
27 -4.4591 0.12378
28 -3.1628 -0.00000
29 -2.0335 -0.00000
30 -0.6180 -0.00000
31 -0.4708 -0.00000
32 -0.2707 -0.00000
33 -0.1303 -0.00000
34 -0.0519 -0.00000
35 0.0823 -0.00000
36 0.1705 -0.00000
37 0.2245 -0.00000
38 0.2644 -0.00000
39 0.2922 -0.00000
40 0.3357 -0.00000
41 0.3972 -0.00000
42 0.4076 -0.00000
43 0.4712 -0.00000
44 0.4888 -0.00000
45 0.5019 -0.00000
46 0.5396 -0.00000
47 0.5655 -0.00000
48 0.5742 -0.00000
49 0.5907 -0.00000
50 0.6192 -0.00000
51 0.6391 -0.00000
52 0.6683 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.438 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.006
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.006 15.167
total augmentation occupancy for first ion, spin component: 1
9.178 -4.580 -1.695 -1.558 -1.638 0.663 0.500 0.651
-4.580 2.584 1.187 0.966 1.158 -0.420 -0.255 -0.417
-1.695 1.187 5.105 -0.426 -0.460 -1.623 0.139 0.220
-1.558 0.966 -0.426 2.578 -0.502 0.139 -0.579 0.160
-1.638 1.158 -0.460 -0.502 4.985 0.220 0.161 -1.557
0.663 -0.420 -1.623 0.139 0.220 0.543 -0.037 -0.091
0.500 -0.255 0.139 -0.579 0.161 -0.037 0.154 -0.045
0.651 -0.417 0.220 0.160 -1.557 -0.091 -0.045 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.014 -0.048 0.018 -0.012 -0.018 -0.010
-0.354 0.288 0.068 0.256 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.048 0.256 0.159 0.563 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1063.63547 1798.45915 172.48910 190.59996 -319.60649 -339.41605
Hartree 1713.08607 2188.37277 1035.79659 99.08981 -262.02276 -240.47880
E(xc) -214.44499 -213.26757 -214.39419 0.70694 0.04173 -0.37689
Local -3342.64172 -4525.05772 -1802.32392 -283.14750 580.32141 572.39626
n-local -85.99267 -84.43326 -95.24907 -1.74531 -2.89457 -1.63177
augment 13.15596 12.11550 16.51382 0.25688 0.54260 0.37310
Kinetic 848.92920 820.01397 882.75838 -5.64689 3.55679 9.05922
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3285385 -2.8530113 -3.4651488 0.1138927 -0.0612849 -0.0749227
in kB -0.4444091 -0.3809192 -0.4626486 0.0152064 -0.0081824 -0.0100033
external PRESSURE = -0.4293256 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.600E+02 -.819E+02 0.973E+02 0.606E+02 0.800E+02 -.806E+00 -.597E+00 0.182E+01 -.185E-02 0.555E-03 -.267E-02
-.470E+02 0.310E+02 0.743E+02 0.453E+02 -.327E+02 -.732E+02 0.163E+01 0.161E+01 -.104E+01 0.328E-02 0.865E-02 -.310E-02
-.122E+03 -.129E+03 0.191E+02 0.123E+03 0.130E+03 -.191E+02 -.691E+00 -.550E+00 -.172E-02 0.496E-02 -.104E-01 0.587E-02
0.680E+02 0.169E+03 -.788E+02 -.722E+02 -.174E+03 0.817E+02 0.414E+01 0.510E+01 -.295E+01 -.153E-02 -.718E-02 0.396E-02
-.461E+02 -.115E+03 0.119E+02 0.470E+02 0.119E+03 -.123E+02 -.945E+00 -.428E+01 0.420E+00 -.153E-02 -.363E-02 0.213E-01
0.112E+03 -.163E+03 -.570E+01 -.115E+03 0.169E+03 0.554E+01 0.311E+01 -.641E+01 0.175E+00 -.816E-02 0.531E-03 -.713E-02
-.171E+02 0.288E+02 0.679E+02 0.175E+02 -.317E+02 -.727E+02 -.357E+00 0.288E+01 0.474E+01 -.736E-03 0.702E-03 -.957E-03
-.476E+02 -.338E+02 0.458E+02 0.509E+02 0.358E+02 -.500E+02 -.329E+01 -.203E+01 0.422E+01 0.257E-02 -.108E-02 -.238E-04
-.206E+02 -.490E+02 -.455E+02 0.205E+02 0.521E+02 0.503E+02 0.415E-01 -.304E+01 -.483E+01 0.191E-02 -.114E-02 0.829E-03
-.262E+02 0.753E+02 -.125E+02 0.291E+02 -.802E+02 0.128E+02 -.289E+01 0.491E+01 -.327E+00 0.118E-03 0.628E-03 0.173E-02
0.223E+02 0.867E+01 -.730E+02 -.238E+02 -.711E+01 0.782E+02 0.145E+01 -.156E+01 -.520E+01 -.833E-03 -.928E-03 -.826E-03
0.613E+02 0.375E+02 0.255E+02 -.660E+02 -.383E+02 -.285E+02 0.473E+01 0.810E+00 0.300E+01 0.957E-03 -.203E-02 0.218E-03
-.598E+02 0.468E+01 0.709E+00 0.647E+02 -.589E+01 -.655E+00 -.494E+01 0.121E+01 -.550E-01 -.177E-02 0.272E-04 0.269E-03
0.763E+01 -.378E+02 0.530E+02 -.841E+01 0.404E+02 -.576E+02 0.781E+00 -.254E+01 0.462E+01 0.207E-02 -.117E-02 0.418E-02
0.659E+01 -.461E+02 -.455E+02 -.726E+01 0.494E+02 0.496E+02 0.669E+00 -.326E+01 -.414E+01 -.760E-03 -.160E-02 -.511E-04
0.771E+02 -.137E+02 0.108E+02 -.827E+02 0.132E+02 -.118E+02 0.561E+01 0.500E+00 0.992E+00 -.176E-02 0.173E-03 -.547E-03
0.839E+01 -.506E+02 -.595E+02 -.770E+01 0.531E+02 0.645E+02 -.689E+00 -.260E+01 -.493E+01 -.117E-02 0.140E-02 -.666E-03
-.470E+01 -.587E+02 0.461E+02 0.695E+01 0.618E+02 -.502E+02 -.225E+01 -.315E+01 0.406E+01 -.284E-02 0.672E-04 -.200E-02
-.154E+03 0.119E+03 0.508E+02 0.179E+03 -.126E+03 -.704E+02 -.258E+02 0.758E+01 0.196E+02 -.841E-02 -.360E-01 -.750E-02
0.123E+03 0.169E+03 -.144E+02 -.144E+03 -.205E+03 0.179E+02 0.212E+02 0.365E+02 -.340E+01 0.193E-02 0.650E-02 -.582E-02
0.138E+03 0.541E+02 -.816E+01 -.155E+03 -.823E+02 0.573E+01 0.165E+02 0.282E+02 0.245E+01 -.319E-01 0.325E-02 -.145E-01
-----------------------------------------------------------------------------------------------
-.171E+02 -.593E+02 -.192E+02 0.284E-13 -.142E-13 0.329E-13 0.171E+02 0.593E+02 0.192E+02 -.455E-01 -.427E-01 -.744E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74128 10.24063 10.70481 -0.001500 0.015919 -0.002666
6.84638 10.93657 9.36778 -0.004351 -0.013022 -0.007939
7.55016 12.06921 9.50181 -0.010096 0.002395 0.012206
5.02100 7.64289 11.25756 0.003295 0.009189 -0.009419
24.52173 10.14633 9.68606 -0.007117 0.011999 0.005102
3.58176 11.95175 10.54182 0.017670 -0.006839 0.000335
6.91521 10.36989 8.42887 -0.002780 0.004752 0.009231
8.17814 12.45931 8.69606 0.005459 0.009447 -0.011269
7.53709 12.65286 10.42728 -0.003514 0.005211 -0.000501
5.57974 6.69927 11.31928 -0.004825 -0.006391 -0.004921
4.74324 7.96304 12.27453 0.004410 -0.001204 0.001481
4.10296 7.48781 10.67035 0.001314 0.003509 0.004248
25.61151 9.88174 9.69791 0.005574 -0.003280 -0.001958
24.36367 10.68349 8.72351 -0.000988 -0.001048 -0.000786
24.38660 10.83662 10.55023 -0.000189 -0.004005 -0.008524
2.50495 11.85231 10.35079 -0.003054 0.002847 -0.006013
3.72593 12.45663 11.51067 0.001725 -0.004899 0.003554
4.03334 12.56555 9.74509 0.001954 -0.000568 0.003202
5.86246 8.60532 10.61245 -0.007404 -0.019802 0.008955
23.82868 8.98125 9.79468 -0.004305 -0.005802 -0.000089
4.13768 10.63362 10.55945 0.008721 0.001591 0.005773
-----------------------------------------------------------------------------------
total drift: -0.018532 -0.024316 0.014762
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7471296082 eV
energy without entropy= -111.7284392751 energy(sigma->0) = -111.74089950
d Force = 0.3928708E-04[ 0.225E-04, 0.560E-04] d Energy =-0.3345439E-04 0.727E-04
d Force =-0.3751652E-01[-0.372E-01,-0.378E-01] d Ewald =-0.3751651E-01-0.565E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1699424E-03 (-0.3280365E-02)
number of electron 53.9999981 magnetization 1.7413414
augmentation part 2.3912435 magnetization 0.1689050
free energy = -0.111746961521E+03 energy without entropy= -0.111729017806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1217103E-03 (-0.8550060E-04)
number of electron 53.9999981 magnetization 1.7409347
augmentation part 2.3936542 magnetization 0.1923585
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2833
0.2833
free energy = -0.111747083231E+03 energy without entropy= -0.111725968149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4235443E-04 (-0.1752623E-04)
number of electron 53.9999981 magnetization 1.7406275
augmentation part 2.3925254 magnetization 0.1817682
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5104
0.5104 0.5104
free energy = -0.111747040877E+03 energy without entropy= -0.111727490546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1600427E-04 (-0.1409438E-04)
number of electron 53.9999981 magnetization 1.7408363
augmentation part 2.3910739 magnetization 0.1644613
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4745
0.6453 0.3891 0.3891
free energy = -0.111747056881E+03 energy without entropy= -0.111729613444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2773455E-05 (-0.3738435E-05)
number of electron 53.9999981 magnetization 1.7408363
augmentation part 2.3910739 magnetization 0.1644613
free energy = -0.111747054108E+03 energy without entropy= -0.111728088808E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3547 2 -59.1183 3 -59.3861 4 -60.0124 5 -59.2647
6 -60.1005 7 -42.5156 8 -42.5591 9 -42.5536 10 -42.2615
11 -42.3178 12 -42.2265 13 -42.1627 14 -41.4575 15 -41.4835
16 -42.3689 17 -42.3700 18 -42.3541 19 -81.0730 20 -79.6885
21 -81.1042
E-fermi : -4.5596 XC(G=0): -0.2795 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9368 1.00000
2 -25.4800 1.00000
3 -24.4476 1.00000
4 -19.3691 1.00000
5 -17.5553 1.00000
6 -17.1668 1.00000
7 -15.7092 1.00000
8 -14.7340 1.00000
9 -13.3705 1.00000
10 -12.2667 1.00000
11 -11.9231 1.00000
12 -11.4297 1.00000
13 -11.3550 1.00000
14 -11.1727 1.00000
15 -10.9477 1.00000
16 -10.7245 1.00000
17 -10.3848 1.00000
18 -10.3464 1.00000
19 -9.5413 1.00000
20 -9.0547 1.00000
21 -8.2102 1.00000
22 -7.8712 1.00000
23 -7.8248 1.00000
24 -7.3553 1.00000
25 -7.2692 1.00000
26 -6.4483 1.00000
27 -5.3873 1.00000
28 -4.6594 0.86979
29 -2.1096 -0.00000
30 -0.7378 -0.00000
31 -0.5933 -0.00000
32 -0.3405 -0.00000
33 -0.2343 -0.00000
34 -0.1089 -0.00000
35 -0.0938 -0.00000
36 0.1298 -0.00000
37 0.1582 -0.00000
38 0.2103 -0.00000
39 0.2552 -0.00000
40 0.2862 -0.00000
41 0.3272 -0.00000
42 0.3506 -0.00000
43 0.4187 -0.00000
44 0.4603 -0.00000
45 0.4706 -0.00000
46 0.5121 -0.00000
47 0.5453 -0.00000
48 0.5627 -0.00000
49 0.5785 -0.00000
50 0.5928 -0.00000
51 0.6145 -0.00000
52 0.6465 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8455 1.00000
2 -25.3898 1.00000
3 -23.5544 1.00000
4 -19.3269 1.00000
5 -17.5263 1.00000
6 -17.1469 1.00000
7 -15.3831 1.00000
8 -14.6623 1.00000
9 -13.2703 1.00000
10 -12.2178 1.00000
11 -11.8576 1.00000
12 -11.3730 1.00000
13 -11.3242 1.00000
14 -11.1359 1.00000
15 -10.9325 1.00000
16 -10.3332 1.00000
17 -10.2515 1.00000
18 -10.0748 1.00000
19 -9.1106 1.00000
20 -8.8638 1.00000
21 -8.0300 1.00000
22 -7.7870 1.00000
23 -7.7368 1.00000
24 -7.3049 1.00000
25 -7.1790 1.00000
26 -4.9833 1.00534
27 -4.4577 0.12487
28 -3.1596 -0.00000
29 -2.0357 -0.00000
30 -0.6160 -0.00000
31 -0.4728 -0.00000
32 -0.2700 -0.00000
33 -0.1290 -0.00000
34 -0.0493 -0.00000
35 0.0851 -0.00000
36 0.1876 -0.00000
37 0.2345 -0.00000
38 0.2760 -0.00000
39 0.3012 -0.00000
40 0.3530 -0.00000
41 0.4072 -0.00000
42 0.4198 -0.00000
43 0.4827 -0.00000
44 0.5010 -0.00000
45 0.5168 -0.00000
46 0.5589 -0.00000
47 0.5822 -0.00000
48 0.5937 -0.00000
49 0.6073 -0.00000
50 0.6357 -0.00000
51 0.6635 -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
19.733 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.023 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
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total augmentation occupancy for first ion, spin component: 1
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0.651 -0.417 0.221 0.160 -1.557 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.013 -0.050 0.017 -0.012 -0.018 -0.010
-0.355 0.289 0.069 0.258 0.054 -0.002 -0.009 -0.003
0.013 0.069 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.050 0.258 0.160 0.566 0.133 -0.006 -0.050 -0.003
0.017 0.054 0.054 0.133 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.001
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1063.26133 1798.97940 172.41626 190.46873 -319.97267 -339.67559
Hartree 1712.88784 2188.61225 1035.78300 99.10758 -262.26242 -240.50794
E(xc) -214.44659 -213.26974 -214.39470 0.70684 0.03799 -0.37280
Local -3342.08880 -4525.79642 -1802.22401 -283.06571 581.03409 572.40184
n-local -86.01564 -84.40919 -95.26574 -1.74982 -2.85245 -1.70713
augment 13.16381 12.11568 16.51796 0.25829 0.52451 0.41138
Kinetic 848.98247 819.98074 882.76655 -5.62746 3.41795 9.36466
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3114299 -2.8431430 -3.4565163 0.0984515 -0.0729941 -0.0855822
in kB -0.4421248 -0.3796016 -0.4614960 0.0131447 -0.0097458 -0.0114265
external PRESSURE = -0.4277408 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.966E+02 -.601E+02 -.819E+02 0.974E+02 0.607E+02 0.800E+02 -.793E+00 -.539E+00 0.183E+01 -.250E-03 -.160E-02 0.178E-02
-.471E+02 0.310E+02 0.742E+02 0.455E+02 -.326E+02 -.732E+02 0.164E+01 0.162E+01 -.105E+01 -.114E-02 0.314E-02 0.281E-02
-.122E+03 -.129E+03 0.191E+02 0.123E+03 0.130E+03 -.191E+02 -.710E+00 -.575E+00 0.674E-02 0.171E-02 -.752E-02 0.602E-02
0.680E+02 0.169E+03 -.787E+02 -.722E+02 -.174E+03 0.816E+02 0.414E+01 0.511E+01 -.294E+01 0.242E-02 0.375E-04 0.125E-02
-.461E+02 -.115E+03 0.122E+02 0.470E+02 0.119E+03 -.127E+02 -.950E+00 -.426E+01 0.478E+00 0.247E-02 0.819E-02 0.180E-01
0.112E+03 -.163E+03 -.574E+01 -.115E+03 0.169E+03 0.557E+01 0.312E+01 -.641E+01 0.176E+00 -.367E-02 -.331E-03 -.389E-02
-.172E+02 0.289E+02 0.679E+02 0.175E+02 -.317E+02 -.726E+02 -.361E+00 0.288E+01 0.474E+01 -.108E-02 -.175E-04 -.172E-03
-.476E+02 -.338E+02 0.458E+02 0.509E+02 0.359E+02 -.501E+02 -.329E+01 -.203E+01 0.424E+01 0.164E-02 -.907E-03 0.239E-03
-.205E+02 -.490E+02 -.455E+02 0.205E+02 0.521E+02 0.503E+02 0.473E-01 -.304E+01 -.484E+01 0.853E-03 -.139E-02 0.948E-03
-.262E+02 0.754E+02 -.124E+02 0.290E+02 -.803E+02 0.127E+02 -.289E+01 0.492E+01 -.318E+00 0.603E-03 0.106E-02 0.138E-02
0.223E+02 0.872E+01 -.730E+02 -.237E+02 -.717E+01 0.782E+02 0.144E+01 -.156E+01 -.520E+01 -.213E-03 0.363E-03 -.915E-03
0.613E+02 0.374E+02 0.254E+02 -.661E+02 -.382E+02 -.284E+02 0.473E+01 0.798E+00 0.300E+01 0.127E-02 -.116E-02 -.689E-04
-.598E+02 0.465E+01 0.619E+00 0.648E+02 -.586E+01 -.554E+00 -.494E+01 0.121E+01 -.671E-01 0.134E-02 0.706E-03 -.431E-04
0.767E+01 -.379E+02 0.530E+02 -.846E+01 0.404E+02 -.576E+02 0.786E+00 -.254E+01 0.461E+01 0.221E-02 0.854E-03 0.168E-02
0.656E+01 -.461E+02 -.455E+02 -.722E+01 0.493E+02 0.496E+02 0.664E+00 -.325E+01 -.413E+01 -.689E-03 0.106E-02 0.199E-02
0.771E+02 -.137E+02 0.109E+02 -.828E+02 0.132E+02 -.119E+02 0.562E+01 0.502E+00 0.100E+01 -.615E-03 0.431E-04 -.106E-03
0.844E+01 -.505E+02 -.596E+02 -.775E+01 0.531E+02 0.645E+02 -.686E+00 -.260E+01 -.493E+01 -.212E-03 0.410E-03 -.909E-03
-.477E+01 -.587E+02 0.461E+02 0.703E+01 0.618E+02 -.501E+02 -.226E+01 -.316E+01 0.405E+01 -.214E-02 -.587E-03 -.101E-02
-.154E+03 0.119E+03 0.507E+02 0.179E+03 -.126E+03 -.703E+02 -.258E+02 0.760E+01 0.196E+02 -.458E-02 -.168E-01 -.250E-02
0.123E+03 0.169E+03 -.146E+02 -.144E+03 -.205E+03 0.181E+02 0.212E+02 0.365E+02 -.348E+01 -.156E-02 -.650E-03 -.375E-02
0.138E+03 0.539E+02 -.818E+01 -.155E+03 -.821E+02 0.574E+01 0.165E+02 0.282E+02 0.246E+01 -.129E-01 0.224E-02 -.485E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.594E+02 -.192E+02 0.284E-13 -.568E-13 -.178E-14 0.171E+02 0.593E+02 0.192E+02 -.145E-01 -.128E-01 0.179E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74174 10.23989 10.70506 0.001979 0.050617 -0.008659
6.84680 10.93632 9.36774 0.016474 0.018911 -0.004335
7.54993 12.07043 9.50120 -0.056582 -0.056969 0.029364
5.02086 7.64282 11.25724 -0.002010 0.016136 -0.003520
24.52148 10.14562 9.68459 -0.012296 0.033104 0.012922
3.58212 11.95183 10.54243 0.047537 -0.013160 0.002799
6.91630 10.36923 8.42890 -0.003245 0.008229 0.014253
8.17664 12.46002 8.69574 0.026871 0.023949 -0.035856
7.53589 12.65353 10.42670 -0.001626 0.011965 0.003916
5.57862 6.69851 11.31716 -0.005199 -0.004950 -0.006945
4.74457 7.96199 12.27523 0.007379 -0.004007 -0.006220
4.10158 7.48990 10.67111 0.007468 0.003227 0.005632
25.61112 9.88181 9.69889 0.011605 -0.004534 -0.002521
24.36247 10.68390 8.72267 0.000009 -0.004857 0.005663
24.38686 10.83595 10.54988 0.001313 -0.016672 -0.022299
2.50628 11.85232 10.35014 -0.024618 0.001207 -0.010497
3.72540 12.45585 11.51173 0.000938 -0.003386 0.006985
4.03516 12.56605 9.74687 -0.000059 0.000033 0.002318
5.86266 8.60565 10.61268 -0.009316 -0.056107 0.009964
23.82860 8.98095 9.79516 -0.008383 -0.009884 0.000574
4.13843 10.63353 10.55987 0.001763 0.007147 0.006462
-----------------------------------------------------------------------------------
total drift: -0.016538 -0.022425 0.014479
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7470541077 eV
energy without entropy= -111.7280888079 energy(sigma->0) = -111.74073234
d Force =-0.4096896E-04[-0.127E-03, 0.451E-04] d Energy =-0.7550047E-04 0.345E-04
d Force =-0.7328081E-01[-0.721E-01,-0.744E-01] d Ewald =-0.7328076E-01-0.481E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1628445E-04 (-0.1804672E-02)
number of electron 53.9999982 magnetization 1.7409867
augmentation part 2.3919002 magnetization 0.1736996
free energy = -0.111747073166E+03 energy without entropy= -0.111728462508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7322547E-04 (-0.3241430E-04)
number of electron 53.9999982 magnetization 1.7408771
augmentation part 2.3921726 magnetization 0.1778799
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4541
0.4541
free energy = -0.111747146391E+03 energy without entropy= -0.111727911489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1899384E-04 (-0.4463164E-05)
number of electron 53.9999982 magnetization 1.7408142
augmentation part 2.3920553 magnetization 0.1773631
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4757
0.4757 0.4757
free energy = -0.111747165385E+03 energy without entropy= -0.111728126548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1015683E-04 (-0.2982439E-05)
number of electron 53.9999982 magnetization 1.7408733
augmentation part 2.3917228 magnetization 0.1729559
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4097
0.4847 0.3722 0.3722
free energy = -0.111747175542E+03 energy without entropy= -0.111728641285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 5) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1610278E-04 (-0.2479218E-06)
number of electron 53.9999982 magnetization 1.7408656
augmentation part 2.3919716 magnetization 0.1759150
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4699
0.4765 0.6120 0.3954 0.3954
free energy = -0.111747159439E+03 energy without entropy= -0.111728251479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1325725E-04 (-0.8184453E-07)
number of electron 53.9999982 magnetization 1.7408495
augmentation part 2.3919284 magnetization 0.1753027
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8506
1.3612 1.3612 0.7292 0.4006 0.4006
free energy = -0.111747146182E+03 energy without entropy= -0.111728308939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1388690E-04 (-0.1342827E-06)
number of electron 53.9999982 magnetization 1.7407719
augmentation part 2.3919156 magnetization 0.1750619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0755
2.0418 2.0418 0.7824 0.7824 0.4022 0.4022
free energy = -0.111747160069E+03 energy without entropy= -0.111728345843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3079046E-05 (-0.9978306E-05)
number of electron 53.9999982 magnetization 1.7407719
augmentation part 2.3919156 magnetization 0.1750619
free energy = -0.111747163148E+03 energy without entropy= -0.111728433841E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3548 2 -59.1182 3 -59.3870 4 -60.0114 5 -59.2645
6 -60.1012 7 -42.5161 8 -42.5498 9 -42.5517 10 -42.2613
11 -42.3202 12 -42.2264 13 -42.1620 14 -41.4618 15 -41.4865
16 -42.3655 17 -42.3679 18 -42.3549 19 -81.0694 20 -79.6894
21 -81.1048
E-fermi : -4.5603 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 -25.9357 1.00000
2 -25.4795 1.00000
3 -24.4462 1.00000
4 -19.3726 1.00000
5 -17.5535 1.00000
6 -17.1650 1.00000
7 -15.7111 1.00000
8 -14.7324 1.00000
9 -13.3706 1.00000
10 -12.2657 1.00000
11 -11.9221 1.00000
12 -11.4302 1.00000
13 -11.3535 1.00000
14 -11.1732 1.00000
15 -10.9467 1.00000
16 -10.7243 1.00000
17 -10.3872 1.00000
18 -10.3484 1.00000
19 -9.5408 1.00000
20 -9.0522 1.00000
21 -8.2085 1.00000
22 -7.8694 1.00000
23 -7.8246 1.00000
24 -7.3553 1.00000
25 -7.2687 1.00000
26 -6.4493 1.00000
27 -5.3884 1.00000
28 -4.6606 0.87097
29 -2.1073 -0.00000
30 -0.7376 -0.00000
31 -0.5936 -0.00000
32 -0.3414 -0.00000
33 -0.2352 -0.00000
34 -0.1120 -0.00000
35 -0.0940 -0.00000
36 0.1256 -0.00000
37 0.1559 -0.00000
38 0.2085 -0.00000
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40 0.2858 -0.00000
41 0.3233 -0.00000
42 0.3439 -0.00000
43 0.4175 -0.00000
44 0.4547 -0.00000
45 0.4609 -0.00000
46 0.5084 -0.00000
47 0.5393 -0.00000
48 0.5557 -0.00000
49 0.5680 -0.00000
50 0.5895 -0.00000
51 0.6105 -0.00000
52 0.6416 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8442 1.00000
2 -25.3893 1.00000
3 -23.5526 1.00000
4 -19.3304 1.00000
5 -17.5245 1.00000
6 -17.1450 1.00000
7 -15.3852 1.00000
8 -14.6607 1.00000
9 -13.2703 1.00000
10 -12.2167 1.00000
11 -11.8565 1.00000
12 -11.3733 1.00000
13 -11.3229 1.00000
14 -11.1364 1.00000
15 -10.9315 1.00000
16 -10.3356 1.00000
17 -10.2532 1.00000
18 -10.0751 1.00000
19 -9.1101 1.00000
20 -8.8614 1.00000
21 -8.0281 1.00000
22 -7.7852 1.00000
23 -7.7369 1.00000
24 -7.3053 1.00000
25 -7.1779 1.00000
26 -4.9842 1.00534
27 -4.4580 0.12369
28 -3.1605 -0.00000
29 -2.0336 -0.00000
30 -0.6184 -0.00000
31 -0.4747 -0.00000
32 -0.2703 -0.00000
33 -0.1331 -0.00000
34 -0.0513 -0.00000
35 0.0857 -0.00000
36 0.1943 -0.00000
37 0.2342 -0.00000
38 0.2803 -0.00000
39 0.3028 -0.00000
40 0.3592 -0.00000
41 0.4057 -0.00000
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46 0.5598 -0.00000
47 0.5889 -0.00000
48 0.6004 -0.00000
49 0.6118 -0.00000
50 0.6406 -0.00000
51 0.6679 -0.00000
52 0.6929 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
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-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.182 -4.583 -1.698 -1.558 -1.639 0.664 0.500 0.651
-4.583 2.586 1.189 0.967 1.158 -0.421 -0.255 -0.417
-1.698 1.189 5.109 -0.426 -0.461 -1.625 0.139 0.220
-1.558 0.967 -0.426 2.579 -0.502 0.139 -0.579 0.160
-1.639 1.158 -0.461 -0.502 4.986 0.220 0.161 -1.557
0.664 -0.421 -1.625 0.139 0.220 0.543 -0.037 -0.091
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0.651 -0.417 0.220 0.160 -1.557 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.014 -0.048 0.018 -0.012 -0.018 -0.010
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0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.048 0.256 0.159 0.563 0.132 -0.006 -0.050 -0.003
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-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1063.53759 1798.59566 172.46989 190.56570 -319.70247 -339.48408
Hartree 1713.02659 2188.44843 1035.80935 99.09704 -262.07255 -240.48980
E(xc) -214.44568 -213.26877 -214.39476 0.70709 0.03987 -0.37425
Local -3342.48405 -4525.26226 -1802.32524 -283.13571 580.47622 572.41752
n-local -85.99856 -84.42750 -95.25437 -1.74675 -2.88331 -1.64798
augment 13.15697 12.11525 16.51493 0.25790 0.53698 0.38513
Kinetic 848.93892 820.00436 882.77120 -5.63962 3.51407 9.13983
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3240658 -2.8506837 -3.4648494 0.1056602 -0.0911852 -0.0536308
in kB -0.4438119 -0.3806084 -0.4626086 0.0141072 -0.0121746 -0.0071605
external PRESSURE = -0.4290096 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.965E+02 -.600E+02 -.818E+02 0.973E+02 0.606E+02 0.800E+02 -.805E+00 -.582E+00 0.182E+01 -.127E-02 -.212E-02 -.210E-02
-.470E+02 0.310E+02 0.742E+02 0.454E+02 -.327E+02 -.732E+02 0.164E+01 0.161E+01 -.105E+01 0.106E-02 -.207E-02 -.400E-02
-.122E+03 -.129E+03 0.191E+02 0.123E+03 0.130E+03 -.191E+02 -.699E+00 -.557E+00 0.724E-04 0.580E-03 0.738E-02 -.494E-02
0.680E+02 0.169E+03 -.787E+02 -.722E+02 -.174E+03 0.817E+02 0.414E+01 0.510E+01 -.295E+01 -.207E-02 -.237E-02 -.732E-03
-.461E+02 -.115E+03 0.120E+02 0.470E+02 0.119E+03 -.124E+02 -.947E+00 -.428E+01 0.444E+00 -.472E-02 -.108E-01 0.108E-02
0.112E+03 -.163E+03 -.572E+01 -.115E+03 0.169E+03 0.555E+01 0.311E+01 -.641E+01 0.173E+00 -.202E-02 0.280E-02 0.151E-02
-.171E+02 0.289E+02 0.679E+02 0.175E+02 -.317E+02 -.727E+02 -.358E+00 0.288E+01 0.474E+01 0.542E-03 -.594E-03 -.891E-03
-.476E+02 -.338E+02 0.458E+02 0.509E+02 0.358E+02 -.500E+02 -.329E+01 -.203E+01 0.422E+01 -.486E-03 0.873E-03 -.544E-03
-.206E+02 -.490E+02 -.455E+02 0.205E+02 0.521E+02 0.503E+02 0.433E-01 -.304E+01 -.483E+01 -.120E-03 0.146E-02 -.533E-03
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0.223E+02 0.868E+01 -.730E+02 -.238E+02 -.712E+01 0.782E+02 0.145E+01 -.156E+01 -.520E+01 -.417E-03 -.666E-03 0.830E-03
0.613E+02 0.374E+02 0.254E+02 -.660E+02 -.383E+02 -.284E+02 0.473E+01 0.806E+00 0.300E+01 -.108E-02 -.132E-03 -.201E-03
-.598E+02 0.467E+01 0.685E+00 0.648E+02 -.588E+01 -.629E+00 -.494E+01 0.121E+01 -.582E-01 -.190E-02 -.959E-03 0.166E-03
0.764E+01 -.378E+02 0.530E+02 -.842E+01 0.404E+02 -.576E+02 0.783E+00 -.254E+01 0.462E+01 -.622E-03 -.149E-02 0.822E-03
0.658E+01 -.461E+02 -.455E+02 -.725E+01 0.494E+02 0.496E+02 0.668E+00 -.326E+01 -.414E+01 -.543E-03 -.160E-02 -.603E-03
0.771E+02 -.137E+02 0.108E+02 -.827E+02 0.132E+02 -.118E+02 0.561E+01 0.501E+00 0.994E+00 -.370E-03 0.196E-03 0.531E-04
0.840E+01 -.505E+02 -.596E+02 -.771E+01 0.531E+02 0.645E+02 -.688E+00 -.260E+01 -.493E+01 -.590E-03 0.309E-03 0.375E-03
-.472E+01 -.587E+02 0.461E+02 0.697E+01 0.618E+02 -.502E+02 -.226E+01 -.315E+01 0.406E+01 0.236E-03 0.680E-03 0.182E-03
-.154E+03 0.119E+03 0.508E+02 0.179E+03 -.126E+03 -.703E+02 -.258E+02 0.757E+01 0.196E+02 0.143E-02 0.453E-02 -.414E-03
0.123E+03 0.169E+03 -.145E+02 -.144E+03 -.205E+03 0.179E+02 0.212E+02 0.365E+02 -.342E+01 0.179E-02 0.187E-02 0.376E-02
0.138E+03 0.540E+02 -.818E+01 -.155E+03 -.822E+02 0.573E+01 0.165E+02 0.282E+02 0.245E+01 0.117E-02 -.209E-02 0.664E-03
-----------------------------------------------------------------------------------------------
-.171E+02 -.593E+02 -.192E+02 0.000E+00 -.142E-13 0.400E-13 0.171E+02 0.593E+02 0.192E+02 -.959E-02 -.595E-02 -.595E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74140 10.24043 10.70487 0.001030 0.028380 -0.002502
6.84649 10.93651 9.36777 0.001150 -0.002041 -0.006899
7.55010 12.06953 9.50165 -0.022787 -0.017818 0.018252
5.02096 7.64287 11.25747 0.002156 0.011856 -0.007836
24.52166 10.14615 9.68567 -0.008245 0.019784 0.011273
3.58186 11.95177 10.54198 0.025680 -0.009341 0.000000
6.91549 10.36971 8.42887 -0.002678 0.006061 0.010379
8.17775 12.45950 8.69598 0.011990 0.013267 -0.018319
7.53678 12.65304 10.42713 -0.002952 0.006477 0.000884
5.57945 6.69907 11.31872 -0.005335 -0.005472 -0.005590
4.74358 7.96277 12.27472 0.005514 -0.002329 -0.001317
4.10260 7.48836 10.67055 0.003269 0.003447 0.005133
25.61141 9.88176 9.69816 0.006885 -0.003843 -0.002333
24.36335 10.68360 8.72329 -0.000838 -0.001211 0.000118
24.38667 10.83644 10.55014 0.000526 -0.009638 -0.014219
2.50530 11.85231 10.35062 -0.009406 0.002426 -0.007586
3.72579 12.45642 11.51095 0.001478 -0.004170 0.004697
4.03382 12.56568 9.74556 0.001346 -0.000330 0.002876
5.86252 8.60540 10.61251 -0.007492 -0.033291 0.007995
23.82866 8.98117 9.79481 -0.005217 -0.006542 0.000084
4.13788 10.63360 10.55956 0.003928 0.004327 0.004909
-----------------------------------------------------------------------------------
total drift: -0.018667 -0.023722 0.015983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7471631477 eV
energy without entropy= -111.7284338408 energy(sigma->0) = -111.74092005
d Force = 0.5422680E-04[ 0.147E-04, 0.937E-04] d Energy = 0.1090400E-03-0.548E-04
d Force = 0.5386091E-01[ 0.545E-01, 0.532E-01] d Ewald = 0.5386089E-01 0.195E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3850698E-04 (-0.2128968E-03)
number of electron 53.9999981 magnetization 1.7407861
augmentation part 2.3919714 magnetization 0.1756054
free energy = -0.111747198576E+03 energy without entropy= -0.111728299747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2699613E-04 (-0.5632753E-05)
number of electron 53.9999981 magnetization 1.7407888
augmentation part 2.3921241 magnetization 0.1771196
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0046
0.0046
free energy = -0.111747225572E+03 energy without entropy= -0.111728177597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9382904E-05 (-0.1540564E-06)
number of electron 53.9999981 magnetization 1.7407888
augmentation part 2.3921241 magnetization 0.1771196
free energy = -0.111747216189E+03 energy without entropy= -0.111728154271E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3551 2 -59.1173 3 -59.3866 4 -60.0105 5 -59.2646
6 -60.1012 7 -42.5169 8 -42.5505 9 -42.5525 10 -42.2600
11 -42.3185 12 -42.2264 13 -42.1619 14 -41.4644 15 -41.4836
16 -42.3642 17 -42.3689 18 -42.3547 19 -81.0708 20 -79.6904
21 -81.1049
E-fermi : -4.5606 XC(G=0): -0.2834 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9367 1.00000
2 -25.4804 1.00000
3 -24.4467 1.00000
4 -19.3715 1.00000
5 -17.5535 1.00000
6 -17.1648 1.00000
7 -15.7111 1.00000
8 -14.7325 1.00000
9 -13.3709 1.00000
10 -12.2662 1.00000
11 -11.9221 1.00000
12 -11.4302 1.00000
13 -11.3535 1.00000
14 -11.1731 1.00000
15 -10.9467 1.00000
16 -10.7245 1.00000
17 -10.3868 1.00000
18 -10.3485 1.00000
19 -9.5416 1.00000
20 -9.0524 1.00000
21 -8.2084 1.00000
22 -7.8693 1.00000
23 -7.8242 1.00000
24 -7.3550 1.00000
25 -7.2687 1.00000
26 -6.4499 1.00000
27 -5.3891 1.00000
28 -4.6604 0.86942
29 -2.1075 -0.00000
30 -0.7357 -0.00000
31 -0.5915 -0.00000
32 -0.3389 -0.00000
33 -0.2305 -0.00000
34 -0.1082 -0.00000
35 -0.0920 -0.00000
36 0.1210 -0.00000
37 0.1558 -0.00000
38 0.2078 -0.00000
39 0.2516 -0.00000
40 0.2892 -0.00000
41 0.3179 -0.00000
42 0.3452 -0.00000
43 0.4215 -0.00000
44 0.4544 -0.00000
45 0.4670 -0.00000
46 0.5078 -0.00000
47 0.5384 -0.00000
48 0.5517 -0.00000
49 0.5681 -0.00000
50 0.5862 -0.00000
51 0.6083 -0.00000
52 0.6378 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8452 1.00000
2 -25.3903 1.00000
3 -23.5533 1.00000
4 -19.3293 1.00000
5 -17.5245 1.00000
6 -17.1448 1.00000
7 -15.3852 1.00000
8 -14.6608 1.00000
9 -13.2706 1.00000
10 -12.2172 1.00000
11 -11.8565 1.00000
12 -11.3732 1.00000
13 -11.3229 1.00000
14 -11.1363 1.00000
15 -10.9315 1.00000
16 -10.3353 1.00000
17 -10.2534 1.00000
18 -10.0751 1.00000
19 -9.1108 1.00000
20 -8.8616 1.00000
21 -8.0278 1.00000
22 -7.7851 1.00000
23 -7.7366 1.00000
24 -7.3049 1.00000
25 -7.1780 1.00000
26 -4.9848 1.00530
27 -4.4589 0.12528
28 -3.1604 -0.00000
29 -2.0338 -0.00000
30 -0.6235 -0.00000
31 -0.4789 -0.00000
32 -0.2765 -0.00000
33 -0.1428 -0.00000
34 -0.0578 -0.00000
35 0.0790 -0.00000
36 0.1987 -0.00000
37 0.2250 -0.00000
38 0.2775 -0.00000
39 0.2998 -0.00000
40 0.3681 -0.00000
41 0.3952 -0.00000
42 0.4120 -0.00000
43 0.4781 -0.00000
44 0.4920 -0.00000
45 0.5059 -0.00000
46 0.5560 -0.00000
47 0.5923 -0.00000
48 0.5990 -0.00000
49 0.6097 -0.00000
50 0.6437 -0.00000
51 0.6663 -0.00000
52 0.6982 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.006
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.006 15.167
total augmentation occupancy for first ion, spin component: 1
9.183 -4.583 -1.697 -1.557 -1.640 0.664 0.500 0.651
-4.583 2.586 1.188 0.966 1.159 -0.421 -0.255 -0.417
-1.697 1.188 5.109 -0.426 -0.461 -1.625 0.139 0.221
-1.557 0.966 -0.426 2.578 -0.502 0.139 -0.579 0.160
-1.640 1.159 -0.461 -0.502 4.986 0.220 0.161 -1.557
0.664 -0.421 -1.625 0.139 0.220 0.543 -0.037 -0.091
0.500 -0.255 0.139 -0.579 0.161 -0.037 0.154 -0.044
0.651 -0.417 0.221 0.160 -1.557 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.014 -0.048 0.018 -0.012 -0.018 -0.010
-0.354 0.288 0.068 0.256 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.048 0.256 0.159 0.563 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1063.43298 1798.73762 172.47097 190.55148 -319.76923 -339.55485
Hartree 1712.99853 2188.49554 1035.75966 99.10370 -262.10014 -240.52916
E(xc) -214.44585 -213.26805 -214.39413 0.70706 0.03985 -0.37449
Local -3342.36577 -4525.44402 -1802.23421 -283.11718 580.58239 572.50747
n-local -86.01309 -84.43795 -95.26641 -1.74439 -2.88296 -1.65544
augment 13.16205 12.11830 16.51737 0.25629 0.53661 0.38698
Kinetic 848.97406 820.01464 882.76192 -5.64950 3.51367 9.15487
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3129455 -2.8397880 -3.4406897 0.1074527 -0.0798156 -0.0646430
in kB -0.4423272 -0.3791537 -0.4593829 0.0143465 -0.0106566 -0.0086308
external PRESSURE = -0.4269546 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.966E+02 -.600E+02 -.819E+02 0.974E+02 0.606E+02 0.800E+02 -.794E+00 -.576E+00 0.184E+01 0.161E-02 0.205E-02 0.225E-02
-.470E+02 0.310E+02 0.742E+02 0.454E+02 -.327E+02 -.732E+02 0.163E+01 0.161E+01 -.104E+01 -.361E-02 -.608E-04 0.697E-02
-.122E+03 -.129E+03 0.191E+02 0.123E+03 0.130E+03 -.191E+02 -.698E+00 -.559E+00 -.983E-03 -.520E-03 -.844E-02 0.450E-02
0.681E+02 0.169E+03 -.787E+02 -.722E+02 -.174E+03 0.817E+02 0.414E+01 0.510E+01 -.294E+01 0.253E-02 0.377E-02 0.102E-02
-.461E+02 -.115E+03 0.120E+02 0.470E+02 0.119E+03 -.125E+02 -.946E+00 -.428E+01 0.450E+00 0.818E-02 0.158E-01 0.696E-02
0.112E+03 -.163E+03 -.572E+01 -.115E+03 0.169E+03 0.555E+01 0.311E+01 -.641E+01 0.176E+00 0.161E-02 -.430E-02 -.157E-02
-.171E+02 0.289E+02 0.679E+02 0.175E+02 -.317E+02 -.726E+02 -.359E+00 0.288E+01 0.474E+01 -.816E-03 0.559E-03 0.141E-02
-.476E+02 -.338E+02 0.458E+02 0.509E+02 0.358E+02 -.500E+02 -.329E+01 -.203E+01 0.422E+01 0.141E-03 -.128E-02 0.946E-03
-.206E+02 -.490E+02 -.455E+02 0.205E+02 0.521E+02 0.503E+02 0.439E-01 -.304E+01 -.483E+01 -.556E-04 -.184E-02 0.617E-03
-.262E+02 0.753E+02 -.125E+02 0.291E+02 -.803E+02 0.128E+02 -.289E+01 0.491E+01 -.322E+00 0.377E-03 0.115E-02 0.542E-03
0.223E+02 0.870E+01 -.730E+02 -.237E+02 -.714E+01 0.782E+02 0.145E+01 -.156E+01 -.520E+01 0.434E-03 0.109E-02 -.640E-03
0.613E+02 0.374E+02 0.254E+02 -.660E+02 -.382E+02 -.284E+02 0.473E+01 0.804E+00 0.300E+01 0.877E-03 0.273E-03 -.116E-04
-.598E+02 0.466E+01 0.664E+00 0.648E+02 -.587E+01 -.606E+00 -.494E+01 0.121E+01 -.612E-01 0.243E-02 0.140E-02 0.364E-04
0.765E+01 -.379E+02 0.530E+02 -.844E+01 0.404E+02 -.576E+02 0.784E+00 -.254E+01 0.461E+01 0.134E-02 0.212E-02 -.551E-03
0.657E+01 -.461E+02 -.455E+02 -.724E+01 0.494E+02 0.496E+02 0.667E+00 -.326E+01 -.414E+01 0.356E-03 0.232E-02 0.180E-02
0.771E+02 -.137E+02 0.108E+02 -.827E+02 0.132E+02 -.118E+02 0.561E+01 0.501E+00 0.996E+00 0.834E-03 -.353E-03 0.447E-04
0.842E+01 -.505E+02 -.596E+02 -.773E+01 0.531E+02 0.645E+02 -.687E+00 -.260E+01 -.493E+01 0.658E-03 -.551E-03 -.498E-03
-.473E+01 -.587E+02 0.461E+02 0.699E+01 0.618E+02 -.502E+02 -.226E+01 -.316E+01 0.406E+01 -.239E-03 -.983E-03 -.174E-03
-.154E+03 0.119E+03 0.508E+02 0.179E+03 -.126E+03 -.703E+02 -.258E+02 0.757E+01 0.196E+02 0.679E-03 0.140E-01 -.134E-03
0.123E+03 0.169E+03 -.145E+02 -.144E+03 -.205E+03 0.180E+02 0.212E+02 0.365E+02 -.344E+01 -.211E-03 0.192E-02 -.126E-02
0.138E+03 0.540E+02 -.819E+01 -.155E+03 -.822E+02 0.574E+01 0.165E+02 0.282E+02 0.246E+01 0.210E-02 -.215E-03 -.101E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.593E+02 -.192E+02 -.568E-13 -.284E-13 0.711E-14 0.171E+02 0.593E+02 0.192E+02 0.187E-01 0.284E-01 0.212E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74152 10.24038 10.70493 0.000786 0.025274 -0.007245
6.84660 10.93643 9.36773 0.003771 0.002040 -0.003206
7.54994 12.06975 9.50158 -0.025552 -0.020980 0.014736
5.02094 7.64291 11.25736 -0.000087 0.008732 -0.003722
24.52156 10.14606 9.68536 -0.007230 0.015575 0.013522
3.58206 11.95175 10.54213 0.025836 -0.008235 0.001928
6.91575 10.36958 8.42893 -0.002810 0.004960 0.009289
8.17743 12.45974 8.69582 0.012025 0.013884 -0.018225
7.53647 12.65323 10.42699 -0.003034 0.008039 0.002325
5.57915 6.69886 11.31817 -0.006012 -0.004692 -0.005761
4.74394 7.96250 12.27488 0.005719 -0.002882 -0.002761
4.10227 7.48889 10.67076 0.003405 0.003065 0.004603
25.61134 9.88176 9.69840 0.005869 -0.003118 -0.004256
24.36305 10.68369 8.72308 -0.000179 -0.003781 0.002132
24.38674 10.83623 10.54999 -0.000909 -0.007856 -0.014360
2.50559 11.85233 10.35042 -0.009986 0.002309 -0.007594
3.72567 12.45621 11.51123 0.001455 -0.004198 0.004763
4.03428 12.56581 9.74601 0.001732 0.000019 0.002065
5.86253 8.60533 10.61261 -0.005633 -0.029074 0.007257
23.82861 8.98107 9.79493 -0.003692 -0.002474 -0.001791
4.13808 10.63359 10.55969 0.004528 0.003391 0.006301
-----------------------------------------------------------------------------------
total drift: -0.017201 -0.022110 0.015554
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7472161888 eV
energy without entropy= -111.7281542710 energy(sigma->0) = -111.74086222
d Force = 0.2295764E-04[ 0.212E-04, 0.248E-04] d Energy = 0.5304116E-04-0.301E-04
d Force =-0.3842768E-01[-0.383E-01,-0.385E-01] d Ewald =-0.3842768E-01-0.163E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000053 1 .order -0.000023 -0.000025 -0.000021
(g-gl).g = 0.385E-03 g.g = 0.315E-03 gl.gl = 0.254E-03
g(Force) = 0.315E-03 g(Stress)= 0.000E+00 ortho =-0.345E-04
gamma = 1.51664
trial = 0.09419
opt step = 0.37675 (harmonic = 0.64578) maximal distance =0.00213445
next E = -111.747248 (d E = -0.00008)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1377767E-04 (-0.1862906E-02)
number of electron 53.9999981 magnetization 1.7407419
augmentation part 2.3920645 magnetization 0.1761944
free energy = -0.111747239349E+03 energy without entropy= -0.111728261998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3460825E-04 (-0.5315836E-04)
number of electron 53.9999981 magnetization 1.7407488
augmentation part 2.3922050 magnetization 0.1769311
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0814
0.0814
free energy = -0.111747273958E+03 energy without entropy= -0.111728253357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.8201827E-04 (-0.1410948E-05)
number of electron 53.9999981 magnetization 1.7408651
augmentation part 2.3922253 magnetization 0.1773250
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7385
0.7385 0.7385
free energy = -0.111747191939E+03 energy without entropy= -0.111728135126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4368147E-04 (-0.2136562E-05)
number of electron 53.9999981 magnetization 1.7407707
augmentation part 2.3926393 magnetization 0.1815628
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8635
1.1586 1.1586 0.2733
free energy = -0.111747148258E+03 energy without entropy= -0.111727485829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7774447E-06 (-0.3263985E-05)
number of electron 53.9999981 magnetization 1.7407707
augmentation part 2.3926393 magnetization 0.1815628
free energy = -0.111747149035E+03 energy without entropy= -0.111727639929E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3559 2 -59.1203 3 -59.3870 4 -60.0101 5 -59.2632
6 -60.0981 7 -42.5193 8 -42.5515 9 -42.5554 10 -42.2578
11 -42.3155 12 -42.2272 13 -42.1596 14 -41.4593 15 -41.4869
16 -42.3607 17 -42.3702 18 -42.3543 19 -81.0690 20 -79.6918
21 -81.1072
E-fermi : -4.5615 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 -25.9388 1.00000
2 -25.4824 1.00000
3 -24.4463 1.00000
4 -19.3708 1.00000
5 -17.5534 1.00000
6 -17.1639 1.00000
7 -15.7100 1.00000
8 -14.7337 1.00000
9 -13.3720 1.00000
10 -12.2671 1.00000
11 -11.9229 1.00000
12 -11.4302 1.00000
13 -11.3536 1.00000
14 -11.1729 1.00000
15 -10.9469 1.00000
16 -10.7230 1.00000
17 -10.3871 1.00000
18 -10.3477 1.00000
19 -9.5423 1.00000
20 -9.0532 1.00000
21 -8.2079 1.00000
22 -7.8684 1.00000
23 -7.8238 1.00000
24 -7.3542 1.00000
25 -7.2690 1.00000
26 -6.4493 1.00000
27 -5.3901 1.00000
28 -4.6604 0.86711
29 -2.1091 -0.00000
30 -0.7346 -0.00000
31 -0.5896 -0.00000
32 -0.3365 -0.00000
33 -0.2264 -0.00000
34 -0.1028 -0.00000
35 -0.0905 -0.00000
36 0.1216 -0.00000
37 0.1596 -0.00000
38 0.2111 -0.00000
39 0.2562 -0.00000
40 0.2922 -0.00000
41 0.3262 -0.00000
42 0.3518 -0.00000
43 0.4234 -0.00000
44 0.4664 -0.00000
45 0.4745 -0.00000
46 0.5115 -0.00000
47 0.5488 -0.00000
48 0.5619 -0.00000
49 0.5825 -0.00000
50 0.5916 -0.00000
51 0.6100 -0.00000
52 0.6400 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8473 1.00000
2 -25.3923 1.00000
3 -23.5533 1.00000
4 -19.3285 1.00000
5 -17.5242 1.00000
6 -17.1438 1.00000
7 -15.3842 1.00000
8 -14.6621 1.00000
9 -13.2717 1.00000
10 -12.2181 1.00000
11 -11.8573 1.00000
12 -11.3730 1.00000
13 -11.3232 1.00000
14 -11.1360 1.00000
15 -10.9316 1.00000
16 -10.3357 1.00000
17 -10.2526 1.00000
18 -10.0737 1.00000
19 -9.1113 1.00000
20 -8.8627 1.00000
21 -8.0267 1.00000
22 -7.7844 1.00000
23 -7.7365 1.00000
24 -7.3042 1.00000
25 -7.1781 1.00000
26 -4.9854 1.00533
27 -4.4606 0.12756
28 -3.1612 -0.00000
29 -2.0354 -0.00000
30 -0.6232 -0.00000
31 -0.4782 -0.00000
32 -0.2757 -0.00000
33 -0.1403 -0.00000
34 -0.0558 -0.00000
35 0.0786 -0.00000
36 0.1950 -0.00000
37 0.2224 -0.00000
38 0.2762 -0.00000
39 0.2972 -0.00000
40 0.3628 -0.00000
41 0.3948 -0.00000
42 0.4075 -0.00000
43 0.4779 -0.00000
44 0.4936 -0.00000
45 0.5097 -0.00000
46 0.5533 -0.00000
47 0.5839 -0.00000
48 0.5917 -0.00000
49 0.6057 -0.00000
50 0.6414 -0.00000
51 0.6629 -0.00000
52 0.6936 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.004 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.004 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.008
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.006
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.006 15.167
total augmentation occupancy for first ion, spin component: 1
9.183 -4.584 -1.696 -1.556 -1.644 0.664 0.500 0.653
-4.584 2.586 1.188 0.965 1.161 -0.421 -0.255 -0.418
-1.696 1.188 5.108 -0.426 -0.462 -1.625 0.139 0.221
-1.556 0.965 -0.426 2.577 -0.502 0.139 -0.579 0.160
-1.644 1.161 -0.462 -0.502 4.988 0.221 0.161 -1.558
0.664 -0.421 -1.625 0.139 0.221 0.543 -0.037 -0.091
0.500 -0.255 0.139 -0.579 0.161 -0.037 0.154 -0.044
0.653 -0.418 0.221 0.160 -1.558 -0.091 -0.044 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.014 -0.047 0.018 -0.012 -0.018 -0.010
-0.354 0.287 0.068 0.255 0.053 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.047 0.255 0.159 0.562 0.132 -0.006 -0.050 -0.003
0.018 0.053 0.054 0.132 0.140 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.015 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1063.11890 1799.16260 172.47434 190.50838 -319.96930 -339.76702
Hartree 1712.84307 2188.69974 1035.70535 99.13136 -262.21002 -240.60545
E(xc) -214.44660 -213.26735 -214.39368 0.70695 0.03820 -0.37290
Local -3341.93178 -4526.05154 -1802.12555 -283.09758 580.95107 572.66818
n-local -86.03101 -84.45202 -95.28271 -1.74272 -2.86448 -1.69342
augment 13.17012 12.12151 16.52081 0.25450 0.52814 0.40494
Kinetic 849.03382 820.00573 882.74812 -5.65625 3.44793 9.29424
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2993182 -2.8371807 -3.4091598 0.1046228 -0.0784607 -0.0714231
in kB -0.4405077 -0.3788055 -0.4551732 0.0139687 -0.0104757 -0.0095360
external PRESSURE = -0.4248288 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.967E+02 -.600E+02 -.819E+02 0.975E+02 0.606E+02 0.800E+02 -.768E+00 -.566E+00 0.186E+01 0.624E-02 -.153E-03 0.710E-02
-.471E+02 0.311E+02 0.742E+02 0.455E+02 -.327E+02 -.732E+02 0.163E+01 0.162E+01 -.103E+01 -.113E-01 -.989E-05 0.216E-01
-.122E+03 -.129E+03 0.191E+02 0.123E+03 0.130E+03 -.191E+02 -.698E+00 -.569E+00 -.552E-02 0.356E-02 -.219E-01 0.167E-01
0.681E+02 0.169E+03 -.787E+02 -.723E+02 -.175E+03 0.817E+02 0.414E+01 0.510E+01 -.294E+01 0.139E-01 0.154E-01 0.123E-02
-.460E+02 -.115E+03 0.123E+02 0.470E+02 0.119E+03 -.128E+02 -.945E+00 -.427E+01 0.479E+00 0.321E-01 0.550E-01 0.281E-02
0.112E+03 -.163E+03 -.574E+01 -.115E+03 0.169E+03 0.557E+01 0.311E+01 -.641E+01 0.179E+00 -.264E-02 -.125E-01 -.965E-02
-.172E+02 0.289E+02 0.679E+02 0.175E+02 -.318E+02 -.726E+02 -.361E+00 0.288E+01 0.474E+01 -.296E-02 0.618E-03 0.279E-02
-.476E+02 -.338E+02 0.458E+02 0.509E+02 0.358E+02 -.500E+02 -.329E+01 -.203E+01 0.423E+01 0.120E-02 -.409E-02 0.345E-02
-.205E+02 -.491E+02 -.455E+02 0.205E+02 0.521E+02 0.503E+02 0.457E-01 -.305E+01 -.484E+01 0.664E-03 -.597E-02 0.225E-02
-.261E+02 0.754E+02 -.124E+02 0.290E+02 -.803E+02 0.127E+02 -.288E+01 0.491E+01 -.316E+00 0.172E-02 0.474E-02 0.241E-02
0.222E+02 0.874E+01 -.730E+02 -.237E+02 -.720E+01 0.782E+02 0.144E+01 -.155E+01 -.520E+01 0.194E-02 0.351E-02 -.260E-02
0.614E+02 0.374E+02 0.254E+02 -.661E+02 -.381E+02 -.284E+02 0.473E+01 0.797E+00 0.299E+01 0.384E-02 0.744E-03 -.219E-03
-.598E+02 0.464E+01 0.603E+00 0.647E+02 -.586E+01 -.540E+00 -.494E+01 0.121E+01 -.698E-01 0.792E-02 0.550E-02 -.401E-03
0.768E+01 -.379E+02 0.530E+02 -.847E+01 0.404E+02 -.576E+02 0.787E+00 -.254E+01 0.461E+01 0.473E-02 0.654E-02 -.142E-02
0.654E+01 -.461E+02 -.455E+02 -.721E+01 0.493E+02 0.496E+02 0.663E+00 -.325E+01 -.414E+01 0.267E-02 0.857E-02 0.484E-02
0.771E+02 -.137E+02 0.109E+02 -.827E+02 0.132E+02 -.119E+02 0.561E+01 0.500E+00 0.100E+01 0.442E-02 -.937E-03 -.205E-04
0.847E+01 -.505E+02 -.596E+02 -.779E+01 0.531E+02 0.645E+02 -.682E+00 -.260E+01 -.493E+01 0.794E-03 -.211E-02 -.393E-02
-.477E+01 -.587E+02 0.461E+02 0.703E+01 0.619E+02 -.501E+02 -.226E+01 -.316E+01 0.405E+01 -.340E-02 -.432E-02 -.195E-03
-.154E+03 0.119E+03 0.507E+02 0.180E+03 -.126E+03 -.703E+02 -.259E+02 0.755E+01 0.196E+02 0.374E-02 0.507E-01 -.133E-01
0.123E+03 0.169E+03 -.147E+02 -.144E+03 -.205E+03 0.182E+02 0.212E+02 0.365E+02 -.348E+01 0.415E-02 0.160E-01 -.132E-01
0.138E+03 0.540E+02 -.820E+01 -.155E+03 -.822E+02 0.576E+01 0.165E+02 0.282E+02 0.247E+01 -.175E-01 0.960E-02 -.162E-01
-----------------------------------------------------------------------------------------------
-.172E+02 -.594E+02 -.193E+02 0.000E+00 -.142E-12 0.799E-14 0.172E+02 0.593E+02 0.193E+02 0.558E-01 0.125E+00 0.409E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74188 10.24022 10.70508 0.002308 0.022695 -0.016043
6.84693 10.93622 9.36760 0.010495 0.016741 0.006832
7.54946 12.07041 9.50138 -0.035210 -0.039154 0.005108
5.02086 7.64302 11.25702 -0.006964 0.000310 0.008743
24.52126 10.14581 9.68443 -0.007059 0.009125 0.015653
3.58268 11.95168 10.54259 0.025800 -0.007412 0.004788
6.91652 10.36918 8.42909 -0.002864 0.003776 0.007304
8.17648 12.46044 8.69533 0.012949 0.015952 -0.018442
7.53554 12.65382 10.42657 -0.003552 0.012275 0.006865
5.57824 6.69821 11.31652 -0.008880 -0.001668 -0.006921
4.74500 7.96168 12.27538 0.006722 -0.004758 -0.007567
4.10129 7.49049 10.67139 0.003919 0.002812 0.003595
25.61115 9.88176 9.69909 0.004397 -0.001648 -0.007424
24.36215 10.68398 8.72247 0.000592 -0.007046 0.005505
24.38694 10.83561 10.54954 -0.003514 -0.006970 -0.015277
2.50644 11.85236 10.34983 -0.012930 0.002111 -0.008345
3.72530 12.45558 11.51208 0.001865 -0.003445 0.006811
4.03564 12.56617 9.74736 0.003659 0.001807 -0.000891
5.86258 8.60512 10.61289 0.002533 -0.021740 0.004241
23.82848 8.98076 9.79528 -0.001213 0.005581 -0.004122
4.13869 10.63359 10.56006 0.006947 0.000657 0.009587
-----------------------------------------------------------------------------------
total drift: -0.012508 -0.023717 0.015652
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7471490354 eV
energy without entropy= -111.7276399290 energy(sigma->0) = -111.74064600
d Force = 0.5363891E-04[ 0.438E-04, 0.635E-04] d Energy =-0.6715346E-04 0.121E-03
d Force =-0.1142807E+00[-0.114E+00,-0.115E+00] d Ewald =-0.1142806E+00-0.300E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7697729E-05 (-0.7377968E-02)
number of electron 53.9999981 magnetization 1.7415949
augmentation part 2.3908370 magnetization 0.1617414
free energy = -0.111747155956E+03 energy without entropy= -0.111730061817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8632133E-04 (-0.2259612E-03)
number of electron 53.9999980 magnetization 1.7409097
augmentation part 2.3952852 magnetization 0.2064402
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2652
0.2652
free energy = -0.111747069634E+03 energy without entropy= -0.111724046233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5434523E-04 (-0.5244290E-04)
number of electron 53.9999981 magnetization 1.7406451
augmentation part 2.3933000 magnetization 0.1879462
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3737
0.3737 0.3737
free energy = -0.111747015289E+03 energy without entropy= -0.111726645042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1360839E-03 (-0.2118985E-04)
number of electron 53.9999981 magnetization 1.7407114
augmentation part 2.3918349 magnetization 0.1706226
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2709
0.3854 0.3854 0.0420
free energy = -0.111747151373E+03 energy without entropy= -0.111728854902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2966996E-05 (-0.1217917E-05)
number of electron 53.9999981 magnetization 1.7407114
augmentation part 2.3918349 magnetization 0.1706226
free energy = -0.111747154340E+03 energy without entropy= -0.111728396879E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3560 2 -59.1192 3 -59.3875 4 -60.0099 5 -59.2647
6 -60.1005 7 -42.5219 8 -42.5526 9 -42.5611 10 -42.2536
11 -42.3090 12 -42.2253 13 -42.1575 14 -41.4514 15 -41.4938
16 -42.3617 17 -42.3713 18 -42.3565 19 -81.0738 20 -79.6881
21 -81.1085
E-fermi : -4.5599 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 -25.9442 1.00000
2 -25.4878 1.00000
3 -24.4431 1.00000
4 -19.3677 1.00000
5 -17.5546 1.00000
6 -17.1638 1.00000
7 -15.7093 1.00000
8 -14.7350 1.00000
9 -13.3747 1.00000
10 -12.2706 1.00000
11 -11.9238 1.00000
12 -11.4314 1.00000
13 -11.3552 1.00000
14 -11.1738 1.00000
15 -10.9484 1.00000
16 -10.7212 1.00000
17 -10.3868 1.00000
18 -10.3467 1.00000
19 -9.5404 1.00000
20 -9.0549 1.00000
21 -8.2078 1.00000
22 -7.8683 1.00000
23 -7.8230 1.00000
24 -7.3531 1.00000
25 -7.2697 1.00000
26 -6.4480 1.00000
27 -5.3886 1.00000
28 -4.6602 0.87099
29 -2.1114 -0.00000
30 -0.7344 -0.00000
31 -0.5876 -0.00000
32 -0.3341 -0.00000
33 -0.2264 -0.00000
34 -0.1022 -0.00000
35 -0.0860 -0.00000
36 0.1241 -0.00000
37 0.1633 -0.00000
38 0.2150 -0.00000
39 0.2605 -0.00000
40 0.2940 -0.00000
41 0.3273 -0.00000
42 0.3576 -0.00000
43 0.4270 -0.00000
44 0.4670 -0.00000
45 0.4788 -0.00000
46 0.5147 -0.00000
47 0.5525 -0.00000
48 0.5670 -0.00000
49 0.5824 -0.00000
50 0.5927 -0.00000
51 0.6103 -0.00000
52 0.6425 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8528 1.00000
2 -25.3977 1.00000
3 -23.5499 1.00000
4 -19.3255 1.00000
5 -17.5254 1.00000
6 -17.1438 1.00000
7 -15.3834 1.00000
8 -14.6633 1.00000
9 -13.2746 1.00000
10 -12.2216 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.733 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.007
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0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
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total augmentation occupancy for first ion, spin component: 1
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-1.696 1.188 5.109 -0.425 -0.463 -1.625 0.139 0.221
-1.556 0.966 -0.425 2.580 -0.501 0.139 -0.579 0.160
-1.651 1.166 -0.463 -0.501 4.993 0.221 0.161 -1.559
0.663 -0.421 -1.625 0.139 0.221 0.544 -0.037 -0.091
0.499 -0.255 0.139 -0.579 0.161 -0.037 0.154 -0.044
0.655 -0.420 0.221 0.160 -1.559 -0.091 -0.044 0.513
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.257 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.160 0.564 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.133 0.141 -0.004 -0.000 -0.043
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1062.48975 1800.00851 172.48164 190.42028 -320.36845 -340.19063
Hartree 1712.29182 2189.40638 1035.91862 99.15698 -262.50703 -240.68413
E(xc) -214.44903 -213.26658 -214.39591 0.70626 0.03392 -0.37043
Local -3340.76698 -4527.57725 -1802.43408 -283.09898 581.79979 572.77469
n-local -86.00106 -84.43217 -95.25843 -1.75733 -2.80370 -1.78534
augment 13.16436 12.11461 16.51739 0.26028 0.50719 0.45094
Kinetic 849.01331 819.91375 882.77208 -5.59079 3.29483 9.67809
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3136877 -2.8886020 -3.4545496 0.0967095 -0.0434493 -0.1268077
in kB -0.4424263 -0.3856711 -0.4612334 0.0129121 -0.0058011 -0.0169307
external PRESSURE = -0.4297769 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.969E+02 -.599E+02 -.818E+02 0.977E+02 0.605E+02 0.800E+02 -.764E+00 -.596E+00 0.181E+01 -.622E-03 0.473E-03 -.572E-02
-.473E+02 0.311E+02 0.742E+02 0.457E+02 -.327E+02 -.732E+02 0.163E+01 0.163E+01 -.103E+01 -.103E-02 0.849E-02 -.164E-02
-.122E+03 -.129E+03 0.192E+02 0.123E+03 0.130E+03 -.192E+02 -.703E+00 -.586E+00 -.156E-01 0.147E-01 -.141E-01 0.602E-02
0.683E+02 0.170E+03 -.787E+02 -.725E+02 -.175E+03 0.816E+02 0.415E+01 0.510E+01 -.292E+01 0.242E-03 -.803E-02 0.775E-02
-.460E+02 -.115E+03 0.127E+02 0.469E+02 0.119E+03 -.133E+02 -.943E+00 -.427E+01 0.531E+00 0.124E-02 -.951E-03 0.353E-01
0.112E+03 -.163E+03 -.577E+01 -.115E+03 0.169E+03 0.561E+01 0.311E+01 -.641E+01 0.180E+00 -.220E-01 0.249E-02 -.146E-01
-.172E+02 0.289E+02 0.679E+02 0.176E+02 -.318E+02 -.726E+02 -.366E+00 0.289E+01 0.474E+01 -.215E-02 0.742E-03 -.166E-02
-.475E+02 -.338E+02 0.458E+02 0.508E+02 0.359E+02 -.501E+02 -.328E+01 -.203E+01 0.423E+01 0.390E-02 -.277E-02 0.130E-02
-.205E+02 -.491E+02 -.455E+02 0.204E+02 0.522E+02 0.503E+02 0.503E-01 -.305E+01 -.484E+01 0.378E-02 -.208E-02 0.181E-02
-.260E+02 0.754E+02 -.122E+02 0.289E+02 -.803E+02 0.125E+02 -.287E+01 0.492E+01 -.303E+00 0.166E-02 0.858E-03 0.378E-02
0.221E+02 0.884E+01 -.731E+02 -.235E+02 -.731E+01 0.782E+02 0.143E+01 -.154E+01 -.520E+01 -.151E-02 0.268E-03 -.351E-03
0.615E+02 0.372E+02 0.253E+02 -.662E+02 -.380E+02 -.283E+02 0.474E+01 0.781E+00 0.298E+01 0.648E-03 -.329E-02 -.111E-02
-.598E+02 0.462E+01 0.483E+00 0.647E+02 -.583E+01 -.406E+00 -.494E+01 0.120E+01 -.859E-01 -.211E-02 0.118E-02 0.218E-03
0.774E+01 -.379E+02 0.529E+02 -.853E+01 0.404E+02 -.575E+02 0.793E+00 -.255E+01 0.461E+01 0.454E-02 -.993E-03 0.637E-02
0.650E+01 -.461E+02 -.455E+02 -.716E+01 0.493E+02 0.497E+02 0.657E+00 -.325E+01 -.414E+01 -.127E-02 -.205E-03 0.274E-02
0.771E+02 -.137E+02 0.110E+02 -.827E+02 0.132E+02 -.120E+02 0.561E+01 0.499E+00 0.101E+01 -.152E-02 0.619E-03 -.660E-03
0.858E+01 -.504E+02 -.597E+02 -.791E+01 0.530E+02 0.646E+02 -.672E+00 -.259E+01 -.494E+01 -.276E-02 0.225E-02 -.259E-02
-.485E+01 -.588E+02 0.460E+02 0.713E+01 0.620E+02 -.500E+02 -.227E+01 -.317E+01 0.405E+01 -.636E-02 -.584E-03 -.383E-02
-.154E+03 0.119E+03 0.507E+02 0.180E+03 -.126E+03 -.703E+02 -.259E+02 0.752E+01 0.196E+02 -.119E-02 0.125E-01 -.278E-01
0.123E+03 0.169E+03 -.149E+02 -.144E+03 -.205E+03 0.185E+02 0.211E+02 0.365E+02 -.358E+01 0.464E-02 0.188E-01 -.105E-01
0.138E+03 0.539E+02 -.823E+01 -.155E+03 -.821E+02 0.581E+01 0.165E+02 0.282E+02 0.245E+01 -.566E-01 0.684E-02 -.326E-01
-----------------------------------------------------------------------------------------------
-.171E+02 -.592E+02 -.191E+02 0.853E-13 -.711E-13 -.346E-13 0.171E+02 0.592E+02 0.191E+02 -.638E-01 0.225E-01 -.377E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74259 10.23990 10.70539 0.021792 0.025537 -0.008612
6.84759 10.93579 9.36734 0.019309 0.041564 0.020744
7.54850 12.07172 9.50098 -0.052903 -0.077175 -0.013657
5.02070 7.64323 11.25633 -0.017145 -0.014741 0.032847
24.52066 10.14530 9.68256 -0.004365 0.014132 0.005060
3.58391 11.95154 10.54350 0.025417 -0.009392 0.008951
6.91807 10.36837 8.42942 -0.000872 0.002787 0.000405
8.17458 12.46186 8.69437 0.015939 0.019425 -0.017252
7.53368 12.65500 10.42574 -0.003963 0.019973 0.016918
5.57643 6.69692 11.31322 -0.014402 0.006081 -0.008760
4.74713 7.96005 12.27637 0.010367 -0.007816 -0.017800
4.09934 7.49370 10.67264 0.006526 0.001843 0.002662
25.61076 9.88176 9.70048 0.001053 -0.001397 -0.009779
24.36034 10.68456 8.72123 0.003093 -0.012940 0.014305
24.38734 10.83436 10.54864 -0.005474 -0.006025 -0.013255
2.50816 11.85243 10.34865 -0.015721 0.002197 -0.009444
3.72455 12.45431 11.51379 0.002819 -0.002232 0.008736
4.03838 12.56690 9.75007 0.005627 0.004534 -0.004983
5.86267 8.60471 10.61345 0.010844 -0.010726 -0.008095
23.82823 8.98013 9.79600 -0.002670 0.002697 -0.003471
4.13990 10.63358 10.56081 -0.005271 0.001674 0.004480
-----------------------------------------------------------------------------------
total drift: -0.016255 -0.028853 0.011459
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7471543400 eV
energy without entropy= -111.7283968787 energy(sigma->0) = -111.74090185
d Force = 0.5048330E-04[ 0.133E-04, 0.876E-04] d Energy = 0.5304597E-05 0.452E-04
d Force =-0.2240527E+00[-0.221E+00,-0.227E+00] d Ewald =-0.2240523E+00-0.398E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1730059E-03 (-0.3550395E-03)
number of electron 53.9999981 magnetization 1.7409929
augmentation part 2.3920867 magnetization 0.1735340
free energy = -0.111746978367E+03 energy without entropy= -0.111728294483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3354119E-03 (-0.1039895E-03)
number of electron 53.9999981 magnetization 1.7411188
augmentation part 2.3931555 magnetization 0.1863457
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0937
0.0937
free energy = -0.111747313779E+03 energy without entropy= -0.111727047229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4277289E-03 (-0.5737301E-05)
number of electron 53.9999980 magnetization 1.7411959
augmentation part 2.3934892 magnetization 0.1902597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3027
0.4582 0.1472
free energy = -0.111746886050E+03 energy without entropy= -0.111726082520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.4842645E-03 (-0.2604692E-04)
number of electron 53.9999980 magnetization 1.7419089
augmentation part 2.3939449 magnetization 0.1969321
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
1.5265 1.5265 0.3948
free energy = -0.111746401786E+03 energy without entropy= -0.111724976156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5613106E-03 (-0.1319504E-03)
number of electron 53.9999980 magnetization 1.7407871
augmentation part 2.3977334 magnetization 0.2410716
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
1.9657 1.9657 0.3714 0.3714
free energy = -0.111746963096E+03 energy without entropy= -0.111720503001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1154505E-02 (-0.6900535E-04)
number of electron 53.9999981 magnetization 1.7406684
augmentation part 2.3929162 magnetization 0.1838464
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
1.8737 1.8737 0.8599 0.3858 0.3858
free energy = -0.111745808592E+03 energy without entropy= -0.111725845277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 7) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1289614E-02 (-0.1777332E-04)
number of electron 53.9999981 magnetization 1.7407824
augmentation part 2.3919864 magnetization 0.1725382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
1.8300 1.8300 1.8125 0.3892 0.3892 0.6639
free energy = -0.111747098206E+03 energy without entropy= -0.111728562981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1763656E-03 (-0.1012604E-04)
number of electron 53.9999981 magnetization 1.7407648
augmentation part 2.3924164 magnetization 0.1773607
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2022
1.9819 1.9819 2.1969 0.3883 0.3883 0.7728 0.7051
free energy = -0.111747274571E+03 energy without entropy= -0.111728116670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5113986E-05 (-0.7201945E-05)
number of electron 53.9999981 magnetization 1.7407648
augmentation part 2.3924164 magnetization 0.1773607
free energy = -0.111747279685E+03 energy without entropy= -0.111728166140E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3557 2 -59.1188 3 -59.3873 4 -60.0088 5 -59.2665
6 -60.1016 7 -42.5200 8 -42.5499 9 -42.5593 10 -42.2529
11 -42.3086 12 -42.2219 13 -42.1575 14 -41.4360 15 -41.5146
16 -42.3665 17 -42.3694 18 -42.3586 19 -81.0721 20 -79.6896
21 -81.1088
E-fermi : -4.5601 XC(G=0): -0.2798 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9441 1.00000
2 -25.4878 1.00000
3 -24.4439 1.00000
4 -19.3689 1.00000
5 -17.5545 1.00000
6 -17.1636 1.00000
7 -15.7109 1.00000
8 -14.7335 1.00000
9 -13.3747 1.00000
10 -12.2705 1.00000
11 -11.9236 1.00000
12 -11.4317 1.00000
13 -11.3554 1.00000
14 -11.1738 1.00000
15 -10.9484 1.00000
16 -10.7215 1.00000
17 -10.3873 1.00000
18 -10.3486 1.00000
19 -9.5407 1.00000
20 -9.0540 1.00000
21 -8.2072 1.00000
22 -7.8678 1.00000
23 -7.8231 1.00000
24 -7.3532 1.00000
25 -7.2698 1.00000
26 -6.4490 1.00000
27 -5.3900 1.00000
28 -4.6598 0.86944
29 -2.1100 -0.00000
30 -0.7345 -0.00000
31 -0.5864 -0.00000
32 -0.3326 -0.00000
33 -0.2287 -0.00000
34 -0.1036 -0.00000
35 -0.0821 -0.00000
36 0.1304 -0.00000
37 0.1705 -0.00000
38 0.2232 -0.00000
39 0.2676 -0.00000
40 0.2987 -0.00000
41 0.3333 -0.00000
42 0.3593 -0.00000
43 0.4343 -0.00000
44 0.4703 -0.00000
45 0.4800 -0.00000
46 0.5254 -0.00000
47 0.5607 -0.00000
48 0.5733 -0.00000
49 0.5859 -0.00000
50 0.6013 -0.00000
51 0.6191 -0.00000
52 0.6514 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8528 1.00000
2 -25.3977 1.00000
3 -23.5503 1.00000
4 -19.3266 1.00000
5 -17.5254 1.00000
6 -17.1436 1.00000
7 -15.3850 1.00000
8 -14.6619 1.00000
9 -13.2747 1.00000
10 -12.2216 1.00000
11 -11.8579 1.00000
12 -11.3741 1.00000
13 -11.3253 1.00000
14 -11.1366 1.00000
15 -10.9331 1.00000
16 -10.3359 1.00000
17 -10.2541 1.00000
18 -10.0715 1.00000
19 -9.1101 1.00000
20 -8.8636 1.00000
21 -8.0252 1.00000
22 -7.7838 1.00000
23 -7.7361 1.00000
24 -7.3034 1.00000
25 -7.1789 1.00000
26 -4.9854 1.00520
27 -4.4584 0.12537
28 -3.1602 -0.00000
29 -2.0360 -0.00000
30 -0.6223 -0.00000
31 -0.4723 -0.00000
32 -0.2774 -0.00000
33 -0.1373 -0.00000
34 -0.0580 -0.00000
35 0.0777 -0.00000
36 0.1822 -0.00000
37 0.2160 -0.00000
38 0.2734 -0.00000
39 0.2888 -0.00000
40 0.3469 -0.00000
41 0.3938 -0.00000
42 0.4059 -0.00000
43 0.4737 -0.00000
44 0.4813 -0.00000
45 0.4971 -0.00000
46 0.5399 -0.00000
47 0.5709 -0.00000
48 0.5813 -0.00000
49 0.5913 -0.00000
50 0.6213 -0.00000
51 0.6481 -0.00000
52 0.6827 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.186 -4.586 -1.694 -1.555 -1.652 0.663 0.499 0.656
-4.586 2.587 1.187 0.965 1.167 -0.420 -0.255 -0.420
-1.694 1.187 5.107 -0.426 -0.463 -1.624 0.139 0.221
-1.555 0.965 -0.426 2.578 -0.501 0.139 -0.579 0.160
-1.652 1.167 -0.463 -0.501 4.992 0.221 0.161 -1.559
0.663 -0.420 -1.624 0.139 0.221 0.543 -0.037 -0.091
0.499 -0.255 0.139 -0.579 0.161 -0.037 0.154 -0.044
0.656 -0.420 0.221 0.160 -1.559 -0.091 -0.044 0.513
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.014 -0.048 0.018 -0.012 -0.018 -0.010
-0.354 0.288 0.068 0.256 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.048 0.256 0.159 0.562 0.132 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.132 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1062.35778 1800.21534 172.47070 190.43973 -320.44343 -340.28599
Hartree 1712.27905 2189.44872 1035.86966 99.17517 -262.53818 -240.72161
E(xc) -214.44854 -213.26651 -214.39567 0.70634 0.03125 -0.36578
Local -3340.64893 -4527.79993 -1802.34353 -283.12516 581.92144 572.87364
n-local -86.01715 -84.44454 -95.26872 -1.75226 -2.79491 -1.80502
augment 13.16976 12.11592 16.51776 0.25881 0.49971 0.46581
Kinetic 849.06326 819.91732 882.76351 -5.60221 3.23422 9.76459
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3006095 -2.8695240 -3.4421471 0.1004190 -0.0898998 -0.0743649
in kB -0.4406801 -0.3831239 -0.4595775 0.0134074 -0.0120030 -0.0099288
external PRESSURE = -0.4277938 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.969E+02 -.599E+02 -.818E+02 0.977E+02 0.605E+02 0.800E+02 -.756E+00 -.591E+00 0.183E+01 0.469E-03 0.280E-02 0.271E-02
-.473E+02 0.312E+02 0.742E+02 0.457E+02 -.328E+02 -.732E+02 0.163E+01 0.163E+01 -.103E+01 -.319E-02 -.788E-03 0.554E-02
-.122E+03 -.129E+03 0.192E+02 0.123E+03 0.130E+03 -.192E+02 -.702E+00 -.579E+00 -.165E-01 -.579E-02 -.334E-02 0.177E-02
0.683E+02 0.170E+03 -.787E+02 -.725E+02 -.175E+03 0.816E+02 0.415E+01 0.510E+01 -.292E+01 0.187E-02 0.585E-02 -.129E-02
-.459E+02 -.115E+03 0.129E+02 0.469E+02 0.119E+03 -.134E+02 -.940E+00 -.426E+01 0.563E+00 0.541E-02 0.127E-01 0.192E-02
0.112E+03 -.163E+03 -.579E+01 -.115E+03 0.169E+03 0.562E+01 0.311E+01 -.641E+01 0.176E+00 0.557E-02 -.328E-02 0.180E-02
-.172E+02 0.289E+02 0.679E+02 0.176E+02 -.318E+02 -.726E+02 -.367E+00 0.289E+01 0.474E+01 -.433E-03 0.445E-03 0.151E-02
-.475E+02 -.338E+02 0.458E+02 0.508E+02 0.359E+02 -.501E+02 -.328E+01 -.203E+01 0.423E+01 -.996E-03 -.473E-03 0.521E-03
-.205E+02 -.491E+02 -.455E+02 0.204E+02 0.522E+02 0.503E+02 0.510E-01 -.305E+01 -.484E+01 -.115E-02 -.101E-02 0.103E-04
-.260E+02 0.754E+02 -.122E+02 0.288E+02 -.804E+02 0.125E+02 -.287E+01 0.492E+01 -.299E+00 0.164E-03 0.108E-02 -.173E-03
0.221E+02 0.886E+01 -.731E+02 -.235E+02 -.733E+01 0.783E+02 0.142E+01 -.154E+01 -.520E+01 0.497E-03 0.127E-02 -.703E-03
0.615E+02 0.372E+02 0.253E+02 -.662E+02 -.380E+02 -.282E+02 0.474E+01 0.777E+00 0.298E+01 0.763E-03 0.978E-03 -.176E-05
-.598E+02 0.462E+01 0.459E+00 0.647E+02 -.582E+01 -.380E+00 -.494E+01 0.120E+01 -.894E-01 0.269E-02 0.989E-03 0.343E-03
0.775E+01 -.379E+02 0.529E+02 -.855E+01 0.404E+02 -.575E+02 0.795E+00 -.255E+01 0.461E+01 0.299E-03 0.218E-02 -.148E-02
0.648E+01 -.461E+02 -.456E+02 -.715E+01 0.493E+02 0.497E+02 0.655E+00 -.325E+01 -.414E+01 0.468E-03 0.218E-02 0.151E-02
0.771E+02 -.137E+02 0.110E+02 -.827E+02 0.132E+02 -.121E+02 0.561E+01 0.499E+00 0.102E+01 0.127E-02 -.328E-03 0.329E-03
0.860E+01 -.504E+02 -.597E+02 -.793E+01 0.530E+02 0.646E+02 -.670E+00 -.259E+01 -.494E+01 0.110E-02 -.100E-02 -.449E-03
-.486E+01 -.588E+02 0.459E+02 0.714E+01 0.620E+02 -.500E+02 -.227E+01 -.317E+01 0.405E+01 0.673E-03 -.952E-03 0.764E-03
-.154E+03 0.119E+03 0.507E+02 0.180E+03 -.126E+03 -.703E+02 -.259E+02 0.753E+01 0.196E+02 -.459E-03 0.904E-02 0.434E-02
0.122E+03 0.169E+03 -.150E+02 -.144E+03 -.205E+03 0.186E+02 0.211E+02 0.365E+02 -.360E+01 -.175E-02 -.364E-02 0.282E-02
0.138E+03 0.539E+02 -.827E+01 -.155E+03 -.821E+02 0.583E+01 0.165E+02 0.282E+02 0.245E+01 0.121E-01 0.167E-02 0.625E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.592E+02 -.191E+02 0.000E+00 -.142E-13 0.266E-14 0.171E+02 0.592E+02 0.191E+02 0.196E-01 0.264E-01 0.281E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74280 10.23990 10.70544 0.022870 0.018468 -0.011959
6.84779 10.93581 9.36735 0.011735 0.032191 0.019960
7.54815 12.07179 9.50085 -0.039454 -0.064207 -0.012775
5.02063 7.64324 11.25627 -0.017101 -0.017965 0.034164
24.52052 10.14523 9.68218 -0.000153 0.008412 0.008417
3.58424 11.95148 10.54372 0.018870 -0.007430 0.007273
6.91840 10.36821 8.42949 -0.001284 0.002715 0.000948
8.17422 12.46221 8.69412 0.013032 0.016522 -0.013024
7.53328 12.65530 10.42561 -0.003961 0.017475 0.014366
5.57600 6.69667 11.31250 -0.015350 0.006555 -0.008818
4.74761 7.95969 12.27653 0.010443 -0.008165 -0.016888
4.09894 7.49438 10.67292 0.006135 0.001273 0.002713
25.61068 9.88176 9.70075 -0.001058 0.000211 -0.010578
24.35996 10.68464 8.72101 0.002761 -0.011765 0.014961
24.38741 10.83408 10.54841 -0.006424 -0.007166 -0.013760
2.50848 11.85245 10.34838 -0.013265 0.002269 -0.009289
3.72440 12.45403 11.51417 0.002385 -0.001735 0.008982
4.03897 12.56707 9.75063 0.005680 0.004839 -0.005496
5.86272 8.60459 10.61354 0.013722 -0.002799 -0.009705
23.82817 8.98001 9.79614 -0.001488 0.009433 -0.003660
4.14014 10.63358 10.56098 -0.008094 0.000868 0.004168
-----------------------------------------------------------------------------------
total drift: -0.015461 -0.024960 0.012332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7472796853 eV
energy without entropy= -111.7281661397 energy(sigma->0) = -111.74090850
d Force = 0.4920679E-04[ 0.430E-04, 0.554E-04] d Energy = 0.1253454E-03-0.761E-04
d Force =-0.6393090E-01[-0.638E-01,-0.641E-01] d Ewald =-0.6393090E-01 0.222E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000125 1 .order -0.000049 -0.000055 -0.000043
(g-gl).g = 0.672E-03 g.g = 0.937E-03 gl.gl = 0.315E-03
g(Force) = 0.937E-03 g(Stress)= 0.000E+00 ortho = 0.236E-04
gamma = 2.13134
trial = 0.05616
opt step = 0.22463 (harmonic = 0.24945) maximal distance =0.00273237
next E = -111.747277 (d E = -0.00012)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6812240E-04 (-0.3155733E-02)
number of electron 53.9999981 magnetization 1.7408792
augmentation part 2.3920857 magnetization 0.1738172
free energy = -0.111747342694E+03 energy without entropy= -0.111728604974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6727427E-04 (-0.6585497E-04)
number of electron 53.9999981 magnetization 1.7407283
augmentation part 2.3929141 magnetization 0.1820130
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2443
0.2443
free energy = -0.111747409968E+03 energy without entropy= -0.111727596248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3925592E-04 (-0.4788256E-05)
number of electron 53.9999981 magnetization 1.7407288
augmentation part 2.3924341 magnetization 0.1770812
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2095
0.2095 0.2095
free energy = -0.111747370712E+03 energy without entropy= -0.111728263136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1691954E-04 (-0.9004620E-06)
number of electron 53.9999981 magnetization 1.7406854
augmentation part 2.3923672 magnetization 0.1760445
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4183
0.3909 0.3909 0.4731
free energy = -0.111747353793E+03 energy without entropy= -0.111728343763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 5) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) : 0.4072606E-04 (-0.2252248E-06)
number of electron 53.9999981 magnetization 1.7406943
augmentation part 2.3921445 magnetization 0.1732930
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4273
0.4147 0.4147 0.4399 0.4399
free energy = -0.111747313067E+03 energy without entropy= -0.111728639912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3797820E-05 (-0.4987706E-07)
number of electron 53.9999981 magnetization 1.7406943
augmentation part 2.3921445 magnetization 0.1732930
free energy = -0.111747309269E+03 energy without entropy= -0.111728593410E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3570 2 -59.1208 3 -59.3885 4 -60.0088 5 -59.2652
6 -60.1017 7 -42.5195 8 -42.5442 9 -42.5561 10 -42.2515
11 -42.3090 12 -42.2226 13 -42.1542 14 -41.4391 15 -41.5124
16 -42.3603 17 -42.3718 18 -42.3585 19 -81.0712 20 -79.6878
21 -81.1110
E-fermi : -4.5598 XC(G=0): -0.2826 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9461 1.00000
2 -25.4897 1.00000
3 -24.4406 1.00000
4 -19.3740 1.00000
5 -17.5545 1.00000
6 -17.1629 1.00000
7 -15.7101 1.00000
8 -14.7312 1.00000
9 -13.3759 1.00000
10 -12.2716 1.00000
11 -11.9242 1.00000
12 -11.4329 1.00000
13 -11.3556 1.00000
14 -11.1745 1.00000
15 -10.9484 1.00000
16 -10.7192 1.00000
17 -10.3903 1.00000
18 -10.3484 1.00000
19 -9.5393 1.00000
20 -9.0516 1.00000
21 -8.2069 1.00000
22 -7.8671 1.00000
23 -7.8232 1.00000
24 -7.3552 1.00000
25 -7.2706 1.00000
26 -6.4471 1.00000
27 -5.3892 1.00000
28 -4.6603 0.87135
29 -2.1075 -0.00000
30 -0.7356 -0.00000
31 -0.5877 -0.00000
32 -0.3352 -0.00000
33 -0.2306 -0.00000
34 -0.1061 -0.00000
35 -0.0840 -0.00000
36 0.1333 -0.00000
37 0.1696 -0.00000
38 0.2232 -0.00000
39 0.2678 -0.00000
40 0.2982 -0.00000
41 0.3363 -0.00000
42 0.3574 -0.00000
43 0.4274 -0.00000
44 0.4695 -0.00000
45 0.4772 -0.00000
46 0.5265 -0.00000
47 0.5578 -0.00000
48 0.5735 -0.00000
49 0.5842 -0.00000
50 0.6038 -0.00000
51 0.6208 -0.00000
52 0.6535 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8547 1.00000
2 -25.3997 1.00000
3 -23.5476 1.00000
4 -19.3317 1.00000
5 -17.5253 1.00000
6 -17.1429 1.00000
7 -15.3844 1.00000
8 -14.6595 1.00000
9 -13.2759 1.00000
10 -12.2227 1.00000
11 -11.8584 1.00000
12 -11.3752 1.00000
13 -11.3255 1.00000
14 -11.1373 1.00000
15 -10.9331 1.00000
16 -10.3389 1.00000
17 -10.2550 1.00000
18 -10.0684 1.00000
19 -9.1088 1.00000
20 -8.8613 1.00000
21 -8.0246 1.00000
22 -7.7837 1.00000
23 -7.7361 1.00000
24 -7.3057 1.00000
25 -7.1791 1.00000
26 -4.9849 1.00522
27 -4.4574 0.12343
28 -3.1614 -0.00000
29 -2.0334 -0.00000
30 -0.6206 -0.00000
31 -0.4692 -0.00000
32 -0.2738 -0.00000
33 -0.1336 -0.00000
34 -0.0555 -0.00000
35 0.0793 -0.00000
36 0.1766 -0.00000
37 0.2197 -0.00000
38 0.2684 -0.00000
39 0.2897 -0.00000
40 0.3395 -0.00000
41 0.3962 -0.00000
42 0.4064 -0.00000
43 0.4713 -0.00000
44 0.4825 -0.00000
45 0.4947 -0.00000
46 0.5367 -0.00000
47 0.5640 -0.00000
48 0.5768 -0.00000
49 0.5875 -0.00000
50 0.6164 -0.00000
51 0.6420 -0.00000
52 0.6730 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.438 -0.002 0.014 -0.004 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.004 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.006
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.006 15.167
total augmentation occupancy for first ion, spin component: 1
9.184 -4.584 -1.690 -1.554 -1.656 0.661 0.499 0.657
-4.584 2.587 1.184 0.964 1.169 -0.419 -0.254 -0.421
-1.690 1.184 5.104 -0.426 -0.462 -1.623 0.139 0.221
-1.554 0.964 -0.426 2.579 -0.501 0.139 -0.579 0.160
-1.656 1.169 -0.462 -0.501 4.994 0.221 0.161 -1.560
0.661 -0.419 -1.623 0.139 0.221 0.543 -0.038 -0.091
0.499 -0.254 0.139 -0.579 0.161 -0.038 0.154 -0.044
0.657 -0.421 0.221 0.160 -1.560 -0.091 -0.044 0.513
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.014 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.068 0.256 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.159 0.563 0.133 -0.006 -0.050 -0.003
0.017 0.054 0.054 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1061.96110 1800.83470 172.43827 190.49725 -320.66821 -340.57188
Hartree 1711.96738 2189.90216 1036.00936 99.22003 -262.68647 -240.85513
E(xc) -214.45088 -213.26600 -214.39789 0.70577 0.02985 -0.36596
Local -3339.96359 -4528.82833 -1802.50559 -283.23410 582.35754 573.12700
n-local -85.99817 -84.44003 -95.24883 -1.75419 -2.77025 -1.84575
augment 13.16537 12.11138 16.51394 0.26050 0.49245 0.48335
Kinetic 849.07153 819.87927 882.77757 -5.58218 3.18885 9.92296
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3030977 -2.8627149 -3.4690164 0.1130835 -0.0562468 -0.1054127
in kB -0.4410124 -0.3822147 -0.4631650 0.0150983 -0.0075098 -0.0140741
external PRESSURE = -0.4287974 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.970E+02 -.598E+02 -.817E+02 0.978E+02 0.604E+02 0.799E+02 -.757E+00 -.618E+00 0.180E+01 -.948E-03 -.262E-02 -.652E-02
-.474E+02 0.314E+02 0.742E+02 0.458E+02 -.330E+02 -.732E+02 0.162E+01 0.162E+01 -.103E+01 -.383E-02 -.427E-02 -.860E-02
-.122E+03 -.130E+03 0.193E+02 0.123E+03 0.130E+03 -.193E+02 -.687E+00 -.566E+00 -.163E-01 0.217E-01 0.558E-02 0.294E-02
0.684E+02 0.170E+03 -.786E+02 -.726E+02 -.175E+03 0.816E+02 0.415E+01 0.510E+01 -.292E+01 0.878E-03 -.625E-02 0.204E-02
-.459E+02 -.115E+03 0.131E+02 0.468E+02 0.119E+03 -.138E+02 -.938E+00 -.427E+01 0.587E+00 -.199E-02 -.943E-02 0.249E-01
0.112E+03 -.163E+03 -.581E+01 -.115E+03 0.169E+03 0.565E+01 0.310E+01 -.641E+01 0.176E+00 -.188E-01 0.531E-02 -.112E-01
-.173E+02 0.290E+02 0.679E+02 0.176E+02 -.318E+02 -.726E+02 -.368E+00 0.289E+01 0.474E+01 -.141E-02 -.360E-03 -.221E-02
-.475E+02 -.339E+02 0.458E+02 0.507E+02 0.359E+02 -.500E+02 -.327E+01 -.203E+01 0.422E+01 0.297E-02 -.104E-02 0.132E-02
-.205E+02 -.491E+02 -.454E+02 0.204E+02 0.522E+02 0.503E+02 0.505E-01 -.305E+01 -.483E+01 0.377E-02 -.222E-03 0.235E-03
-.259E+02 0.755E+02 -.120E+02 0.288E+02 -.804E+02 0.123E+02 -.286E+01 0.492E+01 -.289E+00 0.150E-02 -.404E-03 0.209E-02
0.220E+02 0.891E+01 -.731E+02 -.234E+02 -.738E+01 0.783E+02 0.142E+01 -.154E+01 -.520E+01 -.151E-02 0.131E-04 0.795E-03
0.616E+02 0.371E+02 0.252E+02 -.663E+02 -.378E+02 -.282E+02 0.475E+01 0.767E+00 0.298E+01 -.292E-03 -.255E-02 -.136E-02
-.598E+02 0.460E+01 0.386E+00 0.647E+02 -.581E+01 -.301E+00 -.494E+01 0.120E+01 -.995E-01 -.326E-02 0.197E-03 0.413E-03
0.779E+01 -.379E+02 0.529E+02 -.859E+01 0.404E+02 -.575E+02 0.799E+00 -.255E+01 0.461E+01 0.252E-02 -.162E-02 0.469E-02
0.646E+01 -.461E+02 -.456E+02 -.712E+01 0.493E+02 0.497E+02 0.652E+00 -.324E+01 -.414E+01 -.904E-03 -.171E-02 0.900E-03
0.771E+02 -.137E+02 0.111E+02 -.827E+02 0.132E+02 -.121E+02 0.560E+01 0.497E+00 0.102E+01 -.118E-02 0.787E-03 -.427E-03
0.868E+01 -.504E+02 -.597E+02 -.801E+01 0.530E+02 0.647E+02 -.662E+00 -.259E+01 -.494E+01 -.250E-02 0.216E-02 -.159E-02
-.490E+01 -.589E+02 0.459E+02 0.719E+01 0.620E+02 -.499E+02 -.227E+01 -.317E+01 0.404E+01 -.442E-02 0.146E-03 -.280E-02
-.154E+03 0.119E+03 0.507E+02 0.180E+03 -.126E+03 -.702E+02 -.259E+02 0.752E+01 0.196E+02 -.230E-02 0.660E-02 -.170E-01
0.122E+03 0.169E+03 -.151E+02 -.144E+03 -.205E+03 0.188E+02 0.211E+02 0.365E+02 -.366E+01 0.613E-02 0.135E-01 -.546E-02
0.138E+03 0.540E+02 -.828E+01 -.155E+03 -.822E+02 0.587E+01 0.165E+02 0.282E+02 0.244E+01 -.379E-01 0.240E-02 -.253E-01
-----------------------------------------------------------------------------------------------
-.171E+02 -.592E+02 -.190E+02 -.284E-13 0.568E-13 0.373E-13 0.171E+02 0.591E+02 0.190E+02 -.418E-01 0.625E-02 -.422E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74344 10.23991 10.70557 0.027108 0.011240 -0.006100
6.84837 10.93588 9.36735 -0.009589 -0.003189 0.013256
7.54710 12.07200 9.50049 -0.009743 -0.019295 -0.015351
5.02039 7.64325 11.25610 -0.017957 -0.021930 0.032556
24.52011 10.14502 9.68103 0.001472 0.002072 0.009122
3.58523 11.95132 10.54437 0.006028 -0.004345 0.005965
6.91937 10.36772 8.42969 -0.001033 0.006298 0.004927
8.17314 12.46327 8.69336 0.003076 0.009855 -0.000809
7.53207 12.65621 10.42522 -0.005930 0.011169 0.005897
5.57473 6.69590 11.31033 -0.017127 0.007578 -0.008582
4.74905 7.95859 12.27701 0.009603 -0.007196 -0.012965
4.09775 7.49643 10.67374 0.006467 0.000312 0.002746
25.61044 9.88174 9.70156 -0.003824 0.000642 -0.014674
24.35884 10.68490 8.72035 0.004375 -0.014811 0.015065
24.38762 10.83324 10.54773 -0.009413 -0.000909 -0.009042
2.50944 11.85251 10.34755 -0.005647 0.003318 -0.007812
3.72395 12.45320 11.51532 0.003922 -0.001240 0.010233
4.04076 12.56757 9.75231 0.007443 0.005237 -0.006470
5.86286 8.60424 10.61384 0.017864 0.007559 -0.014001
23.82798 8.97963 9.79656 -0.000662 0.010538 -0.006619
4.14086 10.63359 10.56149 -0.006432 -0.002904 0.002658
-----------------------------------------------------------------------------------
total drift: -0.019047 -0.027006 0.012244
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7473092687 eV
energy without entropy= -111.7285934099 energy(sigma->0) = -111.74107065
d Force = 0.9604059E-04[ 0.632E-04, 0.129E-03] d Energy = 0.2958334E-04 0.665E-04
d Force =-0.1902445E+00[-0.189E+00,-0.191E+00] d Ewald =-0.1902446E+00 0.526E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2009063E-03 (-0.1259980E-01)
number of electron 53.9999982 magnetization 1.7416196
augmentation part 2.3914330 magnetization 0.1648380
free energy = -0.111747112160E+03 energy without entropy= -0.111729490446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8898025E-04 (-0.2894406E-03)
number of electron 53.9999982 magnetization 1.7409904
augmentation part 2.3953905 magnetization 0.2068446
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2209
0.2209
free energy = -0.111747201140E+03 energy without entropy= -0.111724140628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2010621E-03 (-0.4291752E-04)
number of electron 53.9999982 magnetization 1.7406283
augmentation part 2.3934208 magnetization 0.1873020
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4389
0.4389 0.4389
free energy = -0.111747000078E+03 energy without entropy= -0.111726597807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1760124E-03 (-0.3754988E-04)
number of electron 53.9999982 magnetization 1.7409691
augmentation part 2.3913711 magnetization 0.1627019
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4605
0.4258 0.4779 0.4779
free energy = -0.111747176091E+03 energy without entropy= -0.111729769199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 5) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.2113571E-05 (-0.8939972E-05)
number of electron 53.9999982 magnetization 1.7409691
augmentation part 2.3913711 magnetization 0.1627019
free energy = -0.111747173977E+03 energy without entropy= -0.111727432961E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3559 2 -59.1194 3 -59.3884 4 -60.0058 5 -59.2675
6 -60.1012 7 -42.5174 8 -42.5333 9 -42.5499 10 -42.2481
11 -42.3082 12 -42.2205 13 -42.1496 14 -41.4269 15 -41.5365
16 -42.3528 17 -42.3720 18 -42.3585 19 -81.0678 20 -79.6921
21 -81.1120
E-fermi : -4.5597 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 -25.9477 1.00000
2 -25.4912 1.00000
3 -24.4414 1.00000
4 -19.3808 1.00000
5 -17.5528 1.00000
6 -17.1603 1.00000
7 -15.7132 1.00000
8 -14.7254 1.00000
9 -13.3763 1.00000
10 -12.2718 1.00000
11 -11.9236 1.00000
12 -11.4334 1.00000
13 -11.3548 1.00000
14 -11.1743 1.00000
15 -10.9470 1.00000
16 -10.7184 1.00000
17 -10.3940 1.00000
18 -10.3531 1.00000
19 -9.5417 1.00000
20 -9.0455 1.00000
21 -8.2043 1.00000
22 -7.8640 1.00000
23 -7.8218 1.00000
24 -7.3572 1.00000
25 -7.2698 1.00000
26 -6.4497 1.00000
27 -5.3942 1.00000
28 -4.6586 0.86716
29 -2.1008 -0.00000
30 -0.7328 -0.00000
31 -0.5832 -0.00000
32 -0.3299 -0.00000
33 -0.2214 -0.00000
34 -0.0961 -0.00000
35 -0.0814 -0.00000
36 0.1265 -0.00000
37 0.1696 -0.00000
38 0.2242 -0.00000
39 0.2677 -0.00000
40 0.3023 -0.00000
41 0.3307 -0.00000
42 0.3625 -0.00000
43 0.4334 -0.00000
44 0.4738 -0.00000
45 0.4867 -0.00000
46 0.5235 -0.00000
47 0.5569 -0.00000
48 0.5763 -0.00000
49 0.5876 -0.00000
50 0.5989 -0.00000
51 0.6162 -0.00000
52 0.6521 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8561 1.00000
2 -25.4013 1.00000
3 -23.5471 1.00000
4 -19.3384 1.00000
5 -17.5235 1.00000
6 -17.1402 1.00000
7 -15.3873 1.00000
8 -14.6536 1.00000
9 -13.2764 1.00000
10 -12.2228 1.00000
11 -11.8576 1.00000
12 -11.3757 1.00000
13 -11.3247 1.00000
14 -11.1370 1.00000
15 -10.9317 1.00000
16 -10.3423 1.00000
17 -10.2604 1.00000
18 -10.0656 1.00000
19 -9.1108 1.00000
20 -8.8553 1.00000
21 -8.0215 1.00000
22 -7.7816 1.00000
23 -7.7344 1.00000
24 -7.3081 1.00000
25 -7.1775 1.00000
26 -4.9886 1.00488
27 -4.4590 0.12797
28 -3.1592 -0.00000
29 -2.0266 -0.00000
30 -0.6245 -0.00000
31 -0.4729 -0.00000
32 -0.2799 -0.00000
33 -0.1408 -0.00000
34 -0.0607 -0.00000
35 0.0725 -0.00000
36 0.1823 -0.00000
37 0.2131 -0.00000
38 0.2711 -0.00000
39 0.2871 -0.00000
40 0.3491 -0.00000
41 0.3907 -0.00000
42 0.3996 -0.00000
43 0.4694 -0.00000
44 0.4828 -0.00000
45 0.4986 -0.00000
46 0.5422 -0.00000
47 0.5670 -0.00000
48 0.5788 -0.00000
49 0.5921 -0.00000
50 0.6229 -0.00000
51 0.6494 -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
19.733 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.004 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.004 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.017
27.457 38.324 -0.012 -0.012 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.012 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.017 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.181 -4.583 -1.683 -1.553 -1.662 0.658 0.498 0.660
-4.583 2.587 1.181 0.965 1.173 -0.418 -0.254 -0.422
-1.683 1.181 5.097 -0.425 -0.461 -1.620 0.140 0.220
-1.553 0.965 -0.425 2.581 -0.501 0.139 -0.579 0.160
-1.662 1.173 -0.461 -0.501 4.996 0.220 0.161 -1.561
0.658 -0.418 -1.620 0.139 0.220 0.542 -0.038 -0.091
0.498 -0.254 0.140 -0.579 0.161 -0.038 0.154 -0.045
0.660 -0.422 0.220 0.160 -1.561 -0.091 -0.045 0.513
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.050 0.017 -0.012 -0.018 -0.010
-0.355 0.289 0.068 0.258 0.055 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.050 0.258 0.160 0.566 0.134 -0.006 -0.050 -0.003
0.017 0.055 0.054 0.134 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1061.16416 1802.06838 172.37507 190.60853 -321.11711 -341.14283
Hartree 1711.65640 2190.46025 1035.92934 99.32402 -263.06006 -240.98923
E(xc) -214.45371 -213.26429 -214.39952 0.70528 0.02475 -0.35983
Local -3339.02701 -4530.48405 -1802.22745 -283.38805 583.45668 573.34122
n-local -86.04903 -84.48455 -95.25693 -1.73830 -2.69673 -1.99339
augment 13.18747 12.11480 16.51081 0.25460 0.45986 0.55006
Kinetic 849.30505 819.86206 882.70466 -5.61884 2.90649 10.46178
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2725435 -2.7832505 -3.4198779 0.1472377 -0.0261135 -0.1322301
in kB -0.4369329 -0.3716051 -0.4566042 0.0196584 -0.0034865 -0.0176547
external PRESSURE = -0.4217141 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.972E+02 -.596E+02 -.817E+02 0.980E+02 0.602E+02 0.799E+02 -.720E+00 -.631E+00 0.185E+01 0.498E-02 0.561E-02 0.698E-02
-.474E+02 0.318E+02 0.742E+02 0.458E+02 -.335E+02 -.732E+02 0.159E+01 0.160E+01 -.102E+01 -.230E-01 -.153E-01 0.197E-01
-.122E+03 -.130E+03 0.194E+02 0.123E+03 0.131E+03 -.194E+02 -.658E+00 -.532E+00 -.170E-01 0.104E-01 -.142E-01 0.178E-01
0.686E+02 0.170E+03 -.786E+02 -.728E+02 -.175E+03 0.815E+02 0.416E+01 0.509E+01 -.292E+01 0.141E-01 0.185E-01 -.479E-03
-.458E+02 -.115E+03 0.137E+02 0.468E+02 0.119E+03 -.144E+02 -.929E+00 -.427E+01 0.661E+00 0.273E-01 0.606E-01 0.332E-01
0.112E+03 -.163E+03 -.587E+01 -.116E+03 0.169E+03 0.571E+01 0.309E+01 -.641E+01 0.172E+00 0.157E-02 -.143E-01 -.906E-02
-.173E+02 0.290E+02 0.678E+02 0.177E+02 -.319E+02 -.725E+02 -.372E+00 0.289E+01 0.473E+01 -.429E-02 0.134E-02 0.472E-02
-.474E+02 -.339E+02 0.458E+02 0.506E+02 0.359E+02 -.500E+02 -.326E+01 -.203E+01 0.421E+01 0.116E-02 -.443E-02 0.452E-02
-.204E+02 -.492E+02 -.454E+02 0.204E+02 0.522E+02 0.502E+02 0.508E-01 -.305E+01 -.482E+01 0.112E-02 -.639E-02 0.184E-02
-.258E+02 0.756E+02 -.118E+02 0.286E+02 -.805E+02 0.121E+02 -.285E+01 0.493E+01 -.268E+00 0.293E-02 0.467E-02 0.281E-02
0.218E+02 0.901E+01 -.732E+02 -.232E+02 -.749E+01 0.784E+02 0.140E+01 -.153E+01 -.521E+01 0.105E-02 0.561E-02 -.197E-02
0.617E+02 0.369E+02 0.251E+02 -.665E+02 -.376E+02 -.281E+02 0.476E+01 0.746E+00 0.297E+01 0.380E-02 0.419E-03 -.124E-02
-.598E+02 0.458E+01 0.245E+00 0.647E+02 -.577E+01 -.142E+00 -.493E+01 0.120E+01 -.118E+00 0.933E-02 0.596E-02 -.295E-03
0.786E+01 -.379E+02 0.529E+02 -.867E+01 0.404E+02 -.575E+02 0.806E+00 -.256E+01 0.461E+01 0.628E-02 0.835E-02 -.178E-02
0.640E+01 -.461E+02 -.456E+02 -.706E+01 0.493E+02 0.498E+02 0.644E+00 -.324E+01 -.414E+01 0.259E-03 0.102E-01 0.927E-02
0.770E+02 -.137E+02 0.113E+02 -.826E+02 0.132E+02 -.123E+02 0.559E+01 0.494E+00 0.103E+01 0.410E-02 -.100E-02 0.609E-03
0.883E+01 -.503E+02 -.598E+02 -.818E+01 0.529E+02 0.647E+02 -.647E+00 -.258E+01 -.495E+01 0.218E-02 -.191E-02 -.349E-02
-.498E+01 -.589E+02 0.457E+02 0.728E+01 0.621E+02 -.498E+02 -.228E+01 -.318E+01 0.403E+01 -.255E-02 -.452E-02 -.123E-02
-.154E+03 0.118E+03 0.506E+02 0.180E+03 -.126E+03 -.702E+02 -.259E+02 0.751E+01 0.195E+02 -.115E-02 0.639E-01 -.169E-02
0.122E+03 0.169E+03 -.154E+02 -.143E+03 -.205E+03 0.192E+02 0.211E+02 0.365E+02 -.377E+01 -.563E-03 0.591E-02 -.662E-02
0.138E+03 0.540E+02 -.837E+01 -.155E+03 -.823E+02 0.595E+01 0.165E+02 0.282E+02 0.244E+01 0.817E-02 0.354E-02 -.756E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.593E+02 -.191E+02 -.853E-13 0.711E-13 -.275E-13 0.171E+02 0.591E+02 0.190E+02 0.671E-01 0.133E+00 0.660E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74470 10.23992 10.70582 0.029227 -0.018175 -0.012867
6.84953 10.93600 9.36736 -0.052145 -0.073109 0.003469
7.54502 12.07241 9.49975 0.055727 0.077187 -0.017640
5.01991 7.64329 11.25576 -0.020514 -0.032775 0.031286
24.51928 10.14460 9.67874 0.019341 -0.033369 -0.006797
3.58721 11.95098 10.54568 -0.021849 0.005138 0.003592
6.92133 10.36674 8.43011 -0.002374 0.009942 0.011840
8.17099 12.46539 8.69185 -0.016752 -0.003959 0.024062
7.52965 12.65803 10.42443 -0.008548 -0.001692 -0.011639
5.57219 6.69435 11.30599 -0.021258 0.009254 -0.008075
4.75192 7.95639 12.27798 0.007459 -0.006086 -0.004845
4.09537 7.50053 10.67538 0.005951 -0.001667 0.002724
25.60997 9.88172 9.70316 -0.014176 0.008685 -0.016110
24.35659 10.68542 8.71901 0.001675 -0.014810 0.022405
24.38805 10.83155 10.54638 -0.015868 0.004478 -0.000812
2.51136 11.85263 10.34590 0.009090 0.005195 -0.004998
3.72305 12.45155 11.51763 0.005082 0.000269 0.012701
4.04432 12.56857 9.75568 0.010234 0.006274 -0.008435
5.86316 8.60353 10.61442 0.028249 0.037099 -0.018209
23.82761 8.97888 9.79741 0.002930 0.034333 -0.005662
4.14232 10.63360 10.56252 -0.001481 -0.012211 0.004009
-----------------------------------------------------------------------------------
total drift: -0.015564 -0.026671 0.008153
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7471739771 eV
energy without entropy= -111.7274329611 energy(sigma->0) = -111.74059364
d Force = 0.9985520E-05[-0.106E-03, 0.126E-03] d Energy =-0.1352916E-03 0.145E-03
d Force =-0.3735198E+00[-0.369E+00,-0.378E+00] d Ewald =-0.3735202E+00 0.407E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.4294564E-04 (-0.2646845E-02)
number of electron 53.9999981 magnetization 1.7403422
augmentation part 2.3930475 magnetization 0.1825028
free energy = -0.111747133145E+03 energy without entropy= -0.111727260295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2221037E-04 (-0.7465113E-04)
number of electron 53.9999981 magnetization 1.7407573
augmentation part 2.3906601 magnetization 0.1574827
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2608
0.2608
free energy = -0.111747155355E+03 energy without entropy= -0.111730715960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2052581E-04 (-0.1793498E-04)
number of electron 53.9999981 magnetization 1.7412473
augmentation part 2.3918317 magnetization 0.1688417
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6977
1.0018 0.3937
free energy = -0.111747175881E+03 energy without entropy= -0.111728981074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1374504E-03 (-0.2847251E-04)
number of electron 53.9999981 magnetization 1.7407370
augmentation part 2.3944944 magnetization 0.2010331
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5975
0.9844 0.4040 0.4040
free energy = -0.111747313332E+03 energy without entropy= -0.111725288911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1450891E-03 (-0.1413239E-04)
number of electron 53.9999981 magnetization 1.7408039
augmentation part 2.3921037 magnetization 0.1723216
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5203
0.6681 0.6681 0.3726 0.3726
free energy = -0.111747168243E+03 energy without entropy= -0.111728583157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1677510E-03 (-0.3665599E-05)
number of electron 53.9999981 magnetization 1.7408254
augmentation part 2.3922699 magnetization 0.1741555
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9218
1.5664 1.5664 0.7099 0.3831 0.3831
free energy = -0.111747335994E+03 energy without entropy= -0.111728516418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3266440E-04 (-0.6951432E-05)
number of electron 53.9999981 magnetization 1.7407843
augmentation part 2.3924062 magnetization 0.1760945
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
2.2252 2.2252 0.3831 0.3831 0.8138 0.6618
free energy = -0.111747368658E+03 energy without entropy= -0.111728302604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4013092E-04 (-0.2196608E-04)
number of electron 53.9999981 magnetization 1.7408199
augmentation part 2.3922835 magnetization 0.1747621
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1203
2.3200 2.3200 0.3829 0.3829 0.8805 0.8805 0.6751
free energy = -0.111747328527E+03 energy without entropy= -0.111728450346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6302516E-04 (-0.3876792E-05)
number of electron 53.9999981 magnetization 1.7408345
augmentation part 2.3923703 magnetization 0.1753129
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
2.3683 2.3683 1.0517 1.0517 0.3830 0.3830 0.6703 0.6532
free energy = -0.111747391552E+03 energy without entropy= -0.111728425191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1715469E-04 (-0.1068404E-05)
number of electron 53.9999981 magnetization 1.7408378
augmentation part 2.3923912 magnetization 0.1755516
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
2.3546 2.3546 1.4071 1.2293 0.3830 0.3830 0.7346 0.7346 0.6207
free energy = -0.111747408707E+03 energy without entropy= -0.111728410243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1557265E-04 (-0.8445439E-07)
number of electron 53.9999981 magnetization 1.7408371
augmentation part 2.3923933 magnetization 0.1756191
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
2.3528 2.3528 1.9038 0.3830 0.3830 1.1512 0.9950 0.8216 0.6953 0.6056
free energy = -0.111747424280E+03 energy without entropy= -0.111728423575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3247805E-05 (-0.1428696E-07)
number of electron 53.9999981 magnetization 1.7408371
augmentation part 2.3923933 magnetization 0.1756191
free energy = -0.111747427527E+03 energy without entropy= -0.111728450011E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3571 2 -59.1194 3 -59.3887 4 -60.0063 5 -59.2668
6 -60.1028 7 -42.5192 8 -42.5396 9 -42.5540 10 -42.2493
11 -42.3078 12 -42.2192 13 -42.1525 14 -41.4265 15 -41.5332
16 -42.3612 17 -42.3704 18 -42.3602 19 -81.0698 20 -79.6892
21 -81.1120
E-fermi : -4.5598 XC(G=0): -0.2840 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9474 1.00000
2 -25.4909 1.00000
3 -24.4406 1.00000
4 -19.3775 1.00000
5 -17.5540 1.00000
6 -17.1618 1.00000
7 -15.7121 1.00000
8 -14.7291 1.00000
9 -13.3766 1.00000
10 -12.2720 1.00000
11 -11.9245 1.00000
12 -11.4336 1.00000
13 -11.3558 1.00000
14 -11.1745 1.00000
15 -10.9480 1.00000
16 -10.7188 1.00000
17 -10.3925 1.00000
18 -10.3510 1.00000
19 -9.5398 1.00000
20 -9.0493 1.00000
21 -8.2058 1.00000
22 -7.8658 1.00000
23 -7.8232 1.00000
24 -7.3564 1.00000
25 -7.2708 1.00000
26 -6.4483 1.00000
27 -5.3913 1.00000
28 -4.6599 0.87044
29 -2.1046 -0.00000
30 -0.7356 -0.00000
31 -0.5871 -0.00000
32 -0.3359 -0.00000
33 -0.2302 -0.00000
34 -0.1070 -0.00000
35 -0.0845 -0.00000
36 0.1295 -0.00000
37 0.1674 -0.00000
38 0.2245 -0.00000
39 0.2672 -0.00000
40 0.2987 -0.00000
41 0.3359 -0.00000
42 0.3537 -0.00000
43 0.4270 -0.00000
44 0.4680 -0.00000
45 0.4746 -0.00000
46 0.5239 -0.00000
47 0.5550 -0.00000
48 0.5689 -0.00000
49 0.5822 -0.00000
50 0.6027 -0.00000
51 0.6184 -0.00000
52 0.6546 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8559 1.00000
2 -25.4010 1.00000
3 -23.5469 1.00000
4 -19.3351 1.00000
5 -17.5248 1.00000
6 -17.1418 1.00000
7 -15.3864 1.00000
8 -14.6573 1.00000
9 -13.2767 1.00000
10 -12.2231 1.00000
11 -11.8586 1.00000
12 -11.3759 1.00000
13 -11.3257 1.00000
14 -11.1372 1.00000
15 -10.9327 1.00000
16 -10.3409 1.00000
17 -10.2576 1.00000
18 -10.0676 1.00000
19 -9.1092 1.00000
20 -8.8591 1.00000
21 -8.0232 1.00000
22 -7.7828 1.00000
23 -7.7361 1.00000
24 -7.3073 1.00000
25 -7.1788 1.00000
26 -4.9865 1.00507
27 -4.4578 0.12449
28 -3.1607 -0.00000
29 -2.0303 -0.00000
30 -0.6237 -0.00000
31 -0.4715 -0.00000
32 -0.2765 -0.00000
33 -0.1401 -0.00000
34 -0.0596 -0.00000
35 0.0777 -0.00000
36 0.1809 -0.00000
37 0.2205 -0.00000
38 0.2632 -0.00000
39 0.2891 -0.00000
40 0.3437 -0.00000
41 0.3914 -0.00000
42 0.4041 -0.00000
43 0.4699 -0.00000
44 0.4762 -0.00000
45 0.4921 -0.00000
46 0.5369 -0.00000
47 0.5673 -0.00000
48 0.5789 -0.00000
49 0.5894 -0.00000
50 0.6180 -0.00000
51 0.6456 -0.00000
52 0.6742 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.438 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.012 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.012 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.181 -4.583 -1.686 -1.552 -1.659 0.660 0.498 0.659
-4.583 2.586 1.182 0.963 1.171 -0.418 -0.254 -0.421
-1.686 1.182 5.099 -0.426 -0.462 -1.621 0.140 0.221
-1.552 0.963 -0.426 2.578 -0.502 0.139 -0.579 0.160
-1.659 1.171 -0.462 -0.502 4.995 0.220 0.161 -1.560
0.660 -0.418 -1.621 0.139 0.220 0.542 -0.038 -0.091
0.498 -0.254 0.140 -0.579 0.161 -0.038 0.154 -0.045
0.659 -0.421 0.221 0.160 -1.560 -0.091 -0.045 0.513
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.014 -0.048 0.018 -0.012 -0.018 -0.010
-0.354 0.288 0.068 0.256 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.048 0.256 0.159 0.563 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1061.52903 1801.50530 172.40368 190.55829 -320.91202 -340.88199
Hartree 1711.74445 2190.24881 1036.02638 99.27035 -262.81766 -241.00312
E(xc) -214.45180 -213.26510 -214.39884 0.70554 0.02655 -0.36156
Local -3339.36252 -4529.78050 -1802.47599 -283.32600 582.78752 573.44865
n-local -86.00422 -84.45596 -95.24794 -1.74979 -2.74724 -1.89151
augment 13.17091 12.11152 16.51221 0.25901 0.48059 0.50969
Kinetic 849.14343 819.86432 882.76275 -5.58739 3.10192 10.11201
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2865686 -2.8274688 -3.4736163 0.1300042 -0.0803549 -0.0678179
in kB -0.4388055 -0.3775089 -0.4637791 0.0173575 -0.0107286 -0.0090547
external PRESSURE = -0.4266978 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.971E+02 -.597E+02 -.817E+02 0.979E+02 0.603E+02 0.799E+02 -.745E+00 -.632E+00 0.181E+01 -.101E-03 0.200E-03 -.122E-03
-.474E+02 0.316E+02 0.742E+02 0.458E+02 -.333E+02 -.732E+02 0.160E+01 0.161E+01 -.103E+01 -.113E-03 0.508E-04 -.950E-04
-.122E+03 -.130E+03 0.193E+02 0.123E+03 0.130E+03 -.193E+02 -.674E+00 -.545E+00 -.177E-01 -.440E-04 0.129E-03 -.313E-04
0.685E+02 0.170E+03 -.786E+02 -.727E+02 -.175E+03 0.816E+02 0.416E+01 0.510E+01 -.292E+01 -.346E-04 0.219E-03 -.106E-03
-.459E+02 -.115E+03 0.135E+02 0.468E+02 0.119E+03 -.141E+02 -.934E+00 -.426E+01 0.639E+00 -.929E-04 -.483E-04 0.193E-03
0.112E+03 -.163E+03 -.585E+01 -.115E+03 0.169E+03 0.569E+01 0.309E+01 -.642E+01 0.171E+00 -.236E-04 0.487E-04 -.712E-04
-.173E+02 0.290E+02 0.678E+02 0.177E+02 -.319E+02 -.726E+02 -.370E+00 0.289E+01 0.473E+01 -.160E-04 0.143E-04 -.144E-04
-.474E+02 -.339E+02 0.458E+02 0.507E+02 0.359E+02 -.500E+02 -.326E+01 -.203E+01 0.422E+01 -.390E-04 0.130E-04 0.181E-05
-.205E+02 -.492E+02 -.454E+02 0.204E+02 0.522E+02 0.502E+02 0.513E-01 -.305E+01 -.483E+01 -.350E-04 0.228E-04 -.243E-04
-.258E+02 0.755E+02 -.119E+02 0.287E+02 -.805E+02 0.122E+02 -.286E+01 0.492E+01 -.277E+00 -.883E-05 0.405E-04 -.370E-04
0.219E+02 0.896E+01 -.732E+02 -.233E+02 -.744E+01 0.784E+02 0.141E+01 -.153E+01 -.521E+01 -.604E-05 0.546E-04 -.233E-04
0.617E+02 0.370E+02 0.251E+02 -.664E+02 -.377E+02 -.281E+02 0.475E+01 0.755E+00 0.297E+01 -.103E-04 0.684E-04 -.241E-04
-.598E+02 0.459E+01 0.307E+00 0.647E+02 -.579E+01 -.215E+00 -.493E+01 0.120E+01 -.111E+00 -.410E-04 0.212E-04 0.405E-04
0.783E+01 -.379E+02 0.529E+02 -.863E+01 0.404E+02 -.575E+02 0.804E+00 -.256E+01 0.461E+01 -.188E-04 0.417E-06 0.496E-04
0.642E+01 -.461E+02 -.456E+02 -.708E+01 0.493E+02 0.497E+02 0.648E+00 -.324E+01 -.414E+01 -.208E-06 -.182E-05 0.113E-04
0.770E+02 -.137E+02 0.112E+02 -.826E+02 0.132E+02 -.122E+02 0.560E+01 0.495E+00 0.103E+01 0.480E-04 0.869E-05 -.877E-06
0.876E+01 -.503E+02 -.598E+02 -.810E+01 0.529E+02 0.647E+02 -.654E+00 -.258E+01 -.494E+01 -.294E-05 0.524E-05 -.248E-04
-.495E+01 -.589E+02 0.458E+02 0.724E+01 0.621E+02 -.498E+02 -.228E+01 -.318E+01 0.404E+01 0.790E-05 0.959E-06 0.167E-04
-.154E+03 0.118E+03 0.506E+02 0.180E+03 -.126E+03 -.702E+02 -.259E+02 0.752E+01 0.195E+02 -.699E-04 0.428E-03 -.278E-03
0.122E+03 0.169E+03 -.153E+02 -.143E+03 -.205E+03 0.190E+02 0.211E+02 0.365E+02 -.372E+01 0.489E-05 0.251E-03 0.178E-03
0.138E+03 0.540E+02 -.834E+01 -.155E+03 -.822E+02 0.591E+01 0.165E+02 0.282E+02 0.243E+01 -.297E-03 0.264E-03 -.246E-03
-----------------------------------------------------------------------------------------------
-.171E+02 -.592E+02 -.190E+02 0.000E+00 -.853E-13 0.178E-13 0.171E+02 0.592E+02 0.190E+02 -.893E-03 0.179E-02 -.607E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74412 10.23991 10.70571 0.032388 -0.004982 -0.005670
6.84900 10.93595 9.36736 -0.036541 -0.044704 0.006396
7.54597 12.07222 9.50009 0.029519 0.034508 -0.015803
5.02013 7.64327 11.25592 -0.018443 -0.028368 0.031980
24.51966 10.14479 9.67979 0.008790 -0.010473 0.016865
3.58631 11.95114 10.54508 -0.010327 0.000737 0.003176
6.92043 10.36719 8.42992 -0.001615 0.008516 0.008355
8.17197 12.46442 8.69254 -0.007831 0.001883 0.013511
7.53075 12.65720 10.42479 -0.007050 0.003694 -0.004087
5.57335 6.69506 11.30798 -0.019419 0.008551 -0.008722
4.75061 7.95740 12.27754 0.008651 -0.006457 -0.008387
4.09646 7.49865 10.67463 0.005853 -0.000805 0.002445
25.61018 9.88173 9.70243 -0.009083 0.003269 -0.019345
24.35762 10.68519 8.71962 0.004942 -0.015982 0.015496
24.38785 10.83232 10.54700 -0.013205 0.002652 -0.007048
2.51048 11.85258 10.34666 0.003112 0.004350 -0.006581
3.72346 12.45231 11.51658 0.004215 -0.000251 0.011347
4.04269 12.56811 9.75414 0.008492 0.005815 -0.007639
5.86302 8.60385 10.61415 0.023296 0.024653 -0.018044
23.82778 8.97922 9.79702 0.001763 0.020458 -0.009607
4.14165 10.63359 10.56205 -0.007508 -0.007064 0.001364
-----------------------------------------------------------------------------------
total drift: -0.016294 -0.025667 0.014425
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7474275273 eV
energy without entropy= -111.7284500110 energy(sigma->0) = -111.74110169
d Force = 0.3937884E-04[ 0.301E-04, 0.486E-04] d Energy = 0.2535502E-03-0.214E-03
d Force = 0.1695834E+00[ 0.171E+00, 0.169E+00] d Ewald = 0.1695834E+00-0.373E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.9964369E-06 (-0.9305235E-03)
number of electron 53.9999981 magnetization 1.7407183
augmentation part 2.3925094 magnetization 0.1769925
free energy = -0.111747423283E+03 energy without entropy= -0.111728268180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4660873E-05 (-0.2094553E-04)
number of electron 53.9999981 magnetization 1.7408103
augmentation part 2.3919086 magnetization 0.1709025
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2235
0.2235
free energy = -0.111747427944E+03 energy without entropy= -0.111729085309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4875307E-05 (-0.1677178E-05)
number of electron 53.9999981 magnetization 1.7408103
augmentation part 2.3919086 magnetization 0.1709025
free energy = -0.111747423069E+03 energy without entropy= -0.111728674236E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3571 2 -59.1188 3 -59.3884 4 -60.0065 5 -59.2670
6 -60.1032 7 -42.5198 8 -42.5430 9 -42.5560 10 -42.2501
11 -42.3076 12 -42.2189 13 -42.1540 14 -41.4250 15 -41.5333
16 -42.3650 17 -42.3694 18 -42.3606 19 -81.0708 20 -79.6885
21 -81.1114
E-fermi : -4.5597 XC(G=0): -0.2851 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9467 1.00000
2 -25.4903 1.00000
3 -24.4412 1.00000
4 -19.3751 1.00000
5 -17.5544 1.00000
6 -17.1625 1.00000
7 -15.7120 1.00000
8 -14.7307 1.00000
9 -13.3763 1.00000
10 -12.2718 1.00000
11 -11.9246 1.00000
12 -11.4333 1.00000
13 -11.3560 1.00000
14 -11.1744 1.00000
15 -10.9483 1.00000
16 -10.7194 1.00000
17 -10.3912 1.00000
18 -10.3504 1.00000
19 -9.5395 1.00000
20 -9.0510 1.00000
21 -8.2064 1.00000
22 -7.8665 1.00000
23 -7.8235 1.00000
24 -7.3556 1.00000
25 -7.2708 1.00000
26 -6.4484 1.00000
27 -5.3905 1.00000
28 -4.6601 0.87146
29 -2.1063 -0.00000
30 -0.7364 -0.00000
31 -0.5882 -0.00000
32 -0.3373 -0.00000
33 -0.2323 -0.00000
34 -0.1096 -0.00000
35 -0.0859 -0.00000
36 0.1310 -0.00000
37 0.1671 -0.00000
38 0.2233 -0.00000
39 0.2655 -0.00000
40 0.2974 -0.00000
41 0.3358 -0.00000
42 0.3518 -0.00000
43 0.4253 -0.00000
44 0.4656 -0.00000
45 0.4704 -0.00000
46 0.5225 -0.00000
47 0.5545 -0.00000
48 0.5680 -0.00000
49 0.5794 -0.00000
50 0.6018 -0.00000
51 0.6191 -0.00000
52 0.6543 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8553 1.00000
2 -25.4004 1.00000
3 -23.5473 1.00000
4 -19.3327 1.00000
5 -17.5252 1.00000
6 -17.1425 1.00000
7 -15.3862 1.00000
8 -14.6590 1.00000
9 -13.2764 1.00000
10 -12.2229 1.00000
11 -11.8587 1.00000
12 -11.3757 1.00000
13 -11.3260 1.00000
14 -11.1371 1.00000
15 -10.9330 1.00000
16 -10.3397 1.00000
17 -10.2565 1.00000
18 -10.0689 1.00000
19 -9.1090 1.00000
20 -8.8608 1.00000
21 -8.0239 1.00000
22 -7.7832 1.00000
23 -7.7366 1.00000
24 -7.3064 1.00000
25 -7.1791 1.00000
26 -4.9859 1.00512
27 -4.4573 0.12343
28 -3.1608 -0.00000
29 -2.0320 -0.00000
30 -0.6232 -0.00000
31 -0.4713 -0.00000
32 -0.2751 -0.00000
33 -0.1387 -0.00000
34 -0.0580 -0.00000
35 0.0808 -0.00000
36 0.1792 -0.00000
37 0.2221 -0.00000
38 0.2626 -0.00000
39 0.2910 -0.00000
40 0.3419 -0.00000
41 0.3921 -0.00000
42 0.4068 -0.00000
43 0.4717 -0.00000
44 0.4767 -0.00000
45 0.4938 -0.00000
46 0.5365 -0.00000
47 0.5657 -0.00000
48 0.5791 -0.00000
49 0.5887 -0.00000
50 0.6189 -0.00000
51 0.6436 -0.00000
52 0.6732 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.438 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.012 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.012 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.182 -4.584 -1.688 -1.554 -1.658 0.660 0.499 0.658
-4.584 2.587 1.183 0.964 1.170 -0.419 -0.254 -0.421
-1.688 1.183 5.101 -0.426 -0.462 -1.622 0.139 0.221
-1.554 0.964 -0.426 2.579 -0.501 0.139 -0.579 0.160
-1.658 1.170 -0.462 -0.501 4.995 0.221 0.161 -1.560
0.660 -0.419 -1.622 0.139 0.221 0.543 -0.038 -0.091
0.499 -0.254 0.139 -0.579 0.161 -0.038 0.154 -0.044
0.658 -0.421 0.221 0.160 -1.560 -0.091 -0.044 0.513
total augmentation occupancy for first ion, spin component: 2
0.561 -0.355 0.014 -0.049 0.017 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.257 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.160 0.054 -0.043 -0.003 -0.004
-0.049 0.257 0.160 0.564 0.133 -0.006 -0.050 -0.003
0.017 0.054 0.054 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1061.74524 1801.17025 172.42089 190.52796 -320.79015 -340.72698
Hartree 1711.84382 2190.08189 1036.03526 99.24052 -262.73292 -240.94079
E(xc) -214.45082 -213.26570 -214.39847 0.70573 0.02727 -0.36192
Local -3339.64402 -4529.31086 -1802.52985 -283.27989 582.52988 573.32749
n-local -85.99645 -84.44454 -95.24455 -1.75241 -2.75964 -1.86445
augment 13.16665 12.11057 16.51230 0.26042 0.48555 0.49851
Kinetic 849.09226 819.86567 882.77198 -5.57861 3.14154 10.01743
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2991671 -2.8485781 -3.4882912 0.1237330 -0.0984626 -0.0507129
in kB -0.4404876 -0.3803273 -0.4657384 0.0165202 -0.0131462 -0.0067709
external PRESSURE = -0.4288511 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.970E+02 -.597E+02 -.817E+02 0.978E+02 0.604E+02 0.799E+02 -.757E+00 -.627E+00 0.180E+01 -.182E-02 -.240E-03 -.181E-02
-.474E+02 0.315E+02 0.742E+02 0.458E+02 -.331E+02 -.732E+02 0.161E+01 0.161E+01 -.103E+01 0.808E-02 0.651E-02 -.606E-02
-.122E+03 -.130E+03 0.193E+02 0.123E+03 0.130E+03 -.193E+02 -.682E+00 -.553E+00 -.180E-01 -.768E-02 0.376E-02 -.694E-02
0.685E+02 0.170E+03 -.786E+02 -.726E+02 -.175E+03 0.816E+02 0.416E+01 0.510E+01 -.292E+01 -.534E-02 -.552E-02 0.668E-04
-.459E+02 -.115E+03 0.133E+02 0.468E+02 0.119E+03 -.139E+02 -.935E+00 -.426E+01 0.626E+00 -.107E-01 -.198E-01 -.105E-01
0.112E+03 -.163E+03 -.584E+01 -.115E+03 0.169E+03 0.567E+01 0.309E+01 -.642E+01 0.170E+00 0.190E-02 0.459E-02 0.448E-02
-.173E+02 0.290E+02 0.678E+02 0.177E+02 -.319E+02 -.726E+02 -.370E+00 0.289E+01 0.473E+01 0.153E-02 -.135E-03 -.119E-02
-.474E+02 -.339E+02 0.458E+02 0.507E+02 0.359E+02 -.500E+02 -.327E+01 -.203E+01 0.422E+01 -.984E-03 0.152E-02 -.168E-02
-.205E+02 -.491E+02 -.454E+02 0.204E+02 0.522E+02 0.502E+02 0.515E-01 -.305E+01 -.483E+01 -.105E-02 0.213E-02 -.747E-03
-.259E+02 0.755E+02 -.120E+02 0.287E+02 -.804E+02 0.122E+02 -.286E+01 0.492E+01 -.282E+00 -.115E-02 -.133E-02 -.108E-02
0.219E+02 0.894E+01 -.731E+02 -.233E+02 -.741E+01 0.783E+02 0.141E+01 -.153E+01 -.521E+01 -.302E-03 -.174E-02 0.403E-03
0.616E+02 0.370E+02 0.252E+02 -.664E+02 -.378E+02 -.281E+02 0.475E+01 0.761E+00 0.297E+01 -.113E-02 0.117E-03 0.552E-03
-.598E+02 0.460E+01 0.346E+00 0.647E+02 -.580E+01 -.258E+00 -.493E+01 0.120E+01 -.105E+00 -.274E-02 -.200E-02 0.274E-04
0.782E+01 -.379E+02 0.529E+02 -.861E+01 0.404E+02 -.575E+02 0.802E+00 -.255E+01 0.461E+01 -.219E-02 -.261E-02 0.287E-03
0.644E+01 -.461E+02 -.456E+02 -.710E+01 0.493E+02 0.497E+02 0.650E+00 -.324E+01 -.414E+01 -.400E-03 -.304E-02 -.262E-02
0.771E+02 -.137E+02 0.112E+02 -.827E+02 0.132E+02 -.122E+02 0.560E+01 0.496E+00 0.103E+01 -.110E-02 0.287E-03 -.477E-04
0.872E+01 -.504E+02 -.597E+02 -.806E+01 0.529E+02 0.647E+02 -.658E+00 -.258E+01 -.494E+01 -.365E-03 0.351E-03 0.109E-02
-.493E+01 -.589E+02 0.458E+02 0.721E+01 0.621E+02 -.499E+02 -.228E+01 -.317E+01 0.404E+01 0.127E-02 0.139E-02 0.766E-03
-.154E+03 0.119E+03 0.507E+02 0.180E+03 -.126E+03 -.702E+02 -.259E+02 0.753E+01 0.195E+02 -.116E-03 -.227E-01 0.260E-02
0.122E+03 0.169E+03 -.152E+02 -.144E+03 -.205E+03 0.189E+02 0.211E+02 0.365E+02 -.369E+01 -.182E-02 -.480E-02 0.371E-02
0.138E+03 0.540E+02 -.832E+01 -.155E+03 -.822E+02 0.589E+01 0.165E+02 0.282E+02 0.243E+01 0.126E-02 0.840E-03 0.606E-02
-----------------------------------------------------------------------------------------------
-.171E+02 -.591E+02 -.190E+02 0.853E-13 -.128E-12 -.444E-14 0.171E+02 0.592E+02 0.190E+02 -.248E-01 -.425E-01 -.126E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74378 10.23991 10.70564 0.030512 0.003181 -0.004786
6.84868 10.93591 9.36736 -0.025898 -0.026633 0.009023
7.54654 12.07211 9.50029 0.014155 0.008829 -0.014509
5.02026 7.64326 11.25601 -0.017383 -0.025571 0.032451
24.51988 10.14491 9.68041 0.006281 -0.001478 0.017953
3.58577 11.95123 10.54472 -0.004072 -0.002107 0.003394
6.91990 10.36746 8.42981 -0.001215 0.007234 0.006299
8.17256 12.46385 8.69295 -0.002230 0.005476 0.007023
7.53141 12.65670 10.42501 -0.006040 0.007011 0.000647
5.57404 6.69548 11.30915 -0.018198 0.007901 -0.008869
4.74983 7.95799 12.27728 0.009385 -0.006779 -0.010283
4.09710 7.49754 10.67418 0.005774 -0.000249 0.002348
25.61031 9.88174 9.70199 -0.006640 0.001620 -0.017377
24.35823 10.68504 8.71998 0.004853 -0.014623 0.014332
24.38774 10.83278 10.54737 -0.011101 -0.000315 -0.008966
2.50996 11.85254 10.34710 -0.000709 0.003751 -0.007395
3.72371 12.45275 11.51595 0.003780 -0.000535 0.010931
4.04172 12.56784 9.75323 0.007759 0.005575 -0.007097
5.86294 8.60404 10.61399 0.019950 0.017737 -0.016900
23.82788 8.97943 9.79679 0.000119 0.014512 -0.008561
4.14126 10.63359 10.56177 -0.009084 -0.004535 0.000341
-----------------------------------------------------------------------------------
total drift: -0.018408 -0.024150 0.014713
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7474230687 eV
energy without entropy= -111.7286742361 energy(sigma->0) = -111.74117346
d Force = 0.9321127E-05[ 0.754E-06, 0.179E-04] d Energy =-0.4458676E-05 0.138E-04
d Force = 0.1016260E+00[ 0.102E+00, 0.101E+00] d Ewald = 0.1016261E+00-0.814E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 1) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2464219E-04 (-0.1690693E-03)
number of electron 53.9999981 magnetization 1.7409501
augmentation part 2.3921483 magnetization 0.1737692
free energy = -0.111747452586E+03 energy without entropy= -0.111728700105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2881506E-04 (-0.9351260E-05)
number of electron 53.9999981 magnetization 1.7408841
augmentation part 2.3926889 magnetization 0.1800237
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2027
0.2027
free energy = -0.111747481401E+03 energy without entropy= -0.111727906361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 3) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1844272E-04 (-0.7884860E-06)
number of electron 53.9999981 magnetization 1.7409402
augmentation part 2.3924997 magnetization 0.1781851
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2223
0.2490 0.1956
free energy = -0.111747462958E+03 energy without entropy= -0.111728171950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3959253E-04 (-0.1674648E-05)
number of electron 53.9999981 magnetization 1.7410072
augmentation part 2.3928417 magnetization 0.1826471
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7607
0.8954 0.8954 0.4912
free energy = -0.111747423366E+03 energy without entropy= -0.111727608136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 5) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2090995E-04 (-0.5389832E-06)
number of electron 53.9999981 magnetization 1.7409012
augmentation part 2.3930887 magnetization 0.1856244
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
1.8188 1.8188 0.3766 0.3766
free energy = -0.111747444276E+03 energy without entropy= -0.111727254905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5281123E-04 (-0.7535004E-05)
number of electron 53.9999981 magnetization 1.7408554
augmentation part 2.3923033 magnetization 0.1759511
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
1.9421 1.9421 0.7637 0.3821 0.3821
free energy = -0.111747391465E+03 energy without entropy= -0.111728370256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7965987E-04 (-0.5887626E-05)
number of electron 53.9999981 magnetization 1.7408555
augmentation part 2.3922615 magnetization 0.1752684
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0483
1.9016 1.9016 1.0176 0.3826 0.3826 0.7036
free energy = -0.111747471125E+03 energy without entropy= -0.111728539987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1236099E-04 (-0.4968902E-06)
number of electron 53.9999981 magnetization 1.7408366
augmentation part 2.3922921 magnetization 0.1755605
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.0722 2.0722 0.3826 0.3826 1.1252 1.0370 0.6559
free energy = -0.111747483486E+03 energy without entropy= -0.111728510827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3703848E-05 (-0.1089830E-05)
number of electron 53.9999981 magnetization 1.7408366
augmentation part 2.3922921 magnetization 0.1755605
free energy = -0.111747479782E+03 energy without entropy= -0.111728534173E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3566 2 -59.1195 3 -59.3892 4 -60.0069 5 -59.2664
6 -60.1026 7 -42.5200 8 -42.5430 9 -42.5544 10 -42.2519
11 -42.3106 12 -42.2206 13 -42.1542 14 -41.4289 15 -41.5296
16 -42.3621 17 -42.3698 18 -42.3590 19 -81.0694 20 -79.6895
21 -81.1107
E-fermi : -4.5600 XC(G=0): -0.2874 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9451 1.00000
2 -25.4885 1.00000
3 -24.4419 1.00000
4 -19.3755 1.00000
5 -17.5539 1.00000
6 -17.1625 1.00000
7 -15.7121 1.00000
8 -14.7308 1.00000
9 -13.3756 1.00000
10 -12.2707 1.00000
11 -11.9245 1.00000
12 -11.4328 1.00000
13 -11.3554 1.00000
14 -11.1741 1.00000
15 -10.9477 1.00000
16 -10.7199 1.00000
17 -10.3907 1.00000
18 -10.3508 1.00000
19 -9.5401 1.00000
20 -9.0508 1.00000
21 -8.2069 1.00000
22 -7.8664 1.00000
23 -7.8234 1.00000
24 -7.3558 1.00000
25 -7.2703 1.00000
26 -6.4486 1.00000
27 -5.3909 1.00000
28 -4.6601 0.87050
29 -2.1070 -0.00000
30 -0.7367 -0.00000
31 -0.5899 -0.00000
32 -0.3387 -0.00000
33 -0.2330 -0.00000
34 -0.1107 -0.00000
35 -0.0893 -0.00000
36 0.1296 -0.00000
37 0.1642 -0.00000
38 0.2210 -0.00000
39 0.2629 -0.00000
40 0.2970 -0.00000
41 0.3334 -0.00000
42 0.3492 -0.00000
43 0.4203 -0.00000
44 0.4635 -0.00000
45 0.4697 -0.00000
46 0.5211 -0.00000
47 0.5546 -0.00000
48 0.5671 -0.00000
49 0.5752 -0.00000
50 0.6010 -0.00000
51 0.6184 -0.00000
52 0.6532 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8536 1.00000
2 -25.3986 1.00000
3 -23.5482 1.00000
4 -19.3331 1.00000
5 -17.5248 1.00000
6 -17.1425 1.00000
7 -15.3863 1.00000
8 -14.6591 1.00000
9 -13.2756 1.00000
10 -12.2218 1.00000
11 -11.8587 1.00000
12 -11.3753 1.00000
13 -11.3254 1.00000
14 -11.1369 1.00000
15 -10.9324 1.00000
16 -10.3392 1.00000
17 -10.2572 1.00000
18 -10.0690 1.00000
19 -9.1095 1.00000
20 -8.8607 1.00000
21 -8.0244 1.00000
22 -7.7832 1.00000
23 -7.7363 1.00000
24 -7.3064 1.00000
25 -7.1786 1.00000
26 -4.9863 1.00511
27 -4.4580 0.12439
28 -3.1609 -0.00000
29 -2.0327 -0.00000
30 -0.6245 -0.00000
31 -0.4741 -0.00000
32 -0.2767 -0.00000
33 -0.1424 -0.00000
34 -0.0589 -0.00000
35 0.0782 -0.00000
36 0.1734 -0.00000
37 0.2195 -0.00000
38 0.2608 -0.00000
39 0.2883 -0.00000
40 0.3438 -0.00000
41 0.3862 -0.00000
42 0.4016 -0.00000
43 0.4717 -0.00000
44 0.4751 -0.00000
45 0.4929 -0.00000
46 0.5347 -0.00000
47 0.5665 -0.00000
48 0.5776 -0.00000
49 0.5861 -0.00000
50 0.6196 -0.00000
51 0.6410 -0.00000
52 0.6707 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.182 -4.583 -1.688 -1.554 -1.656 0.660 0.499 0.657
-4.583 2.586 1.183 0.964 1.169 -0.419 -0.254 -0.421
-1.688 1.183 5.101 -0.426 -0.461 -1.622 0.140 0.220
-1.554 0.964 -0.426 2.579 -0.502 0.139 -0.579 0.160
-1.656 1.169 -0.461 -0.502 4.993 0.220 0.161 -1.560
0.660 -0.419 -1.622 0.139 0.220 0.543 -0.038 -0.091
0.499 -0.254 0.140 -0.579 0.161 -0.038 0.154 -0.045
0.657 -0.421 0.220 0.160 -1.560 -0.091 -0.045 0.513
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.014 -0.048 0.018 -0.012 -0.018 -0.010
-0.354 0.288 0.068 0.256 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.048 0.256 0.159 0.563 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.001
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1061.63470 1801.23062 172.45949 190.52242 -320.81349 -340.82527
Hartree 1711.81959 2190.10153 1036.00875 99.26147 -262.75941 -240.99261
E(xc) -214.45078 -213.26514 -214.39795 0.70545 0.02770 -0.36261
Local -3339.52594 -4529.38901 -1802.50638 -283.29760 582.60069 573.45214
n-local -86.00377 -84.45028 -95.24797 -1.74713 -2.76057 -1.87222
augment 13.16939 12.11201 16.51293 0.25919 0.48540 0.49929
Kinetic 849.11718 819.87534 882.76526 -5.58996 3.14082 10.03142
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2954812 -2.8407862 -3.4617294 0.1138413 -0.0788494 -0.0698678
in kB -0.4399954 -0.3792869 -0.4621920 0.0151995 -0.0105276 -0.0093284
external PRESSURE = -0.4271581 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.970E+02 -.597E+02 -.817E+02 0.978E+02 0.604E+02 0.799E+02 -.758E+00 -.622E+00 0.182E+01 -.193E-04 -.319E-03 -.137E-03
-.474E+02 0.315E+02 0.742E+02 0.458E+02 -.331E+02 -.732E+02 0.161E+01 0.162E+01 -.103E+01 0.589E-03 0.233E-03 -.573E-03
-.122E+03 -.130E+03 0.193E+02 0.123E+03 0.130E+03 -.193E+02 -.682E+00 -.553E+00 -.144E-01 0.405E-03 0.124E-03 -.153E-03
0.684E+02 0.170E+03 -.786E+02 -.726E+02 -.175E+03 0.815E+02 0.416E+01 0.510E+01 -.292E+01 -.322E-03 -.786E-03 0.235E-03
-.459E+02 -.115E+03 0.134E+02 0.468E+02 0.119E+03 -.140E+02 -.936E+00 -.426E+01 0.624E+00 -.252E-03 -.992E-03 -.710E-03
0.112E+03 -.163E+03 -.585E+01 -.115E+03 0.169E+03 0.568E+01 0.309E+01 -.641E+01 0.170E+00 -.449E-03 0.247E-03 -.958E-04
-.173E+02 0.290E+02 0.678E+02 0.177E+02 -.319E+02 -.726E+02 -.371E+00 0.289E+01 0.473E+01 0.846E-04 -.391E-04 -.154E-03
-.474E+02 -.339E+02 0.458E+02 0.507E+02 0.359E+02 -.500E+02 -.327E+01 -.203E+01 0.422E+01 0.127E-03 0.819E-04 -.106E-03
-.205E+02 -.491E+02 -.454E+02 0.204E+02 0.522E+02 0.502E+02 0.519E-01 -.305E+01 -.483E+01 0.120E-03 0.116E-03 0.765E-05
-.259E+02 0.755E+02 -.119E+02 0.287E+02 -.805E+02 0.122E+02 -.286E+01 0.492E+01 -.279E+00 -.499E-04 -.164E-03 0.466E-04
0.219E+02 0.894E+01 -.732E+02 -.233E+02 -.741E+01 0.784E+02 0.141E+01 -.153E+01 -.521E+01 -.723E-04 -.185E-03 0.120E-03
0.616E+02 0.370E+02 0.252E+02 -.664E+02 -.378E+02 -.281E+02 0.475E+01 0.758E+00 0.297E+01 -.897E-04 -.153E-03 0.566E-04
-.598E+02 0.460E+01 0.336E+00 0.647E+02 -.580E+01 -.247E+00 -.493E+01 0.120E+01 -.107E+00 -.257E-03 -.838E-04 -.791E-04
0.782E+01 -.379E+02 0.529E+02 -.862E+01 0.404E+02 -.575E+02 0.802E+00 -.255E+01 0.461E+01 -.153E-04 -.221E-03 0.126E-03
0.644E+01 -.461E+02 -.456E+02 -.710E+01 0.493E+02 0.497E+02 0.650E+00 -.324E+01 -.414E+01 -.242E-04 -.194E-03 -.199E-03
0.771E+02 -.137E+02 0.112E+02 -.826E+02 0.132E+02 -.122E+02 0.560E+01 0.496E+00 0.103E+01 -.184E-03 0.107E-04 -.308E-04
0.874E+01 -.504E+02 -.597E+02 -.808E+01 0.529E+02 0.647E+02 -.657E+00 -.258E+01 -.494E+01 -.952E-04 0.108E-03 0.110E-03
-.494E+01 -.589E+02 0.458E+02 0.722E+01 0.621E+02 -.498E+02 -.228E+01 -.317E+01 0.404E+01 -.324E-04 0.119E-03 -.858E-04
-.154E+03 0.119E+03 0.506E+02 0.180E+03 -.126E+03 -.702E+02 -.259E+02 0.754E+01 0.195E+02 -.439E-03 -.158E-02 0.384E-03
0.122E+03 0.169E+03 -.152E+02 -.144E+03 -.205E+03 0.189E+02 0.211E+02 0.365E+02 -.370E+01 0.465E-03 0.485E-03 -.215E-03
0.138E+03 0.540E+02 -.833E+01 -.155E+03 -.822E+02 0.590E+01 0.165E+02 0.282E+02 0.243E+01 -.337E-03 -.542E-03 -.266E-03
-----------------------------------------------------------------------------------------------
-.171E+02 -.592E+02 -.190E+02 0.853E-13 0.128E-12 -.293E-13 0.171E+02 0.592E+02 0.190E+02 -.847E-03 -.374E-02 -.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74408 10.23993 10.70564 0.024236 -0.000687 -0.003853
6.84868 10.93579 9.36740 -0.018951 -0.018725 0.007177
7.54637 12.07221 9.50013 0.009296 0.008464 -0.010178
5.02011 7.64313 11.25614 -0.013155 -0.017712 0.021405
24.51982 10.14485 9.68024 0.005488 -0.005534 0.015118
3.58598 11.95118 10.54489 -0.004724 0.000734 0.002610
6.92012 10.36738 8.42989 -0.001857 0.005876 0.005644
8.17230 12.46412 8.69282 -0.002545 0.004997 0.006232
7.53110 12.65695 10.42492 -0.006174 0.004843 -0.003126
5.57366 6.69534 11.30861 -0.016180 0.004452 -0.007991
4.75021 7.95771 12.27734 0.007651 -0.005129 -0.004383
4.09686 7.49801 10.67438 0.005112 -0.000459 0.002609
25.61022 9.88174 9.70209 -0.005813 0.001961 -0.018234
24.35800 10.68503 8.71991 0.005222 -0.015118 0.014277
24.38773 10.83258 10.54716 -0.012066 0.003107 -0.005908
2.51017 11.85258 10.34688 0.000428 0.004066 -0.006773
3.72362 12.45256 11.51627 0.003572 -0.000966 0.009761
4.04217 12.56799 9.75358 0.007036 0.004374 -0.005350
5.86308 8.60406 10.61397 0.017017 0.012137 -0.012297
23.82784 8.97942 9.79684 0.000314 0.015548 -0.008938
4.14138 10.63357 10.56189 -0.003907 -0.006227 0.002198
-----------------------------------------------------------------------------------
total drift: -0.016908 -0.025303 0.013837
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7474797817 eV
energy without entropy= -111.7285341733 energy(sigma->0) = -111.74116458
d Force = 0.4262475E-04[ 0.383E-04, 0.469E-04] d Energy = 0.5671304E-04-0.141E-04
d Force = 0.1157492E-01[ 0.116E-01, 0.115E-01] d Ewald = 0.1157491E-01 0.437E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000057 1 .order -0.000043 -0.000047 -0.000038
(g-gl).g = 0.336E-03 g.g = 0.437E-03 gl.gl = 0.937E-03
g(Force) = 0.437E-03 g(Stress)= 0.000E+00 ortho =-0.824E-05
gamma = 0.35809
trial = 0.10815
opt step = 0.43258 (harmonic = 0.58705) maximal distance =0.00187903
next E = -111.747550 (d E = -0.00013)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5568211E-04 (-0.1521616E-02)
number of electron 53.9999982 magnetization 1.7408934
augmentation part 2.3921143 magnetization 0.1748233
free energy = -0.111747539168E+03 energy without entropy= -0.111728663059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1742268E-04 (-0.3012108E-04)
number of electron 53.9999982 magnetization 1.7408304
augmentation part 2.3922047 magnetization 0.1767831
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4768
0.4768
free energy = -0.111747556590E+03 energy without entropy= -0.111728409480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1372661E-05 (-0.3283515E-05)
number of electron 53.9999982 magnetization 1.7408304
augmentation part 2.3922047 magnetization 0.1767831
free energy = -0.111747555218E+03 energy without entropy= -0.111728757902E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3563 2 -59.1199 3 -59.3909 4 -60.0076 5 -59.2660
6 -60.1009 7 -42.5212 8 -42.5447 9 -42.5504 10 -42.2574
11 -42.3191 12 -42.2232 13 -42.1543 14 -41.4295 15 -41.5325
16 -42.3577 17 -42.3691 18 -42.3555 19 -81.0668 20 -79.6884
21 -81.1087
E-fermi : -4.5601 XC(G=0): -0.2891 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 -25.4835 1.00000
3 -24.4421 1.00000
4 -19.3752 1.00000
5 -17.5530 1.00000
6 -17.1631 1.00000
7 -15.7129 1.00000
8 -14.7322 1.00000
9 -13.3737 1.00000
10 -12.2679 1.00000
11 -11.9248 1.00000
12 -11.4317 1.00000
13 -11.3543 1.00000
14 -11.1735 1.00000
15 -10.9464 1.00000
16 -10.7206 1.00000
17 -10.3890 1.00000
18 -10.3523 1.00000
19 -9.5397 1.00000
20 -9.0514 1.00000
21 -8.2088 1.00000
22 -7.8668 1.00000
23 -7.8237 1.00000
24 -7.3562 1.00000
25 -7.2692 1.00000
26 -6.4474 1.00000
27 -5.3903 1.00000
28 -4.6605 0.87100
29 -2.1096 -0.00000
30 -0.7361 -0.00000
31 -0.5902 -0.00000
32 -0.3371 -0.00000
33 -0.2321 -0.00000
34 -0.1081 -0.00000
35 -0.0919 -0.00000
36 0.1309 -0.00000
37 0.1648 -0.00000
38 0.2211 -0.00000
39 0.2626 -0.00000
40 0.2985 -0.00000
41 0.3359 -0.00000
42 0.3503 -0.00000
43 0.4186 -0.00000
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46 0.5230 -0.00000
47 0.5529 -0.00000
48 0.5720 -0.00000
49 0.5753 -0.00000
50 0.6010 -0.00000
51 0.6198 -0.00000
52 0.6523 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8490 1.00000
2 -25.3936 1.00000
3 -23.5489 1.00000
4 -19.3328 1.00000
5 -17.5239 1.00000
6 -17.1431 1.00000
7 -15.3871 1.00000
8 -14.6605 1.00000
9 -13.2736 1.00000
10 -12.2190 1.00000
11 -11.8589 1.00000
12 -11.3743 1.00000
13 -11.3241 1.00000
14 -11.1365 1.00000
15 -10.9311 1.00000
16 -10.3375 1.00000
17 -10.2590 1.00000
18 -10.0696 1.00000
19 -9.1092 1.00000
20 -8.8613 1.00000
21 -8.0268 1.00000
22 -7.7835 1.00000
23 -7.7362 1.00000
24 -7.3067 1.00000
25 -7.1776 1.00000
26 -4.9855 1.00520
27 -4.4579 0.12380
28 -3.1617 -0.00000
29 -2.0351 -0.00000
30 -0.6250 -0.00000
31 -0.4758 -0.00000
32 -0.2781 -0.00000
33 -0.1439 -0.00000
34 -0.0607 -0.00000
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36 0.1708 -0.00000
37 0.2173 -0.00000
38 0.2603 -0.00000
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42 0.3965 -0.00000
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46 0.5357 -0.00000
47 0.5642 -0.00000
48 0.5740 -0.00000
49 0.5832 -0.00000
50 0.6206 -0.00000
51 0.6409 -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
19.733 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
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-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.180 -4.582 -1.689 -1.555 -1.650 0.661 0.499 0.655
-4.582 2.585 1.183 0.965 1.165 -0.419 -0.255 -0.419
-1.689 1.183 5.101 -0.427 -0.458 -1.622 0.140 0.219
-1.555 0.965 -0.427 2.581 -0.505 0.139 -0.580 0.161
-1.650 1.165 -0.458 -0.505 4.989 0.219 0.162 -1.558
0.661 -0.419 -1.622 0.139 0.219 0.542 -0.038 -0.091
0.499 -0.255 0.140 -0.580 0.162 -0.038 0.154 -0.045
0.655 -0.419 0.219 0.161 -1.558 -0.091 -0.045 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.014 -0.048 0.018 -0.012 -0.018 -0.010
-0.354 0.288 0.068 0.256 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.048 0.256 0.159 0.562 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
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-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1061.30261 1801.41127 172.57566 190.50570 -320.88351 -341.11990
Hartree 1711.64398 2190.26002 1036.05335 99.31096 -262.85386 -241.12696
E(xc) -214.45031 -213.26430 -214.39794 0.70452 0.02709 -0.36190
Local -3339.05136 -4529.72935 -1802.65771 -283.36362 582.82962 573.76866
n-local -86.00171 -84.44343 -95.23155 -1.73626 -2.75074 -1.90959
augment 13.16820 12.10925 16.50880 0.25939 0.47943 0.51177
Kinetic 849.12444 819.85974 882.75080 -5.58902 3.10074 10.14358
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3199972 -2.8526624 -3.4544375 0.0916769 -0.0512315 -0.0943528
in kB -0.4432687 -0.3808726 -0.4612184 0.0122402 -0.0068402 -0.0125975
external PRESSURE = -0.4284532 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.970E+02 -.597E+02 -.818E+02 0.978E+02 0.603E+02 0.800E+02 -.787E+00 -.618E+00 0.183E+01 -.633E-03 -.847E-03 -.135E-02
-.475E+02 0.315E+02 0.742E+02 0.459E+02 -.331E+02 -.732E+02 0.162E+01 0.163E+01 -.104E+01 0.464E-02 0.505E-02 -.556E-02
-.122E+03 -.130E+03 0.194E+02 0.123E+03 0.130E+03 -.194E+02 -.683E+00 -.551E+00 -.429E-02 0.927E-02 -.390E-02 0.303E-02
0.684E+02 0.169E+03 -.785E+02 -.725E+02 -.175E+03 0.814E+02 0.416E+01 0.510E+01 -.294E+01 0.231E-02 -.188E-02 -.100E-02
-.459E+02 -.115E+03 0.135E+02 0.468E+02 0.119E+03 -.141E+02 -.938E+00 -.426E+01 0.632E+00 -.157E-02 -.616E-02 0.119E-01
0.112E+03 -.163E+03 -.587E+01 -.115E+03 0.169E+03 0.571E+01 0.309E+01 -.641E+01 0.168E+00 -.993E-02 0.306E-02 -.675E-02
-.173E+02 0.290E+02 0.678E+02 0.177E+02 -.319E+02 -.726E+02 -.374E+00 0.289E+01 0.474E+01 -.186E-04 0.534E-03 -.144E-02
-.474E+02 -.339E+02 0.458E+02 0.507E+02 0.359E+02 -.500E+02 -.327E+01 -.204E+01 0.422E+01 0.198E-02 -.919E-03 0.414E-03
-.204E+02 -.492E+02 -.454E+02 0.204E+02 0.522E+02 0.502E+02 0.537E-01 -.305E+01 -.482E+01 0.227E-02 -.796E-03 0.154E-03
-.258E+02 0.756E+02 -.118E+02 0.287E+02 -.805E+02 0.121E+02 -.286E+01 0.493E+01 -.269E+00 0.148E-02 -.113E-02 0.145E-02
0.218E+02 0.895E+01 -.732E+02 -.232E+02 -.741E+01 0.784E+02 0.141E+01 -.154E+01 -.522E+01 -.114E-02 0.151E-03 0.150E-02
0.617E+02 0.369E+02 0.252E+02 -.664E+02 -.377E+02 -.281E+02 0.476E+01 0.749E+00 0.297E+01 -.497E-03 -.199E-02 -.961E-03
-.598E+02 0.459E+01 0.308E+00 0.647E+02 -.579E+01 -.215E+00 -.494E+01 0.120E+01 -.111E+00 -.126E-02 -.265E-03 0.212E-03
0.785E+01 -.379E+02 0.529E+02 -.865E+01 0.404E+02 -.575E+02 0.805E+00 -.256E+01 0.461E+01 0.116E-02 -.669E-03 0.191E-02
0.643E+01 -.461E+02 -.456E+02 -.709E+01 0.494E+02 0.498E+02 0.649E+00 -.324E+01 -.415E+01 -.611E-03 -.549E-03 0.999E-03
0.770E+02 -.137E+02 0.112E+02 -.826E+02 0.132E+02 -.123E+02 0.559E+01 0.494E+00 0.103E+01 -.794E-03 0.387E-03 -.184E-03
0.878E+01 -.503E+02 -.598E+02 -.813E+01 0.529E+02 0.647E+02 -.652E+00 -.258E+01 -.494E+01 -.135E-02 0.123E-02 -.986E-03
-.496E+01 -.589E+02 0.457E+02 0.725E+01 0.621E+02 -.498E+02 -.228E+01 -.317E+01 0.403E+01 -.267E-02 -.704E-04 -.151E-02
-.154E+03 0.119E+03 0.505E+02 0.180E+03 -.126E+03 -.701E+02 -.259E+02 0.758E+01 0.195E+02 -.141E-01 -.130E-01 0.490E-02
0.122E+03 0.169E+03 -.153E+02 -.144E+03 -.205E+03 0.190E+02 0.211E+02 0.365E+02 -.372E+01 0.410E-02 0.542E-03 -.122E-02
0.138E+03 0.540E+02 -.836E+01 -.155E+03 -.823E+02 0.595E+01 0.165E+02 0.282E+02 0.243E+01 -.115E-01 0.796E-03 -.116E-01
-----------------------------------------------------------------------------------------------
-.171E+02 -.593E+02 -.190E+02 0.284E-13 -.711E-13 0.115E-13 0.171E+02 0.593E+02 0.190E+02 -.188E-01 -.204E-01 -.604E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74500 10.23998 10.70565 0.004389 -0.004909 0.004326
6.84867 10.93541 9.36755 -0.003549 -0.001381 -0.000666
7.54588 12.07249 9.49964 0.000975 0.009142 0.004526
5.01968 7.64274 11.25653 0.000819 0.005552 -0.011504
24.51963 10.14468 9.67973 0.005152 -0.009371 0.005387
3.58659 11.95103 10.54540 -0.006103 0.008374 -0.000282
6.92078 10.36716 8.43013 -0.003117 0.002320 0.003295
8.17152 12.46493 8.69241 -0.002890 0.003040 0.004804
7.53017 12.65769 10.42466 -0.005866 -0.002082 -0.014174
5.57250 6.69493 11.30697 -0.010224 -0.005619 -0.005668
4.75135 7.95684 12.27751 0.003253 -0.000204 0.013450
4.09613 7.49942 10.67499 0.003155 -0.001162 0.003446
25.60996 9.88176 9.70237 -0.002714 0.001740 -0.018806
24.35730 10.68498 8.71967 0.006220 -0.014298 0.013073
24.38770 10.83200 10.54655 -0.013182 0.010360 0.003489
2.51083 11.85268 10.34619 0.004424 0.004685 -0.005145
3.72337 12.45198 11.51724 0.003200 -0.002014 0.006869
4.04353 12.56842 9.75462 0.004980 0.000914 -0.000360
5.86349 8.60409 10.61391 0.006258 -0.004055 -0.001339
23.82771 8.97939 9.79700 -0.002841 0.010143 -0.007756
4.14174 10.63350 10.56225 0.007662 -0.011176 0.003033
-----------------------------------------------------------------------------------
total drift: -0.018672 -0.024704 0.012728
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7475552177 eV
energy without entropy= -111.7287579020 energy(sigma->0) = -111.74128945
d Force = 0.7426911E-04[ 0.336E-04, 0.115E-03] d Energy = 0.7543597E-04-0.117E-05
d Force = 0.3526551E-01[ 0.357E-01, 0.349E-01] d Ewald = 0.3526539E-01 0.116E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1206977E-05 (-0.2602114E-03)
number of electron 53.9999983 magnetization 1.7409608
augmentation part 2.3919771 magnetization 0.1743100
free energy = -0.111747555383E+03 energy without entropy= -0.111728745201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3661344E-06 (-0.1285452E-04)
number of electron 53.9999983 magnetization 1.7409272
augmentation part 2.3922570 magnetization 0.1775708
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2180
0.2180
free energy = -0.111747555017E+03 energy without entropy= -0.111728306489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 3) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.2500882E-04 (-0.9103739E-06)
number of electron 53.9999983 magnetization 1.7409286
augmentation part 2.3921408 magnetization 0.1764714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1904
0.1904 0.1904
free energy = -0.111747530008E+03 energy without entropy= -0.111728447506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1586593E-04 (-0.1410374E-06)
number of electron 53.9999983 magnetization 1.7411420
augmentation part 2.3921259 magnetization 0.1764410
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9823
1.2496 1.2496 0.4478
free energy = -0.111747514142E+03 energy without entropy= -0.111728456655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2854741E-04 (-0.3885744E-05)
number of electron 53.9999983 magnetization 1.7409046
augmentation part 2.3931743 magnetization 0.1891140
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
2.5997 2.5997 0.3618 0.3618
free energy = -0.111747542690E+03 energy without entropy= -0.111726934924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2534479E-03 (-0.3076138E-04)
number of electron 53.9999983 magnetization 1.7409076
augmentation part 2.3921575 magnetization 0.1777491
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
2.3706 2.3706 0.5668 0.3670 0.3670
free energy = -0.111747289242E+03 energy without entropy= -0.111728087450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 7) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2171592E-03 (-0.7482903E-05)
number of electron 53.9999983 magnetization 1.7409599
augmentation part 2.3920072 magnetization 0.1752277
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
1.8497 1.8497 1.5472 0.7182 0.3714 0.3714
free energy = -0.111747506401E+03 energy without entropy= -0.111728605766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2830125E-04 (-0.7370009E-05)
number of electron 53.9999983 magnetization 1.7409645
augmentation part 2.3921034 magnetization 0.1758944
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
2.1091 2.1091 2.2232 0.3707 0.3707 0.7889 0.6830
free energy = -0.111747534702E+03 energy without entropy= -0.111728530555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 9) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.6635930E-05 (-0.6860615E-05)
number of electron 53.9999983 magnetization 1.7409645
augmentation part 2.3921034 magnetization 0.1758944
free energy = -0.111747528066E+03 energy without entropy= -0.111728601566E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3548 2 -59.1194 3 -59.3916 4 -60.0063 5 -59.2657
6 -60.1002 7 -42.5213 8 -42.5447 9 -42.5493 10 -42.2599
11 -42.3221 12 -42.2237 13 -42.1544 14 -41.4226 15 -41.5435
16 -42.3578 17 -42.3659 18 -42.3537 19 -81.0652 20 -79.6893
21 -81.1072
E-fermi : -4.5598 XC(G=0): -0.2822 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9381 1.00000
2 -25.4807 1.00000
3 -24.4435 1.00000
4 -19.3750 1.00000
5 -17.5519 1.00000
6 -17.1625 1.00000
7 -15.7140 1.00000
8 -14.7322 1.00000
9 -13.3723 1.00000
10 -12.2660 1.00000
11 -11.9244 1.00000
12 -11.4304 1.00000
13 -11.3533 1.00000
14 -11.1725 1.00000
15 -10.9453 1.00000
16 -10.7216 1.00000
17 -10.3880 1.00000
18 -10.3537 1.00000
19 -9.5405 1.00000
20 -9.0510 1.00000
21 -8.2088 1.00000
22 -7.8661 1.00000
23 -7.8232 1.00000
24 -7.3558 1.00000
25 -7.2679 1.00000
26 -6.4488 1.00000
27 -5.3910 1.00000
28 -4.6600 0.87061
29 -2.1101 -0.00000
30 -0.7342 -0.00000
31 -0.5898 -0.00000
32 -0.3342 -0.00000
33 -0.2289 -0.00000
34 -0.1029 -0.00000
35 -0.0935 -0.00000
36 0.1310 -0.00000
37 0.1658 -0.00000
38 0.2224 -0.00000
39 0.2655 -0.00000
40 0.2989 -0.00000
41 0.3410 -0.00000
42 0.3569 -0.00000
43 0.4299 -0.00000
44 0.4725 -0.00000
45 0.4792 -0.00000
46 0.5278 -0.00000
47 0.5610 -0.00000
48 0.5774 -0.00000
49 0.5863 -0.00000
50 0.6042 -0.00000
51 0.6201 -0.00000
52 0.6581 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8464 1.00000
2 -25.3908 1.00000
3 -23.5498 1.00000
4 -19.3326 1.00000
5 -17.5229 1.00000
6 -17.1425 1.00000
7 -15.3880 1.00000
8 -14.6605 1.00000
9 -13.2721 1.00000
10 -12.2170 1.00000
11 -11.8586 1.00000
12 -11.3731 1.00000
13 -11.3230 1.00000
14 -11.1356 1.00000
15 -10.9300 1.00000
16 -10.3364 1.00000
17 -10.2600 1.00000
18 -10.0705 1.00000
19 -9.1098 1.00000
20 -8.8609 1.00000
21 -8.0267 1.00000
22 -7.7827 1.00000
23 -7.7356 1.00000
24 -7.3062 1.00000
25 -7.1762 1.00000
26 -4.9861 1.00510
27 -4.4577 0.12429
28 -3.1605 -0.00000
29 -2.0356 -0.00000
30 -0.6245 -0.00000
31 -0.4785 -0.00000
32 -0.2805 -0.00000
33 -0.1451 -0.00000
34 -0.0621 -0.00000
35 0.0710 -0.00000
36 0.1793 -0.00000
37 0.2136 -0.00000
38 0.2665 -0.00000
39 0.2845 -0.00000
40 0.3513 -0.00000
41 0.3845 -0.00000
42 0.3992 -0.00000
43 0.4697 -0.00000
44 0.4781 -0.00000
45 0.4957 -0.00000
46 0.5418 -0.00000
47 0.5707 -0.00000
48 0.5808 -0.00000
49 0.5876 -0.00000
50 0.6298 -0.00000
51 0.6470 -0.00000
52 0.6807 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.179 -4.581 -1.688 -1.557 -1.647 0.661 0.500 0.654
-4.581 2.584 1.183 0.965 1.163 -0.419 -0.255 -0.419
-1.688 1.183 5.101 -0.427 -0.456 -1.622 0.140 0.219
-1.557 0.965 -0.427 2.582 -0.506 0.139 -0.580 0.162
-1.647 1.163 -0.456 -0.506 4.988 0.219 0.162 -1.558
0.661 -0.419 -1.622 0.139 0.219 0.543 -0.038 -0.090
0.500 -0.255 0.140 -0.580 0.162 -0.038 0.154 -0.045
0.654 -0.419 0.219 0.162 -1.558 -0.090 -0.045 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.256 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.159 0.563 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1061.16496 1801.48583 172.62392 190.49871 -320.91251 -341.24174
Hartree 1711.60293 2190.29042 1036.04257 99.33191 -262.89516 -241.16696
E(xc) -214.45012 -213.26434 -214.39813 0.70422 0.02579 -0.35950
Local -3338.89430 -4529.82638 -1802.66698 -283.38828 582.93508 573.87242
n-local -86.01084 -84.44696 -95.23107 -1.72974 -2.74256 -1.93223
augment 13.17159 12.11024 16.50829 0.25863 0.47363 0.52318
Kinetic 849.14798 819.85888 882.73894 -5.59639 3.05371 10.22266
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3236605 -2.8481596 -3.4383166 0.0790587 -0.0620204 -0.0821862
in kB -0.4437578 -0.3802714 -0.4590661 0.0105555 -0.0082806 -0.0109731
external PRESSURE = -0.4276984 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.970E+02 -.597E+02 -.818E+02 0.978E+02 0.603E+02 0.800E+02 -.797E+00 -.616E+00 0.184E+01 -.150E-03 -.194E-03 0.365E-03
-.476E+02 0.315E+02 0.742E+02 0.460E+02 -.331E+02 -.732E+02 0.163E+01 0.164E+01 -.104E+01 0.203E-03 -.337E-03 -.680E-03
-.122E+03 -.130E+03 0.194E+02 0.123E+03 0.130E+03 -.194E+02 -.686E+00 -.548E+00 -.132E-02 -.147E-03 0.164E-02 -.104E-02
0.684E+02 0.169E+03 -.785E+02 -.725E+02 -.174E+03 0.814E+02 0.416E+01 0.510E+01 -.294E+01 -.880E-03 -.161E-02 0.118E-02
-.459E+02 -.115E+03 0.136E+02 0.469E+02 0.119E+03 -.142E+02 -.938E+00 -.426E+01 0.644E+00 -.157E-02 -.197E-02 -.569E-03
0.112E+03 -.163E+03 -.589E+01 -.115E+03 0.169E+03 0.572E+01 0.309E+01 -.641E+01 0.165E+00 0.456E-03 -.378E-03 0.649E-03
-.174E+02 0.290E+02 0.678E+02 0.177E+02 -.319E+02 -.726E+02 -.376E+00 0.289E+01 0.474E+01 0.987E-04 -.846E-04 -.209E-03
-.474E+02 -.339E+02 0.458E+02 0.507E+02 0.360E+02 -.500E+02 -.327E+01 -.204E+01 0.422E+01 0.626E-04 0.254E-03 -.249E-03
-.204E+02 -.492E+02 -.454E+02 0.204E+02 0.522E+02 0.502E+02 0.549E-01 -.305E+01 -.482E+01 0.200E-04 0.343E-03 0.626E-05
-.258E+02 0.756E+02 -.118E+02 0.287E+02 -.805E+02 0.120E+02 -.286E+01 0.494E+01 -.264E+00 -.158E-03 -.108E-03 0.245E-03
0.218E+02 0.895E+01 -.732E+02 -.232E+02 -.741E+01 0.785E+02 0.140E+01 -.154E+01 -.523E+01 -.138E-03 -.284E-03 0.309E-04
0.617E+02 0.369E+02 0.251E+02 -.664E+02 -.376E+02 -.281E+02 0.476E+01 0.744E+00 0.297E+01 0.240E-04 -.365E-03 0.224E-03
-.598E+02 0.459E+01 0.297E+00 0.647E+02 -.579E+01 -.202E+00 -.494E+01 0.120E+01 -.112E+00 -.420E-03 -.126E-03 0.173E-03
0.786E+01 -.379E+02 0.529E+02 -.866E+01 0.404E+02 -.575E+02 0.807E+00 -.256E+01 0.461E+01 -.217E-03 -.324E-03 0.358E-03
0.643E+01 -.461E+02 -.456E+02 -.709E+01 0.494E+02 0.498E+02 0.649E+00 -.324E+01 -.415E+01 -.671E-04 -.272E-03 -.114E-03
0.770E+02 -.137E+02 0.113E+02 -.826E+02 0.132E+02 -.123E+02 0.559E+01 0.494E+00 0.104E+01 -.109E-03 -.100E-03 0.109E-03
0.880E+01 -.503E+02 -.598E+02 -.815E+01 0.529E+02 0.647E+02 -.650E+00 -.258E+01 -.494E+01 0.875E-04 -.453E-04 0.449E-04
-.498E+01 -.589E+02 0.457E+02 0.726E+01 0.621E+02 -.497E+02 -.228E+01 -.317E+01 0.403E+01 0.532E-04 0.260E-04 -.440E-04
-.154E+03 0.119E+03 0.505E+02 0.180E+03 -.126E+03 -.700E+02 -.258E+02 0.759E+01 0.195E+02 0.375E-03 -.110E-02 0.452E-03
0.122E+03 0.169E+03 -.153E+02 -.144E+03 -.205E+03 0.191E+02 0.211E+02 0.365E+02 -.373E+01 -.917E-03 0.975E-03 0.634E-03
0.138E+03 0.541E+02 -.839E+01 -.155E+03 -.823E+02 0.597E+01 0.165E+02 0.283E+02 0.243E+01 -.369E-03 0.128E-03 0.148E-02
-----------------------------------------------------------------------------------------------
-.171E+02 -.593E+02 -.190E+02 0.568E-13 -.284E-13 0.711E-14 0.171E+02 0.593E+02 0.190E+02 -.376E-02 -.394E-02 0.305E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74537 10.24000 10.70566 -0.004825 -0.007969 0.006403
6.84867 10.93526 9.36761 0.003427 0.007606 -0.003735
7.54567 12.07260 9.49945 -0.001391 0.007935 0.011428
5.01950 7.64258 11.25669 0.007532 0.015804 -0.026007
24.51955 10.14461 9.67952 0.007268 -0.011554 0.000392
3.58685 11.95097 10.54560 -0.008173 0.011511 -0.002073
6.92105 10.36707 8.43023 -0.003658 0.000746 0.002106
8.17120 12.46527 8.69224 -0.002930 0.002129 0.004419
7.52979 12.65799 10.42455 -0.005668 -0.005464 -0.019273
5.57202 6.69477 11.30630 -0.007305 -0.010669 -0.004904
4.75182 7.95649 12.27758 0.001148 0.002285 0.022259
4.09583 7.50000 10.67524 0.001492 -0.001293 0.003276
25.60985 9.88177 9.70249 -0.001358 0.002141 -0.018306
24.35701 10.68496 8.71957 0.005680 -0.011920 0.011893
24.38769 10.83175 10.54630 -0.013697 0.011979 0.007027
2.51109 11.85272 10.34591 0.006612 0.005078 -0.004619
3.72327 12.45174 11.51764 0.002528 -0.002165 0.005784
4.04408 12.56860 9.75506 0.003719 -0.000637 0.001934
5.86366 8.60410 10.61388 0.000535 -0.011279 0.004491
23.82766 8.97937 9.79707 -0.004116 0.009019 -0.005822
4.14189 10.63347 10.56240 0.013180 -0.013284 0.003327
-----------------------------------------------------------------------------------
total drift: -0.016948 -0.025175 0.012226
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7475280665 eV
energy without entropy= -111.7286015660 energy(sigma->0) = -111.74121923
d Force = 0.6240638E-05[-0.144E-05, 0.139E-04] d Energy =-0.2715116E-04 0.334E-04
d Force = 0.1483489E-01[ 0.149E-01, 0.148E-01] d Ewald = 0.1483488E-01 0.822E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1573496E-04 (-0.3104059E-03)
number of electron 53.9999983 magnetization 1.7408814
augmentation part 2.3921174 magnetization 0.1767031
free energy = -0.111747550437E+03 energy without entropy= -0.111728466493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3957867E-04 (-0.6515259E-05)
number of electron 53.9999983 magnetization 1.7409435
augmentation part 2.3918363 magnetization 0.1735477
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3553
0.3553
free energy = -0.111747590016E+03 energy without entropy= -0.111728955711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 3) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5877715E-05 (-0.4987886E-06)
number of electron 53.9999983 magnetization 1.7409435
augmentation part 2.3918363 magnetization 0.1735477
free energy = -0.111747595894E+03 energy without entropy= -0.111728770859E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3550 2 -59.1196 3 -59.3919 4 -60.0066 5 -59.2656
6 -60.0999 7 -42.5221 8 -42.5449 9 -42.5509 10 -42.2600
11 -42.3210 12 -42.2254 13 -42.1559 14 -41.4261 15 -41.5384
16 -42.3576 17 -42.3660 18 -42.3531 19 -81.0653 20 -79.6898
21 -81.1066
E-fermi : -4.5600 XC(G=0): -0.2850 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9369 1.00000
2 -25.4795 1.00000
3 -24.4452 1.00000
4 -19.3749 1.00000
5 -17.5518 1.00000
6 -17.1626 1.00000
7 -15.7140 1.00000
8 -14.7332 1.00000
9 -13.3718 1.00000
10 -12.2651 1.00000
11 -11.9245 1.00000
12 -11.4300 1.00000
13 -11.3530 1.00000
14 -11.1722 1.00000
15 -10.9448 1.00000
16 -10.7229 1.00000
17 -10.3882 1.00000
18 -10.3537 1.00000
19 -9.5410 1.00000
20 -9.0517 1.00000
21 -8.2091 1.00000
22 -7.8664 1.00000
23 -7.8235 1.00000
24 -7.3559 1.00000
25 -7.2680 1.00000
26 -6.4489 1.00000
27 -5.3905 1.00000
28 -4.6603 0.87101
29 -2.1110 -0.00000
30 -0.7351 -0.00000
31 -0.5909 -0.00000
32 -0.3358 -0.00000
33 -0.2324 -0.00000
34 -0.1071 -0.00000
35 -0.0943 -0.00000
36 0.1350 -0.00000
37 0.1673 -0.00000
38 0.2237 -0.00000
39 0.2677 -0.00000
40 0.2997 -0.00000
41 0.3453 -0.00000
42 0.3537 -0.00000
43 0.4241 -0.00000
44 0.4667 -0.00000
45 0.4766 -0.00000
46 0.5307 -0.00000
47 0.5621 -0.00000
48 0.5769 -0.00000
49 0.5845 -0.00000
50 0.6076 -0.00000
51 0.6239 -0.00000
52 0.6620 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8452 1.00000
2 -25.3895 1.00000
3 -23.5516 1.00000
4 -19.3325 1.00000
5 -17.5227 1.00000
6 -17.1426 1.00000
7 -15.3880 1.00000
8 -14.6614 1.00000
9 -13.2715 1.00000
10 -12.2162 1.00000
11 -11.8587 1.00000
12 -11.3726 1.00000
13 -11.3228 1.00000
14 -11.1353 1.00000
15 -10.9295 1.00000
16 -10.3366 1.00000
17 -10.2605 1.00000
18 -10.0714 1.00000
19 -9.1103 1.00000
20 -8.8617 1.00000
21 -8.0270 1.00000
22 -7.7829 1.00000
23 -7.7360 1.00000
24 -7.3063 1.00000
25 -7.1763 1.00000
26 -4.9859 1.00514
27 -4.4578 0.12385
28 -3.1609 -0.00000
29 -2.0364 -0.00000
30 -0.6227 -0.00000
31 -0.4768 -0.00000
32 -0.2779 -0.00000
33 -0.1427 -0.00000
34 -0.0606 -0.00000
35 0.0726 -0.00000
36 0.1728 -0.00000
37 0.2132 -0.00000
38 0.2616 -0.00000
39 0.2846 -0.00000
40 0.3441 -0.00000
41 0.3851 -0.00000
42 0.3997 -0.00000
43 0.4692 -0.00000
44 0.4752 -0.00000
45 0.4901 -0.00000
46 0.5353 -0.00000
47 0.5632 -0.00000
48 0.5762 -0.00000
49 0.5838 -0.00000
50 0.6255 -0.00000
51 0.6378 -0.00000
52 0.6738 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.001 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.007
-0.001 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.180 -4.581 -1.688 -1.557 -1.647 0.661 0.500 0.654
-4.581 2.585 1.183 0.966 1.164 -0.419 -0.255 -0.419
-1.688 1.183 5.101 -0.427 -0.456 -1.622 0.140 0.219
-1.557 0.966 -0.427 2.583 -0.507 0.139 -0.580 0.162
-1.647 1.164 -0.456 -0.507 4.988 0.218 0.163 -1.558
0.661 -0.419 -1.622 0.139 0.218 0.542 -0.038 -0.090
0.500 -0.255 0.140 -0.580 0.163 -0.038 0.154 -0.045
0.654 -0.419 0.219 0.162 -1.558 -0.090 -0.045 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.354 0.288 0.068 0.256 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.159 0.563 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1061.11800 1801.55378 172.63243 190.58194 -320.92949 -341.34553
Hartree 1711.53215 2190.39689 1036.07150 99.37005 -262.88524 -241.25308
E(xc) -214.45074 -213.26459 -214.39870 0.70430 0.02612 -0.36047
Local -3338.76232 -4530.00956 -1802.71718 -283.50879 582.92596 574.07884
n-local -86.00592 -84.44532 -95.22775 -1.73034 -2.74619 -1.92741
augment 13.16948 12.10982 16.50820 0.25884 0.47577 0.51980
Kinetic 849.13727 819.86191 882.75162 -5.59580 3.07716 10.20293
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3179384 -2.8529285 -3.4357295 0.0802060 -0.0559103 -0.0849319
in kB -0.4429938 -0.3809081 -0.4587207 0.0107087 -0.0074649 -0.0113397
external PRESSURE = -0.4275409 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.970E+02 -.597E+02 -.818E+02 0.978E+02 0.603E+02 0.800E+02 -.799E+00 -.620E+00 0.184E+01 -.488E-03 -.274E-03 -.133E-02
-.476E+02 0.315E+02 0.742E+02 0.460E+02 -.331E+02 -.732E+02 0.163E+01 0.164E+01 -.104E+01 0.322E-02 0.258E-02 -.427E-02
-.122E+03 -.130E+03 0.194E+02 0.123E+03 0.130E+03 -.194E+02 -.686E+00 -.550E+00 -.275E-02 0.594E-02 -.950E-03 -.123E-02
0.684E+02 0.169E+03 -.785E+02 -.725E+02 -.174E+03 0.814E+02 0.416E+01 0.510E+01 -.294E+01 -.585E-03 -.387E-02 0.342E-02
-.460E+02 -.115E+03 0.136E+02 0.469E+02 0.119E+03 -.142E+02 -.942E+00 -.426E+01 0.647E+00 -.272E-02 -.512E-02 0.610E-02
0.112E+03 -.163E+03 -.590E+01 -.115E+03 0.169E+03 0.574E+01 0.309E+01 -.641E+01 0.166E+00 -.554E-02 0.184E-02 -.301E-02
-.174E+02 0.290E+02 0.678E+02 0.177E+02 -.319E+02 -.726E+02 -.377E+00 0.289E+01 0.474E+01 0.162E-03 0.726E-04 -.118E-02
-.474E+02 -.339E+02 0.458E+02 0.507E+02 0.360E+02 -.500E+02 -.327E+01 -.204E+01 0.422E+01 0.111E-02 -.313E-03 -.114E-03
-.204E+02 -.492E+02 -.454E+02 0.203E+02 0.522E+02 0.502E+02 0.559E-01 -.305E+01 -.482E+01 0.132E-02 0.292E-03 0.456E-03
-.258E+02 0.756E+02 -.117E+02 0.286E+02 -.806E+02 0.120E+02 -.286E+01 0.494E+01 -.261E+00 0.457E-03 -.511E-03 0.102E-02
0.218E+02 0.897E+01 -.732E+02 -.232E+02 -.743E+01 0.785E+02 0.140E+01 -.153E+01 -.523E+01 -.591E-03 -.574E-03 0.271E-03
0.617E+02 0.369E+02 0.251E+02 -.665E+02 -.376E+02 -.281E+02 0.476E+01 0.742E+00 0.297E+01 -.488E-03 -.130E-02 -.245E-03
-.598E+02 0.458E+01 0.291E+00 0.648E+02 -.578E+01 -.197E+00 -.494E+01 0.120E+01 -.113E+00 -.967E-03 -.412E-03 0.379E-03
0.787E+01 -.379E+02 0.529E+02 -.867E+01 0.404E+02 -.575E+02 0.809E+00 -.256E+01 0.461E+01 0.145E-03 -.470E-03 0.922E-03
0.643E+01 -.461E+02 -.456E+02 -.709E+01 0.494E+02 0.498E+02 0.650E+00 -.324E+01 -.415E+01 -.209E-03 -.981E-03 -.172E-03
0.770E+02 -.137E+02 0.113E+02 -.826E+02 0.132E+02 -.123E+02 0.559E+01 0.493E+00 0.104E+01 -.491E-03 0.258E-03 -.329E-04
0.882E+01 -.503E+02 -.598E+02 -.817E+01 0.529E+02 0.647E+02 -.649E+00 -.258E+01 -.494E+01 -.943E-03 0.701E-03 -.775E-03
-.499E+01 -.589E+02 0.457E+02 0.728E+01 0.621E+02 -.497E+02 -.228E+01 -.317E+01 0.403E+01 -.161E-02 0.115E-03 -.637E-03
-.154E+03 0.119E+03 0.505E+02 0.180E+03 -.126E+03 -.700E+02 -.258E+02 0.760E+01 0.195E+02 -.531E-02 -.412E-02 -.183E-02
0.122E+03 0.169E+03 -.154E+02 -.144E+03 -.205E+03 0.191E+02 0.211E+02 0.365E+02 -.374E+01 0.351E-02 -.366E-02 0.484E-03
0.138E+03 0.540E+02 -.840E+01 -.155E+03 -.823E+02 0.599E+01 0.165E+02 0.282E+02 0.243E+01 -.171E-01 0.898E-02 -.814E-02
-----------------------------------------------------------------------------------------------
-.171E+02 -.593E+02 -.189E+02 0.853E-13 0.142E-13 -.124E-13 0.171E+02 0.593E+02 0.190E+02 -.212E-01 -.772E-02 -.992E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74570 10.23995 10.70573 -0.007776 -0.008806 0.008238
6.84870 10.93518 9.36763 0.007423 0.012884 -0.003375
7.54545 12.07280 9.49936 -0.004231 0.002968 0.007025
5.01939 7.64258 11.25660 0.010704 0.017989 -0.021851
24.51954 10.14443 9.67932 0.003321 -0.004360 0.007822
3.58703 11.95102 10.54579 -0.001845 0.008068 -0.000919
6.92128 10.36698 8.43035 -0.003535 -0.000334 0.000588
8.17085 12.46563 8.69211 -0.003219 0.001579 0.004372
7.52935 12.65824 10.42426 -0.005714 -0.003424 -0.015513
5.57147 6.69449 11.30558 -0.006359 -0.011043 -0.004768
4.75230 7.95615 12.27787 0.001756 0.001539 0.018765
4.09554 7.50057 10.67551 -0.001125 -0.000809 0.001408
25.60972 9.88179 9.70243 0.002359 0.000529 -0.019415
24.35678 10.68482 8.71959 0.006924 -0.011955 0.008004
24.38755 10.83163 10.54612 -0.012734 0.012888 0.006564
2.51143 11.85281 10.34558 0.004821 0.004379 -0.004497
3.72319 12.45149 11.51809 0.002060 -0.002809 0.003641
4.04468 12.56877 9.75551 0.003420 -0.001517 0.003121
5.86384 8.60401 10.61390 -0.000831 -0.012006 0.005115
23.82757 8.97945 9.79708 -0.006693 0.002432 -0.007350
4.14216 10.63332 10.56258 0.011273 -0.008191 0.003025
-----------------------------------------------------------------------------------
total drift: -0.019212 -0.024363 0.013496
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7475958938 eV
energy without entropy= -111.7287708586 energy(sigma->0) = -111.74132088
d Force = 0.4058746E-04[ 0.363E-04, 0.449E-04] d Energy = 0.6782727E-04-0.272E-04
d Force =-0.2949710E-01[-0.294E-01,-0.296E-01] d Ewald =-0.2949711E-01 0.532E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000068 1 .order -0.000041 -0.000045 -0.000036
(g-gl).g = 0.292E-03 g.g = 0.232E-03 gl.gl = 0.437E-03
g(Force) = 0.232E-03 g(Stress)= 0.000E+00 ortho =-0.107E-04
gamma = 0.66727
trial = 0.19989
opt step = 0.79956 (harmonic = 1.04117) maximal distance =0.00236555
next E = -111.747645 (d E = -0.00012)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5465450E-04 (-0.2731720E-02)
number of electron 53.9999985 magnetization 1.7405198
augmentation part 2.3924392 magnetization 0.1813909
free energy = -0.111747644671E+03 energy without entropy= -0.111728022893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5927219E-04 (-0.6201909E-04)
number of electron 53.9999985 magnetization 1.7408041
augmentation part 2.3908547 magnetization 0.1636397
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2780
0.2780
free energy = -0.111747585398E+03 energy without entropy= -0.111730449757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1896320E-04 (-0.8882408E-05)
number of electron 53.9999985 magnetization 1.7410662
augmentation part 2.3915533 magnetization 0.1695864
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5354
0.5354 0.5354
free energy = -0.111747604362E+03 energy without entropy= -0.111729453149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3534958E-04 (-0.7513519E-05)
number of electron 53.9999985 magnetization 1.7408108
augmentation part 2.3927880 magnetization 0.1844754
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5830
0.8701 0.4395 0.4395
free energy = -0.111747639711E+03 energy without entropy= -0.111727669227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1696247E-04 (-0.4241997E-05)
number of electron 53.9999985 magnetization 1.7409096
augmentation part 2.3915763 magnetization 0.1701597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
1.3886 1.3886 0.3803 0.3803
free energy = -0.111747622749E+03 energy without entropy= -0.111729421691E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1492829E-04 (-0.4424094E-05)
number of electron 53.9999985 magnetization 1.7409546
augmentation part 2.3918629 magnetization 0.1734810
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
2.2280 2.2280 0.7655 0.3821 0.3821
free energy = -0.111747637677E+03 energy without entropy= -0.111729020668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2928288E-04 (-0.4533948E-05)
number of electron 53.9999985 magnetization 1.7409330
augmentation part 2.3920658 magnetization 0.1764279
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0311
1.7325 1.7325 1.2093 0.7484 0.3820 0.3820
free energy = -0.111747608394E+03 energy without entropy= -0.111728630034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3868293E-04 (-0.4078040E-05)
number of electron 53.9999985 magnetization 1.7409473
augmentation part 2.3919731 magnetization 0.1751456
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
2.2126 1.8371 1.8371 0.3816 0.3816 0.8995 0.6592
free energy = -0.111747647077E+03 energy without entropy= -0.111728839999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5154033E-05 (-0.4427694E-05)
number of electron 53.9999985 magnetization 1.7409473
augmentation part 2.3919731 magnetization 0.1751456
free energy = -0.111747652231E+03 energy without entropy= -0.111728793685E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3534 2 -59.1193 3 -59.3920 4 -60.0057 5 -59.2639
6 -60.1020 7 -42.5237 8 -42.5450 9 -42.5546 10 -42.2601
11 -42.3179 12 -42.2274 13 -42.1582 14 -41.4205 15 -41.5450
16 -42.3618 17 -42.3650 18 -42.3535 19 -81.0630 20 -79.6895
21 -81.1048
E-fermi : -4.5599 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 -25.9327 1.00000
2 -25.4748 1.00000
3 -24.4496 1.00000
4 -19.3745 1.00000
5 -17.5510 1.00000
6 -17.1624 1.00000
7 -15.7143 1.00000
8 -14.7350 1.00000
9 -13.3700 1.00000
10 -12.2620 1.00000
11 -11.9244 1.00000
12 -11.4284 1.00000
13 -11.3519 1.00000
14 -11.1709 1.00000
15 -10.9430 1.00000
16 -10.7261 1.00000
17 -10.3880 1.00000
18 -10.3548 1.00000
19 -9.5420 1.00000
20 -9.0530 1.00000
21 -8.2092 1.00000
22 -7.8661 1.00000
23 -7.8240 1.00000
24 -7.3553 1.00000
25 -7.2675 1.00000
26 -6.4489 1.00000
27 -5.3890 1.00000
28 -4.6601 0.87052
29 -2.1127 -0.00000
30 -0.7369 -0.00000
31 -0.5900 -0.00000
32 -0.3358 -0.00000
33 -0.2300 -0.00000
34 -0.1031 -0.00000
35 -0.0957 -0.00000
36 0.1313 -0.00000
37 0.1632 -0.00000
38 0.2214 -0.00000
39 0.2651 -0.00000
40 0.2959 -0.00000
41 0.3384 -0.00000
42 0.3566 -0.00000
43 0.4262 -0.00000
44 0.4687 -0.00000
45 0.4769 -0.00000
46 0.5246 -0.00000
47 0.5582 -0.00000
48 0.5763 -0.00000
49 0.5841 -0.00000
50 0.6074 -0.00000
51 0.6148 -0.00000
52 0.6619 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8410 1.00000
2 -25.3847 1.00000
3 -23.5561 1.00000
4 -19.3321 1.00000
5 -17.5220 1.00000
6 -17.1424 1.00000
7 -15.3880 1.00000
8 -14.6633 1.00000
9 -13.2695 1.00000
10 -12.2130 1.00000
11 -11.8587 1.00000
12 -11.3708 1.00000
13 -11.3220 1.00000
14 -11.1341 1.00000
15 -10.9278 1.00000
16 -10.3365 1.00000
17 -10.2612 1.00000
18 -10.0744 1.00000
19 -9.1111 1.00000
20 -8.8632 1.00000
21 -8.0265 1.00000
22 -7.7825 1.00000
23 -7.7369 1.00000
24 -7.3056 1.00000
25 -7.1757 1.00000
26 -4.9845 1.00527
27 -4.4578 0.12421
28 -3.1606 -0.00000
29 -2.0380 -0.00000
30 -0.6230 -0.00000
31 -0.4751 -0.00000
32 -0.2780 -0.00000
33 -0.1419 -0.00000
34 -0.0603 -0.00000
35 0.0735 -0.00000
36 0.1846 -0.00000
37 0.2196 -0.00000
38 0.2681 -0.00000
39 0.2885 -0.00000
40 0.3516 -0.00000
41 0.3935 -0.00000
42 0.4086 -0.00000
43 0.4736 -0.00000
44 0.4819 -0.00000
45 0.4975 -0.00000
46 0.5425 -0.00000
47 0.5720 -0.00000
48 0.5881 -0.00000
49 0.5930 -0.00000
50 0.6307 -0.00000
51 0.6493 -0.00000
52 0.6846 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.001 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.007
-0.001 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.180 -4.581 -1.686 -1.559 -1.646 0.660 0.501 0.654
-4.581 2.584 1.182 0.966 1.163 -0.418 -0.255 -0.419
-1.686 1.182 5.100 -0.428 -0.454 -1.622 0.140 0.218
-1.559 0.966 -0.428 2.585 -0.508 0.139 -0.581 0.162
-1.646 1.163 -0.454 -0.508 4.988 0.218 0.163 -1.558
0.660 -0.418 -1.622 0.139 0.218 0.542 -0.038 -0.090
0.501 -0.255 0.140 -0.581 0.163 -0.038 0.155 -0.045
0.654 -0.419 0.218 0.162 -1.558 -0.090 -0.045 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.256 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.159 0.563 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1060.97712 1801.75664 172.65776 190.83103 -320.98043 -341.65656
Hartree 1711.39655 2190.60785 1036.07041 99.47935 -262.93111 -241.39511
E(xc) -214.45193 -213.26632 -214.40083 0.70448 0.02447 -0.35838
Local -3338.48520 -4530.43150 -1802.72143 -283.84994 583.08137 574.42097
n-local -86.01846 -84.45138 -95.22549 -1.72643 -2.72768 -1.96445
augment 13.17276 12.11032 16.50676 0.25784 0.46667 0.53687
Kinetic 849.16971 819.86433 882.74991 -5.60620 2.99776 10.34230
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2953093 -2.8658994 -3.4187759 0.0901319 -0.0689430 -0.0743532
in kB -0.4399725 -0.3826399 -0.4564571 0.0120339 -0.0092049 -0.0099273
external PRESSURE = -0.4263565 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.971E+02 -.597E+02 -.819E+02 0.979E+02 0.603E+02 0.800E+02 -.801E+00 -.619E+00 0.186E+01 0.516E-03 0.343E-03 0.303E-03
-.477E+02 0.315E+02 0.742E+02 0.461E+02 -.331E+02 -.732E+02 0.164E+01 0.165E+01 -.104E+01 -.485E-03 0.438E-03 0.444E-03
-.122E+03 -.130E+03 0.195E+02 0.122E+03 0.130E+03 -.195E+02 -.689E+00 -.553E+00 -.853E-02 -.154E-02 0.188E-02 -.216E-03
0.684E+02 0.169E+03 -.784E+02 -.726E+02 -.174E+03 0.814E+02 0.417E+01 0.510E+01 -.293E+01 -.321E-03 -.187E-03 -.684E-03
-.461E+02 -.115E+03 0.137E+02 0.470E+02 0.119E+03 -.143E+02 -.954E+00 -.425E+01 0.670E+00 -.589E-03 -.168E-02 -.344E-02
0.112E+03 -.163E+03 -.593E+01 -.115E+03 0.169E+03 0.577E+01 0.310E+01 -.641E+01 0.164E+00 0.297E-03 0.205E-02 0.745E-03
-.174E+02 0.290E+02 0.678E+02 0.178E+02 -.319E+02 -.726E+02 -.381E+00 0.289E+01 0.474E+01 -.279E-04 0.453E-04 0.165E-04
-.474E+02 -.340E+02 0.458E+02 0.506E+02 0.360E+02 -.500E+02 -.326E+01 -.204E+01 0.422E+01 -.245E-03 0.270E-03 0.429E-05
-.204E+02 -.492E+02 -.453E+02 0.203E+02 0.523E+02 0.502E+02 0.596E-01 -.305E+01 -.482E+01 -.250E-03 0.197E-03 -.193E-03
-.257E+02 0.757E+02 -.116E+02 0.286E+02 -.806E+02 0.119E+02 -.285E+01 0.494E+01 -.251E+00 -.530E-04 -.321E-04 0.365E-05
0.217E+02 0.902E+01 -.732E+02 -.231E+02 -.749E+01 0.785E+02 0.139E+01 -.153E+01 -.523E+01 -.150E-03 0.116E-04 -.319E-04
0.618E+02 0.368E+02 0.251E+02 -.666E+02 -.375E+02 -.281E+02 0.477E+01 0.735E+00 0.297E+01 0.865E-04 -.193E-03 -.164E-04
-.598E+02 0.457E+01 0.280E+00 0.648E+02 -.577E+01 -.181E+00 -.495E+01 0.120E+01 -.115E+00 -.157E-03 -.154E-03 -.643E-04
0.790E+01 -.379E+02 0.529E+02 -.871E+01 0.405E+02 -.575E+02 0.814E+00 -.256E+01 0.462E+01 -.160E-03 -.308E-03 0.360E-04
0.644E+01 -.461E+02 -.456E+02 -.710E+01 0.494E+02 0.498E+02 0.652E+00 -.324E+01 -.414E+01 0.491E-04 -.761E-04 -.140E-03
0.770E+02 -.137E+02 0.114E+02 -.826E+02 0.133E+02 -.124E+02 0.559E+01 0.493E+00 0.105E+01 -.484E-03 0.194E-03 0.388E-04
0.886E+01 -.502E+02 -.598E+02 -.822E+01 0.528E+02 0.647E+02 -.645E+00 -.257E+01 -.495E+01 0.179E-03 0.350E-03 0.302E-03
-.504E+01 -.589E+02 0.456E+02 0.733E+01 0.621E+02 -.496E+02 -.229E+01 -.317E+01 0.402E+01 0.210E-03 0.425E-03 -.230E-03
-.154E+03 0.119E+03 0.505E+02 0.180E+03 -.127E+03 -.700E+02 -.258E+02 0.761E+01 0.195E+02 0.955E-03 0.124E-03 0.324E-04
0.123E+03 0.169E+03 -.154E+02 -.144E+03 -.205E+03 0.192E+02 0.212E+02 0.365E+02 -.377E+01 -.187E-02 0.160E-02 -.493E-03
0.138E+03 0.539E+02 -.847E+01 -.155E+03 -.821E+02 0.605E+01 0.165E+02 0.282E+02 0.242E+01 0.461E-02 -.174E-02 0.248E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.593E+02 -.190E+02 0.000E+00 0.142E-13 0.204E-13 0.172E+02 0.593E+02 0.190E+02 0.572E-03 0.355E-02 -.111E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74669 10.23978 10.70593 -0.015746 -0.013505 0.009928
6.84879 10.93494 9.36770 0.020644 0.031487 -0.002167
7.54480 12.07337 9.49910 -0.010256 -0.013753 -0.006081
5.01907 7.64255 11.25633 0.020742 0.024185 -0.007145
24.51952 10.14389 9.67870 -0.004416 0.011812 0.014872
3.58755 11.95117 10.54635 0.015658 -0.002473 0.002195
6.92198 10.36673 8.43071 -0.003569 -0.004233 -0.004452
8.16980 12.46669 8.69173 -0.004040 -0.000391 0.004621
7.52804 12.65899 10.42338 -0.005577 0.003101 -0.003231
5.56983 6.69368 11.30342 -0.004070 -0.012420 -0.004304
4.75373 7.95515 12.27873 0.003724 -0.001095 0.008267
4.09469 7.50227 10.67635 -0.010830 0.000717 -0.004425
25.60935 9.88188 9.70225 0.014621 -0.002102 -0.016493
24.35608 10.68442 8.71964 0.006170 -0.004256 -0.003259
24.38712 10.83125 10.54557 -0.008657 0.009205 0.005403
2.51242 11.85308 10.34460 0.000574 0.002630 -0.004083
3.72295 12.45071 11.51945 -0.000606 -0.004824 -0.003628
4.04645 12.56928 9.75686 0.001182 -0.004648 0.008010
5.86436 8.60373 10.61395 -0.003336 -0.014350 0.007524
23.82730 8.97967 9.79711 -0.013841 -0.015384 -0.003590
4.14298 10.63285 10.56311 0.001627 0.010295 0.002037
-----------------------------------------------------------------------------------
total drift: -0.017941 -0.023460 0.012671
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7476522310 eV
energy without entropy= -111.7287936847 energy(sigma->0) = -111.74136605
d Force = 0.7284973E-04[ 0.369E-04, 0.109E-03] d Energy = 0.5633727E-04 0.165E-04
d Force =-0.8731213E-01[-0.864E-01,-0.882E-01] d Ewald =-0.8731215E-01 0.242E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2005248E-03 (-0.1096409E-01)
number of electron 53.9999989 magnetization 1.7403167
augmentation part 2.3924487 magnetization 0.1833002
free energy = -0.111747446552E+03 energy without entropy= -0.111727706989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3850857E-05 (-0.2174090E-03)
number of electron 53.9999989 magnetization 1.7407423
augmentation part 2.3904295 magnetization 0.1600286
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3032
0.3032
free energy = -0.111747442701E+03 energy without entropy= -0.111731010850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5360775E-04 (-0.2133609E-04)
number of electron 53.9999989 magnetization 1.7411353
augmentation part 2.3914630 magnetization 0.1685500
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5963
0.5963 0.5963
free energy = -0.111747496309E+03 energy without entropy= -0.111729556422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4694298E-04 (-0.1991236E-04)
number of electron 53.9999989 magnetization 1.7406721
augmentation part 2.3933521 magnetization 0.1919560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6008
0.9057 0.4484 0.4484
free energy = -0.111747543252E+03 energy without entropy= -0.111726795104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7329050E-04 (-0.1102272E-04)
number of electron 53.9999989 magnetization 1.7408116
augmentation part 2.3912248 magnetization 0.1665454
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
1.1658 1.1658 0.3795 0.3795
free energy = -0.111747469962E+03 energy without entropy= -0.111729857235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6425698E-04 (-0.9575116E-05)
number of electron 53.9999989 magnetization 1.7408595
augmentation part 2.3916801 magnetization 0.1718973
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2110
2.2618 2.2618 0.7653 0.3830 0.3830
free energy = -0.111747534219E+03 energy without entropy= -0.111729238860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1214518E-03 (-0.1605664E-04)
number of electron 53.9999989 magnetization 1.7408341
augmentation part 2.3920899 magnetization 0.1776827
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
2.0024 2.0024 1.0134 0.7516 0.3823 0.3823
free energy = -0.111747412767E+03 energy without entropy= -0.111728415940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1219379E-03 (-0.1059388E-04)
number of electron 53.9999989 magnetization 1.7408887
augmentation part 2.3918784 magnetization 0.1747976
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
2.1887 1.8027 1.8027 0.3819 0.3819 0.9139 0.6558
free energy = -0.111747534705E+03 energy without entropy= -0.111728914953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1521990E-04 (-0.1241767E-04)
number of electron 53.9999989 magnetization 1.7408890
augmentation part 2.3919466 magnetization 0.1754659
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
2.0652 2.0652 2.2607 0.3818 0.3818 0.8477 0.8477 0.6429
free energy = -0.111747549925E+03 energy without entropy= -0.111728811150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 10) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.8253738E-05 (-0.6308524E-05)
number of electron 53.9999989 magnetization 1.7408890
augmentation part 2.3919466 magnetization 0.1754659
free energy = -0.111747558178E+03 energy without entropy= -0.111728710451E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3516 2 -59.1195 3 -59.3933 4 -60.0044 5 -59.2613
6 -60.1040 7 -42.5273 8 -42.5453 9 -42.5627 10 -42.2598
11 -42.3110 12 -42.2327 13 -42.1644 14 -41.4187 15 -41.5463
16 -42.3682 17 -42.3642 18 -42.3536 19 -81.0606 20 -79.6895
21 -81.1002
E-fermi : -4.5603 XC(G=0): -0.2795 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9245 1.00000
2 -25.4657 1.00000
3 -24.4586 1.00000
4 -19.3741 1.00000
5 -17.5494 1.00000
6 -17.1621 1.00000
7 -15.7147 1.00000
8 -14.7393 1.00000
9 -13.3664 1.00000
10 -12.2559 1.00000
11 -11.9246 1.00000
12 -11.4253 1.00000
13 -11.3498 1.00000
14 -11.1685 1.00000
15 -10.9395 1.00000
16 -10.7329 1.00000
17 -10.3881 1.00000
18 -10.3565 1.00000
19 -9.5442 1.00000
20 -9.0560 1.00000
21 -8.2099 1.00000
22 -7.8662 1.00000
23 -7.8251 1.00000
24 -7.3547 1.00000
25 -7.2667 1.00000
26 -6.4488 1.00000
27 -5.3860 1.00000
28 -4.6602 0.86988
29 -2.1169 -0.00000
30 -0.7384 -0.00000
31 -0.5875 -0.00000
32 -0.3334 -0.00000
33 -0.2260 -0.00000
34 -0.0990 -0.00000
35 -0.0942 -0.00000
36 0.1285 -0.00000
37 0.1639 -0.00000
38 0.2226 -0.00000
39 0.2674 -0.00000
40 0.2975 -0.00000
41 0.3367 -0.00000
42 0.3573 -0.00000
43 0.4314 -0.00000
44 0.4726 -0.00000
45 0.4801 -0.00000
46 0.5240 -0.00000
47 0.5583 -0.00000
48 0.5775 -0.00000
49 0.5862 -0.00000
50 0.6057 -0.00000
51 0.6177 -0.00000
52 0.6618 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8329 1.00000
2 -25.3755 1.00000
3 -23.5659 1.00000
4 -19.3317 1.00000
5 -17.5205 1.00000
6 -17.1421 1.00000
7 -15.3882 1.00000
8 -14.6677 1.00000
9 -13.2657 1.00000
10 -12.2069 1.00000
11 -11.8589 1.00000
12 -11.3674 1.00000
13 -11.3203 1.00000
14 -11.1317 1.00000
15 -10.9243 1.00000
16 -10.3368 1.00000
17 -10.2633 1.00000
18 -10.0801 1.00000
19 -9.1132 1.00000
20 -8.8667 1.00000
21 -8.0262 1.00000
22 -7.7821 1.00000
23 -7.7388 1.00000
24 -7.3049 1.00000
25 -7.1748 1.00000
26 -4.9821 1.00553
27 -4.4583 0.12459
28 -3.1611 -0.00000
29 -2.0417 -0.00000
30 -0.6265 -0.00000
31 -0.4739 -0.00000
32 -0.2798 -0.00000
33 -0.1434 -0.00000
34 -0.0611 -0.00000
35 0.0717 -0.00000
36 0.1886 -0.00000
37 0.2197 -0.00000
38 0.2703 -0.00000
39 0.2879 -0.00000
40 0.3526 -0.00000
41 0.3920 -0.00000
42 0.4074 -0.00000
43 0.4722 -0.00000
44 0.4795 -0.00000
45 0.4944 -0.00000
46 0.5416 -0.00000
47 0.5720 -0.00000
48 0.5880 -0.00000
49 0.5954 -0.00000
50 0.6298 -0.00000
51 0.6512 -0.00000
52 0.6887 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.001 0.010 -0.002 -0.003 0.019 -0.005
27.538 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.006
-0.001 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.456 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.004 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.004 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.180 -4.581 -1.683 -1.562 -1.645 0.659 0.502 0.654
-4.581 2.584 1.180 0.968 1.163 -0.418 -0.256 -0.419
-1.683 1.180 5.098 -0.429 -0.450 -1.621 0.140 0.217
-1.562 0.968 -0.429 2.588 -0.511 0.140 -0.582 0.163
-1.645 1.163 -0.450 -0.511 4.989 0.216 0.164 -1.558
0.659 -0.418 -1.621 0.140 0.216 0.542 -0.038 -0.090
0.502 -0.256 0.140 -0.582 0.164 -0.038 0.155 -0.046
0.654 -0.419 0.217 0.163 -1.558 -0.090 -0.046 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.015 -0.049 0.018 -0.012 -0.018 -0.010
-0.355 0.288 0.068 0.256 0.054 -0.002 -0.009 -0.002
0.015 0.068 0.157 0.159 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.159 0.563 0.133 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.002 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1060.69522 1802.15802 172.70757 191.32646 -321.08234 -342.27708
Hartree 1711.09992 2191.05646 1036.08743 99.70241 -262.98429 -241.73860
E(xc) -214.45438 -213.26899 -214.40447 0.70483 0.02268 -0.35688
Local -3337.89112 -4531.30748 -1802.76516 -284.53756 583.30119 575.24914
n-local -86.03375 -84.45803 -95.22162 -1.72167 -2.70722 -2.01086
augment 13.17559 12.11098 16.50437 0.25598 0.45675 0.55634
Kinetic 849.20678 819.87514 882.75689 -5.62631 2.92019 10.50952
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2575828 -2.8897527 -3.3908423 0.1041293 -0.0730377 -0.0684358
in kB -0.4349354 -0.3858247 -0.4527276 0.0139028 -0.0097516 -0.0091372
external PRESSURE = -0.4244959 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.972E+02 -.597E+02 -.820E+02 0.980E+02 0.603E+02 0.801E+02 -.802E+00 -.622E+00 0.189E+01 0.530E-03 0.208E-02 0.192E-02
-.479E+02 0.315E+02 0.742E+02 0.463E+02 -.331E+02 -.732E+02 0.165E+01 0.166E+01 -.104E+01 -.281E-02 -.458E-03 0.390E-02
-.122E+03 -.130E+03 0.197E+02 0.122E+03 0.130E+03 -.197E+02 -.695E+00 -.558E+00 -.194E-01 -.450E-02 0.391E-03 0.118E-02
0.685E+02 0.169E+03 -.784E+02 -.727E+02 -.174E+03 0.813E+02 0.419E+01 0.509E+01 -.291E+01 0.666E-03 0.286E-02 -.135E-02
-.464E+02 -.115E+03 0.138E+02 0.473E+02 0.119E+03 -.145E+02 -.977E+00 -.423E+01 0.705E+00 0.292E-02 0.628E-02 -.280E-02
0.112E+03 -.162E+03 -.600E+01 -.115E+03 0.169E+03 0.585E+01 0.311E+01 -.640E+01 0.162E+00 0.362E-02 -.872E-03 0.153E-02
-.175E+02 0.290E+02 0.678E+02 0.179E+02 -.320E+02 -.726E+02 -.388E+00 0.290E+01 0.474E+01 -.318E-03 0.293E-03 0.894E-03
-.473E+02 -.340E+02 0.458E+02 0.506E+02 0.360E+02 -.501E+02 -.326E+01 -.205E+01 0.422E+01 -.722E-03 0.715E-04 0.302E-03
-.203E+02 -.493E+02 -.453E+02 0.202E+02 0.524E+02 0.502E+02 0.668E-01 -.307E+01 -.483E+01 -.860E-03 -.344E-03 -.108E-03
-.255E+02 0.758E+02 -.114E+02 0.284E+02 -.807E+02 0.116E+02 -.284E+01 0.495E+01 -.232E+00 -.135E-04 0.521E-03 -.591E-04
0.215E+02 0.911E+01 -.733E+02 -.228E+02 -.761E+01 0.785E+02 0.137E+01 -.151E+01 -.523E+01 0.121E-03 0.687E-03 -.382E-03
0.619E+02 0.366E+02 0.250E+02 -.667E+02 -.373E+02 -.280E+02 0.479E+01 0.720E+00 0.297E+01 0.511E-03 0.292E-03 0.179E-04
-.599E+02 0.454E+01 0.255E+00 0.649E+02 -.574E+01 -.149E+00 -.496E+01 0.120E+01 -.119E+00 0.139E-02 0.440E-03 -.503E-04
0.796E+01 -.380E+02 0.529E+02 -.878E+01 0.406E+02 -.576E+02 0.824E+00 -.257E+01 0.462E+01 0.120E-03 0.869E-03 -.852E-03
0.647E+01 -.461E+02 -.456E+02 -.712E+01 0.494E+02 0.497E+02 0.656E+00 -.324E+01 -.414E+01 0.309E-03 0.116E-02 0.636E-03
0.770E+02 -.138E+02 0.116E+02 -.826E+02 0.133E+02 -.126E+02 0.560E+01 0.492E+00 0.107E+01 0.221E-03 -.610E-04 0.172E-03
0.895E+01 -.501E+02 -.599E+02 -.832E+01 0.526E+02 0.648E+02 -.638E+00 -.256E+01 -.495E+01 0.826E-03 -.209E-03 0.116E-03
-.514E+01 -.590E+02 0.455E+02 0.744E+01 0.621E+02 -.495E+02 -.230E+01 -.317E+01 0.401E+01 0.619E-03 -.110E-03 0.101E-03
-.154E+03 0.119E+03 0.504E+02 0.180E+03 -.127E+03 -.698E+02 -.259E+02 0.763E+01 0.195E+02 0.129E-02 0.677E-02 0.207E-02
0.123E+03 0.169E+03 -.156E+02 -.144E+03 -.206E+03 0.194E+02 0.212E+02 0.365E+02 -.382E+01 -.307E-02 0.931E-03 0.442E-04
0.138E+03 0.536E+02 -.858E+01 -.155E+03 -.818E+02 0.617E+01 0.165E+02 0.282E+02 0.241E+01 0.111E-01 -.146E-02 0.566E-02
-----------------------------------------------------------------------------------------------
-.173E+02 -.594E+02 -.190E+02 0.284E-13 0.853E-13 -.275E-13 0.173E+02 0.594E+02 0.190E+02 0.119E-01 0.201E-01 0.129E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74866 10.23945 10.70634 -0.031908 -0.023251 0.010423
6.84898 10.93446 9.36785 0.046720 0.067801 0.001773
7.54349 12.07453 9.49857 -0.023446 -0.045099 -0.032183
5.01843 7.64251 11.25579 0.039431 0.036763 0.020846
24.51948 10.14281 9.67747 -0.020206 0.045519 0.033139
3.58861 11.95147 10.54747 0.051260 -0.022932 0.008549
6.92339 10.36622 8.43143 -0.003684 -0.011877 -0.013788
8.16771 12.46883 8.69098 -0.005998 -0.004088 0.005423
7.52542 12.66050 10.42162 -0.005550 0.015872 0.021202
5.56654 6.69206 11.29911 0.000397 -0.014590 -0.003036
4.75660 7.95316 12.28044 0.007327 -0.006299 -0.012643
4.09297 7.50567 10.67803 -0.029322 0.003995 -0.015418
25.60861 9.88204 9.70188 0.038402 -0.008183 -0.013780
24.35468 10.68361 8.71975 0.006667 0.007038 -0.025924
24.38626 10.83050 10.54448 -0.001321 0.005812 0.003094
2.51441 11.85363 10.34264 -0.008561 -0.001029 -0.002868
3.72248 12.44916 11.52217 -0.005494 -0.008733 -0.017380
4.05000 12.57031 9.75955 -0.002818 -0.010652 0.017547
5.86541 8.60316 10.61405 -0.008852 -0.019042 0.012964
23.82675 8.98011 9.79716 -0.029415 -0.050927 -0.000007
4.14463 10.63192 10.56419 -0.013629 0.043903 0.002065
-----------------------------------------------------------------------------------
total drift: -0.015834 -0.020292 0.004335
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7475581783 eV
energy without entropy= -111.7287104506 energy(sigma->0) = -111.74127560
d Force =-0.6481859E-04[-0.203E-03, 0.737E-04] d Energy =-0.9405279E-04 0.292E-04
d Force =-0.1693170E+00[-0.166E+00,-0.173E+00] d Ewald =-0.1693172E+00 0.158E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2840525E-06 (-0.5912096E-02)
number of electron 53.9999986 magnetization 1.7412702
augmentation part 2.3916469 magnetization 0.1703248
free energy = -0.111747550209E+03 energy without entropy= -0.111729408643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6889333E-04 (-0.1163896E-03)
number of electron 53.9999986 magnetization 1.7409712
augmentation part 2.3930515 magnetization 0.1862668
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3016
0.3016
free energy = -0.111747619102E+03 energy without entropy= -0.111727292648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9054673E-05 (-0.1123391E-04)
number of electron 53.9999986 magnetization 1.7407689
augmentation part 2.3922603 magnetization 0.1796304
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5411
0.5411 0.5411
free energy = -0.111747628157E+03 energy without entropy= -0.111728353636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1399947E-04 (-0.1077953E-04)
number of electron 53.9999986 magnetization 1.7410214
augmentation part 2.3913058 magnetization 0.1677458
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5439
0.6222 0.5048 0.5048
free energy = -0.111747642156E+03 energy without entropy= -0.111729802218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1266979E-04 (-0.4044161E-05)
number of electron 53.9999986 magnetization 1.7409365
augmentation part 2.3924542 magnetization 0.1813791
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6670
0.9529 0.9529 0.3810 0.3810
free energy = -0.111747629486E+03 energy without entropy= -0.111728087012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1333147E-04 (-0.2525785E-05)
number of electron 53.9999986 magnetization 1.7408955
augmentation part 2.3921512 magnetization 0.1777910
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
2.3869 2.3869 0.7816 0.3916 0.3916
free energy = -0.111747642818E+03 energy without entropy= -0.111728544859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1484787E-03 (-0.2671592E-04)
number of electron 53.9999986 magnetization 1.7409245
augmentation part 2.3918235 magnetization 0.1731050
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
2.1366 2.1366 1.0492 0.7266 0.3912 0.3912
free energy = -0.111747494339E+03 energy without entropy= -0.111728965218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1365591E-03 (-0.8434420E-05)
number of electron 53.9999986 magnetization 1.7408535
augmentation part 2.3921050 magnetization 0.1769041
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
1.9196 1.9196 2.1493 0.3904 0.3904 0.9220 0.6528
free energy = -0.111747630898E+03 energy without entropy= -0.111728617217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4828511E-05 (-0.1402833E-04)
number of electron 53.9999986 magnetization 1.7408550
augmentation part 2.3919737 magnetization 0.1754088
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
2.0658 2.0658 2.2363 0.3902 0.3902 0.8479 0.8479 0.6459
free energy = -0.111747635727E+03 energy without entropy= -0.111728834003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 10) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2331486E-04 (-0.3776880E-05)
number of electron 53.9999986 magnetization 1.7408747
augmentation part 2.3919212 magnetization 0.1746074
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
2.2988 2.2988 2.3235 0.3903 0.3903 0.9306 0.9306 0.7358 0.6507
free energy = -0.111747659041E+03 energy without entropy= -0.111728944134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1269851E-04 (-0.4981957E-05)
number of electron 53.9999986 magnetization 1.7408826
augmentation part 2.3919640 magnetization 0.1751306
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
2.3421 2.3421 2.4275 1.1222 1.1222 0.3903 0.3903 0.6986 0.6986 0.6274
free energy = -0.111747646343E+03 energy without entropy= -0.111728859583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 12) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.3428662E-04 (-0.2794593E-06)
number of electron 53.9999986 magnetization 1.7408809
augmentation part 2.3919891 magnetization 0.1754980
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
2.3511 2.3511 2.4391 1.2264 1.2264 0.3903 0.3903 0.8099 0.8099 0.6306
0.5568
free energy = -0.111747680630E+03 energy without entropy= -0.111728853066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 13) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2292135E-05 (-0.3585327E-07)
number of electron 53.9999986 magnetization 1.7408809
augmentation part 2.3919891 magnetization 0.1754980
free energy = -0.111747682922E+03 energy without entropy= -0.111728859249E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3533 2 -59.1195 3 -59.3926 4 -60.0052 5 -59.2631
6 -60.1023 7 -42.5247 8 -42.5451 9 -42.5570 10 -42.2597
11 -42.3157 12 -42.2287 13 -42.1604 14 -41.4236 15 -41.5400
16 -42.3636 17 -42.3653 18 -42.3538 19 -81.0627 20 -79.6893
21 -81.1033
E-fermi : -4.5601 XC(G=0): -0.2919 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9305 1.00000
2 -25.4723 1.00000
3 -24.4517 1.00000
4 -19.3745 1.00000
5 -17.5506 1.00000
6 -17.1623 1.00000
7 -15.7141 1.00000
8 -14.7363 1.00000
9 -13.3690 1.00000
10 -12.2603 1.00000
11 -11.9245 1.00000
12 -11.4276 1.00000
13 -11.3513 1.00000
14 -11.1702 1.00000
15 -10.9420 1.00000
16 -10.7278 1.00000
17 -10.3881 1.00000
18 -10.3547 1.00000
19 -9.5423 1.00000
20 -9.0539 1.00000
21 -8.2094 1.00000
22 -7.8661 1.00000
23 -7.8243 1.00000
24 -7.3552 1.00000
25 -7.2673 1.00000
26 -6.4484 1.00000
27 -5.3879 1.00000
28 -4.6602 0.87044
29 -2.1140 -0.00000
30 -0.7372 -0.00000
31 -0.5888 -0.00000
32 -0.3385 -0.00000
33 -0.2335 -0.00000
34 -0.1126 -0.00000
35 -0.0931 -0.00000
36 0.1240 -0.00000
37 0.1609 -0.00000
38 0.2157 -0.00000
39 0.2563 -0.00000
40 0.2941 -0.00000
41 0.3250 -0.00000
42 0.3466 -0.00000
43 0.4152 -0.00000
44 0.4575 -0.00000
45 0.4610 -0.00000
46 0.5094 -0.00000
47 0.5459 -0.00000
48 0.5638 -0.00000
49 0.5666 -0.00000
50 0.5942 -0.00000
51 0.6084 -0.00000
52 0.6457 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8388 1.00000
2 -25.3823 1.00000
3 -23.5586 1.00000
4 -19.3321 1.00000
5 -17.5216 1.00000
6 -17.1423 1.00000
7 -15.3878 1.00000
8 -14.6646 1.00000
9 -13.2685 1.00000
10 -12.2114 1.00000
11 -11.8588 1.00000
12 -11.3699 1.00000
13 -11.3215 1.00000
14 -11.1334 1.00000
15 -10.9268 1.00000
16 -10.3367 1.00000
17 -10.2616 1.00000
18 -10.0756 1.00000
19 -9.1115 1.00000
20 -8.8642 1.00000
21 -8.0264 1.00000
22 -7.7824 1.00000
23 -7.7375 1.00000
24 -7.3055 1.00000
25 -7.1755 1.00000
26 -4.9836 1.00536
27 -4.4580 0.12420
28 -3.1610 -0.00000
29 -2.0391 -0.00000
30 -0.6265 -0.00000
31 -0.4752 -0.00000
32 -0.2766 -0.00000
33 -0.1429 -0.00000
34 -0.0582 -0.00000
35 0.0762 -0.00000
36 0.1718 -0.00000
37 0.2131 -0.00000
38 0.2606 -0.00000
39 0.2897 -0.00000
40 0.3474 -0.00000
41 0.3833 -0.00000
42 0.4013 -0.00000
43 0.4713 -0.00000
44 0.4776 -0.00000
45 0.4889 -0.00000
46 0.5334 -0.00000
47 0.5704 -0.00000
48 0.5799 -0.00000
49 0.5889 -0.00000
50 0.6229 -0.00000
51 0.6391 -0.00000
52 0.6718 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.001 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.007
-0.001 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.004 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.004 8.109 -0.004
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1060.90212 1801.86401 172.67112 190.96321 -321.00754 -341.82187
Hartree 1711.30410 2190.73545 1036.08238 99.54065 -262.91636 -241.52279
E(xc) -214.45273 -213.26687 -214.40164 0.70454 0.02473 -0.35919
Local -3338.30089 -4530.67855 -1802.75102 -284.03718 583.07384 574.73480
n-local -86.01868 -84.45315 -95.22543 -1.72551 -2.73200 -1.95961
augment 13.17157 12.11069 16.50702 0.25747 0.46882 0.53362
Kinetic 849.16304 819.87137 882.76063 -5.61074 3.02319 10.32065
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2873247 -2.8729023 -3.4128085 0.0924459 -0.0653257 -0.0743799
in kB -0.4389064 -0.3835749 -0.4556604 0.0123429 -0.0087219 -0.0099308
external PRESSURE = -0.4260472 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.971E+02 -.597E+02 -.819E+02 0.979E+02 0.603E+02 0.801E+02 -.802E+00 -.621E+00 0.187E+01 -.186E-04 -.137E-03 0.132E-04
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0.123E+03 0.169E+03 -.155E+02 -.144E+03 -.206E+03 0.193E+02 0.212E+02 0.365E+02 -.378E+01 0.150E-03 -.286E-03 0.220E-04
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-----------------------------------------------------------------------------------------------
-.172E+02 -.593E+02 -.190E+02 -.284E-13 -.568E-13 0.266E-13 0.172E+02 0.593E+02 0.190E+02 -.103E-03 -.170E-02 0.405E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74721 10.23969 10.70604 -0.020936 -0.016557 0.011205
6.84884 10.93481 9.36774 0.027447 0.041132 -0.001320
7.54445 12.07368 9.49896 -0.013997 -0.022115 -0.013047
5.01890 7.64254 11.25619 0.025858 0.027351 0.000248
24.51951 10.14360 9.67837 -0.009288 0.022067 0.025678
3.58783 11.95125 10.54665 0.025273 -0.007876 0.003907
6.92236 10.36659 8.43091 -0.003533 -0.006259 -0.006951
8.16925 12.46726 8.69153 -0.004686 -0.001227 0.004761
7.52734 12.65939 10.42291 -0.005666 0.006557 0.003044
5.56895 6.69325 11.30227 -0.002927 -0.012948 -0.004178
4.75450 7.95462 12.27918 0.004722 -0.002452 0.002658
4.09423 7.50318 10.67680 -0.015576 0.001570 -0.007430
25.60916 9.88192 9.70215 0.020703 -0.004241 -0.018024
24.35571 10.68420 8.71967 0.007485 -0.003229 -0.009998
24.38689 10.83105 10.54528 -0.007132 0.010139 0.004155
2.51295 11.85323 10.34408 -0.002076 0.001677 -0.003869
3.72283 12.45030 11.52017 -0.001805 -0.005817 -0.007163
4.04739 12.56956 9.75757 0.000320 -0.006062 0.010342
5.86464 8.60357 10.61398 -0.004785 -0.015360 0.009077
23.82715 8.97979 9.79712 -0.017520 -0.025137 -0.005430
4.14342 10.63260 10.56340 -0.001882 0.018787 0.002336
-----------------------------------------------------------------------------------
total drift: -0.018378 -0.022842 0.012077
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7476829217 eV
energy without entropy= -111.7288592494 energy(sigma->0) = -111.74140836
d Force = 0.7673088E-04[ 0.421E-05, 0.149E-03] d Energy = 0.1247434E-03-0.480E-04
d Force = 0.1235733E+00[ 0.125E+00, 0.122E+00] d Ewald = 0.1235734E+00-0.599E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3949191E-04 (-0.2339695E-03)
number of electron 53.9999986 magnetization 1.7408623
augmentation part 2.3919857 magnetization 0.1757205
free energy = -0.111747720121E+03 energy without entropy= -0.111728878905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2341623E-05 (-0.4151679E-05)
number of electron 53.9999986 magnetization 1.7408623
augmentation part 2.3919857 magnetization 0.1757205
free energy = -0.111747722463E+03 energy without entropy= -0.111728908037E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3537 2 -59.1202 3 -59.3929 4 -60.0051 5 -59.2628
6 -60.1020 7 -42.5242 8 -42.5449 9 -42.5568 10 -42.2587
11 -42.3146 12 -42.2282 13 -42.1600 14 -41.4238 15 -41.5400
16 -42.3620 17 -42.3659 18 -42.3538 19 -81.0638 20 -79.6892
21 -81.1034
E-fermi : -4.5603 XC(G=0): -0.2947 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.4729 1.00000
3 -24.4512 1.00000
4 -19.3761 1.00000
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50 0.5917 -0.00000
51 0.6094 -0.00000
52 0.6428 -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 -25.3828 1.00000
3 -23.5583 1.00000
4 -19.3336 1.00000
5 -17.5213 1.00000
6 -17.1420 1.00000
7 -15.3879 1.00000
8 -14.6643 1.00000
9 -13.2687 1.00000
10 -12.2117 1.00000
11 -11.8591 1.00000
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15 -10.9262 1.00000
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23 -7.7376 1.00000
24 -7.3062 1.00000
25 -7.1756 1.00000
26 -4.9835 1.00540
27 -4.4582 0.12421
28 -3.1615 -0.00000
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48 0.5759 -0.00000
49 0.5851 -0.00000
50 0.6180 -0.00000
51 0.6334 -0.00000
52 0.6679 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.539 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.007
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pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1060.82016 1802.00240 172.65707 191.02291 -321.00833 -341.91151
Hartree 1711.24543 2190.82212 1036.09582 99.56703 -262.91044 -241.57994
E(xc) -214.45309 -213.26684 -214.40198 0.70463 0.02460 -0.35937
Local -3338.16179 -4530.89277 -1802.75462 -284.11410 583.07104 574.87228
n-local -86.02018 -84.45426 -95.22650 -1.72582 -2.73003 -1.96013
augment 13.17166 12.11040 16.50724 0.25729 0.46840 0.53441
Kinetic 849.17043 819.87055 882.76798 -5.61307 3.01953 10.33067
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2832303 -2.8642613 -3.4108341 0.0988904 -0.0652292 -0.0735933
in kB -0.4383598 -0.3824212 -0.4553968 0.0132033 -0.0087091 -0.0098258
external PRESSURE = -0.4253926 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
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0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.645E+01 -.461E+02 -.456E+02 -.711E+01 0.494E+02 0.498E+02 0.654E+00 -.324E+01 -.414E+01 0.400E-03 0.190E-03 0.219E-03
0.770E+02 -.138E+02 0.115E+02 -.826E+02 0.133E+02 -.125E+02 0.559E+01 0.492E+00 0.105E+01 0.146E-03 -.163E-04 0.346E-04
0.890E+01 -.502E+02 -.598E+02 -.826E+01 0.527E+02 0.648E+02 -.641E+00 -.256E+01 -.495E+01 -.495E-03 0.235E-03 -.690E-03
-.508E+01 -.590E+02 0.456E+02 0.737E+01 0.621E+02 -.496E+02 -.229E+01 -.317E+01 0.402E+01 -.124E-02 -.341E-03 -.563E-03
-.154E+03 0.119E+03 0.504E+02 0.180E+03 -.127E+03 -.699E+02 -.259E+02 0.761E+01 0.195E+02 -.330E-02 0.666E-02 -.278E-02
0.123E+03 0.169E+03 -.155E+02 -.144E+03 -.206E+03 0.193E+02 0.212E+02 0.365E+02 -.379E+01 0.697E-02 -.777E-03 0.689E-04
0.138E+03 0.538E+02 -.850E+01 -.155E+03 -.820E+02 0.609E+01 0.165E+02 0.282E+02 0.242E+01 -.934E-02 0.358E-02 -.700E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.593E+02 -.190E+02 0.284E-13 0.568E-13 0.355E-14 0.172E+02 0.593E+02 0.190E+02 -.208E-02 0.324E-02 -.678E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74741 10.23959 10.70614 -0.020515 -0.015868 0.010043
6.84897 10.93490 9.36776 0.021906 0.030330 -0.001942
7.54421 12.07376 9.49883 -0.008377 -0.012637 -0.012125
5.01890 7.64264 11.25611 0.022687 0.022195 0.003240
24.51947 10.14354 9.67829 -0.010216 0.020995 0.025784
3.58808 11.95126 10.54682 0.024133 -0.009361 0.003870
6.92254 10.36650 8.43098 -0.003416 -0.005412 -0.005757
8.16894 12.46756 8.69144 -0.004824 -0.002069 0.004688
7.52695 12.65963 10.42268 -0.005429 0.006283 0.003643
5.56848 6.69297 11.30165 -0.002438 -0.011253 -0.003586
4.75492 7.95433 12.27943 0.005330 -0.002548 -0.000009
4.09393 7.50366 10.67701 -0.014045 0.002502 -0.006666
25.60913 9.88193 9.70203 0.020698 -0.004488 -0.017542
24.35554 10.68408 8.71965 0.007827 -0.002424 -0.011281
24.38674 10.83098 10.54514 -0.006407 0.010603 0.005202
2.51322 11.85331 10.34379 -0.000752 0.001424 -0.003019
3.72275 12.45006 11.52053 -0.001714 -0.005660 -0.007926
4.04789 12.56968 9.75799 0.000701 -0.006100 0.010224
5.86477 8.60344 10.61402 -0.005139 -0.011681 0.007322
23.82701 8.97975 9.79711 -0.016283 -0.024752 -0.005131
4.14365 10.63254 10.56356 -0.003724 0.019923 0.000968
-----------------------------------------------------------------------------------
total drift: -0.022079 -0.022079 0.011095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7477224631 eV
energy without entropy= -111.7289080371 energy(sigma->0) = -111.74145099
d Force = 0.3802287E-04[ 0.344E-04, 0.417E-04] d Energy = 0.3954140E-04-0.152E-05
d Force =-0.4237460E-01[-0.423E-01,-0.424E-01] d Ewald =-0.4237460E-01-0.190E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000040 1 .order -0.000038 -0.000042 -0.000034
(g-gl).g = 0.502E-03 g.g = 0.545E-03 gl.gl = 0.232E-03
g(Force) = 0.545E-03 g(Stress)= 0.000E+00 ortho =-0.478E-05
gamma = 2.16544
trial = 0.07789
opt step = 0.31158 (harmonic = 0.44637) maximal distance =0.00200097
next E = -111.747802 (d E = -0.00012)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 218( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6669239E-04 (-0.2104401E-02)
number of electron 53.9999988 magnetization 1.7408562
augmentation part 2.3919488 magnetization 0.1754969
free energy = -0.111747786814E+03 energy without entropy= -0.111729011891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 218( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1580261E-04 (-0.3710045E-04)
number of electron 53.9999988 magnetization 1.7407318
augmentation part 2.3922516 magnetization 0.1769821
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8634
0.8634
free energy = -0.111747802616E+03 energy without entropy= -0.111728822274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 218( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.6191494E-05 (-0.2260259E-05)
number of electron 53.9999988 magnetization 1.7407318
augmentation part 2.3922516 magnetization 0.1769821
free energy = -0.111747796425E+03 energy without entropy= -0.111729511763E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3558 2 -59.1206 3 -59.3916 4 -60.0056 5 -59.2609
6 -60.1029 7 -42.5236 8 -42.5445 9 -42.5566 10 -42.2561
11 -42.3119 12 -42.2261 13 -42.1588 14 -41.4239 15 -41.5400
16 -42.3605 17 -42.3666 18 -42.3546 19 -81.0658 20 -79.6849
21 -81.1048
E-fermi : -4.5604 XC(G=0): -0.2893 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9329 1.00000
2 -25.4750 1.00000
3 -24.4472 1.00000
4 -19.3795 1.00000
5 -17.5503 1.00000
6 -17.1616 1.00000
7 -15.7131 1.00000
8 -14.7353 1.00000
9 -13.3701 1.00000
10 -12.2618 1.00000
11 -11.9254 1.00000
12 -11.4288 1.00000
13 -11.3516 1.00000
14 -11.1712 1.00000
15 -10.9405 1.00000
16 -10.7259 1.00000
17 -10.3916 1.00000
18 -10.3534 1.00000
19 -9.5392 1.00000
20 -9.0526 1.00000
21 -8.2094 1.00000
22 -7.8665 1.00000
23 -7.8252 1.00000
24 -7.3576 1.00000
25 -7.2684 1.00000
26 -6.4459 1.00000
27 -5.3848 1.00000
28 -4.6612 0.87229
29 -2.1108 -0.00000
30 -0.7382 -0.00000
31 -0.5879 -0.00000
32 -0.3370 -0.00000
33 -0.2349 -0.00000
34 -0.1121 -0.00000
35 -0.0907 -0.00000
36 0.1388 -0.00000
37 0.1697 -0.00000
38 0.2193 -0.00000
39 0.2671 -0.00000
40 0.2995 -0.00000
41 0.3418 -0.00000
42 0.3506 -0.00000
43 0.4135 -0.00000
44 0.4613 -0.00000
45 0.4674 -0.00000
46 0.5228 -0.00000
47 0.5569 -0.00000
48 0.5733 -0.00000
49 0.5761 -0.00000
50 0.6063 -0.00000
51 0.6268 -0.00000
52 0.6540 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8415 1.00000
2 -25.3849 1.00000
3 -23.5551 1.00000
4 -19.3371 1.00000
5 -17.5212 1.00000
6 -17.1416 1.00000
7 -15.3873 1.00000
8 -14.6636 1.00000
9 -13.2697 1.00000
10 -12.2129 1.00000
11 -11.8597 1.00000
12 -11.3712 1.00000
13 -11.3216 1.00000
14 -11.1344 1.00000
15 -10.9252 1.00000
16 -10.3400 1.00000
17 -10.2603 1.00000
18 -10.0751 1.00000
19 -9.1088 1.00000
20 -8.8629 1.00000
21 -8.0267 1.00000
22 -7.7832 1.00000
23 -7.7383 1.00000
24 -7.3080 1.00000
25 -7.1765 1.00000
26 -4.9807 1.00568
27 -4.4575 0.12204
28 -3.1633 -0.00000
29 -2.0357 -0.00000
30 -0.6198 -0.00000
31 -0.4701 -0.00000
32 -0.2705 -0.00000
33 -0.1335 -0.00000
34 -0.0557 -0.00000
35 0.0770 -0.00000
36 0.1625 -0.00000
37 0.2192 -0.00000
38 0.2588 -0.00000
39 0.2920 -0.00000
40 0.3312 -0.00000
41 0.3916 -0.00000
42 0.4059 -0.00000
43 0.4698 -0.00000
44 0.4764 -0.00000
45 0.4871 -0.00000
46 0.5283 -0.00000
47 0.5607 -0.00000
48 0.5719 -0.00000
49 0.5844 -0.00000
50 0.6114 -0.00000
51 0.6274 -0.00000
52 0.6651 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.001 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.007
-0.001 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.179 -4.580 -1.685 -1.558 -1.649 0.659 0.500 0.655
-4.580 2.584 1.181 0.966 1.165 -0.418 -0.255 -0.419
-1.685 1.181 5.099 -0.428 -0.453 -1.621 0.140 0.217
-1.558 0.966 -0.428 2.584 -0.508 0.139 -0.581 0.162
-1.649 1.165 -0.453 -0.508 4.988 0.217 0.163 -1.558
0.659 -0.418 -1.621 0.139 0.217 0.542 -0.038 -0.090
0.500 -0.255 0.140 -0.581 0.163 -0.038 0.155 -0.045
0.655 -0.419 0.217 0.162 -1.558 -0.090 -0.045 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.354 0.288 0.068 0.256 0.054 -0.002 -0.009 -0.003
0.014 0.068 0.156 0.159 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.159 0.563 0.133 -0.005 -0.050 -0.003
0.018 0.054 0.054 0.133 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1060.57415 1802.41700 172.61472 191.20176 -321.01065 -342.18026
Hartree 1711.00037 2191.13964 1036.21377 99.63565 -262.89863 -241.74368
E(xc) -214.45477 -213.26774 -214.40435 0.70471 0.02412 -0.36012
Local -3337.66183 -4531.59868 -1802.90303 -284.34929 583.06443 575.26179
n-local -86.00133 -84.44038 -95.21314 -1.73143 -2.72193 -1.96181
augment 13.16472 12.10557 16.50454 0.25909 0.46688 0.53730
Kinetic 849.13952 819.84361 882.79434 -5.59804 3.01153 10.37043
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2950231 -2.8568350 -3.4489990 0.1224406 -0.0642565 -0.0763479
in kB -0.4399343 -0.3814297 -0.4604923 0.0163476 -0.0085792 -0.0101936
external PRESSURE = -0.4272854 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.972E+02 -.596E+02 -.819E+02 0.980E+02 0.602E+02 0.801E+02 -.801E+00 -.638E+00 0.183E+01 -.287E-02 -.298E-02 -.809E-02
-.478E+02 0.317E+02 0.742E+02 0.461E+02 -.333E+02 -.731E+02 0.163E+01 0.164E+01 -.104E+01 0.453E-02 0.164E-02 -.138E-01
-.122E+03 -.130E+03 0.196E+02 0.122E+03 0.130E+03 -.196E+02 -.682E+00 -.541E+00 -.835E-02 0.156E-01 0.841E-02 -.283E-02
0.686E+02 0.169E+03 -.785E+02 -.728E+02 -.174E+03 0.814E+02 0.418E+01 0.508E+01 -.292E+01 -.473E-02 -.124E-01 0.418E-02
-.462E+02 -.115E+03 0.137E+02 0.472E+02 0.119E+03 -.144E+02 -.966E+00 -.424E+01 0.677E+00 -.121E-01 -.311E-01 0.836E-02
0.112E+03 -.163E+03 -.598E+01 -.115E+03 0.169E+03 0.583E+01 0.310E+01 -.641E+01 0.162E+00 -.182E-01 0.889E-02 -.752E-02
-.174E+02 0.291E+02 0.678E+02 0.178E+02 -.320E+02 -.726E+02 -.383E+00 0.290E+01 0.474E+01 0.158E-03 -.566E-03 -.345E-02
-.473E+02 -.340E+02 0.458E+02 0.506E+02 0.361E+02 -.501E+02 -.326E+01 -.205E+01 0.422E+01 0.232E-02 0.245E-03 -.361E-03
-.203E+02 -.493E+02 -.453E+02 0.203E+02 0.524E+02 0.501E+02 0.643E-01 -.306E+01 -.482E+01 0.314E-02 0.161E-02 -.108E-03
-.255E+02 0.757E+02 -.114E+02 0.284E+02 -.807E+02 0.117E+02 -.284E+01 0.495E+01 -.235E+00 0.652E-03 -.124E-02 0.161E-02
0.215E+02 0.912E+01 -.733E+02 -.229E+02 -.761E+01 0.785E+02 0.137E+01 -.151E+01 -.523E+01 -.190E-02 -.190E-02 0.520E-03
0.619E+02 0.366E+02 0.250E+02 -.667E+02 -.374E+02 -.280E+02 0.478E+01 0.724E+00 0.296E+01 -.950E-03 -.282E-02 -.654E-03
-.598E+02 0.455E+01 0.283E+00 0.648E+02 -.575E+01 -.183E+00 -.495E+01 0.120E+01 -.115E+00 -.589E-02 -.210E-02 0.703E-03
0.794E+01 -.379E+02 0.529E+02 -.875E+01 0.405E+02 -.576E+02 0.820E+00 -.257E+01 0.462E+01 -.211E-03 -.387E-02 0.400E-02
0.647E+01 -.461E+02 -.456E+02 -.713E+01 0.494E+02 0.498E+02 0.656E+00 -.324E+01 -.414E+01 -.621E-03 -.493E-02 -.238E-02
0.770E+02 -.138E+02 0.115E+02 -.825E+02 0.133E+02 -.126E+02 0.559E+01 0.491E+00 0.106E+01 -.215E-02 0.102E-02 -.281E-03
0.896E+01 -.501E+02 -.599E+02 -.832E+01 0.527E+02 0.648E+02 -.637E+00 -.256E+01 -.495E+01 -.306E-02 0.265E-02 -.983E-03
-.512E+01 -.590E+02 0.455E+02 0.742E+01 0.621E+02 -.495E+02 -.229E+01 -.318E+01 0.401E+01 -.383E-02 0.143E-02 -.226E-02
-.154E+03 0.119E+03 0.505E+02 0.180E+03 -.127E+03 -.700E+02 -.259E+02 0.761E+01 0.195E+02 -.789E-02 -.128E-01 -.148E-01
0.123E+03 0.169E+03 -.155E+02 -.144E+03 -.205E+03 0.193E+02 0.212E+02 0.364E+02 -.379E+01 0.117E-01 0.513E-02 0.326E-03
0.138E+03 0.537E+02 -.852E+01 -.155E+03 -.819E+02 0.613E+01 0.165E+02 0.282E+02 0.241E+01 -.409E-01 0.901E-02 -.225E-01
-----------------------------------------------------------------------------------------------
-.172E+02 -.592E+02 -.189E+02 0.284E-13 0.853E-13 -.107E-13 0.172E+02 0.592E+02 0.190E+02 -.673E-01 -.367E-01 -.603E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74801 10.23926 10.70643 -0.015691 -0.010422 0.010768
6.84936 10.93516 9.36780 0.002346 -0.003947 -0.007390
7.54350 12.07400 9.49847 0.008223 0.017104 -0.010353
5.01893 7.64293 11.25589 0.012547 0.007915 0.010684
24.51935 10.14333 9.67806 -0.015194 0.022181 0.023698
3.58881 11.95130 10.54734 0.021743 -0.014826 0.004070
6.92309 10.36621 8.43121 -0.003041 -0.002336 -0.002194
8.16800 12.46844 8.69118 -0.005222 -0.003671 0.003828
7.52578 12.66034 10.42197 -0.005706 0.006382 0.005932
5.56706 6.69214 11.29978 -0.002954 -0.006137 -0.003367
4.75618 7.95346 12.28019 0.007798 -0.003283 -0.007806
4.09303 7.50511 10.67763 -0.010765 0.006356 -0.004156
25.60905 9.88195 9.70167 0.020686 -0.006074 -0.016207
24.35503 10.68370 8.71958 0.008491 0.000135 -0.016104
24.38630 10.83078 10.54473 -0.004366 0.012361 0.008852
2.51404 11.85356 10.34292 0.003856 0.001169 -0.001212
3.72253 12.44934 11.52160 -0.001965 -0.005407 -0.009582
4.04940 12.57005 9.75925 0.002523 -0.005701 0.010823
5.86516 8.60302 10.61417 -0.000506 -0.006059 0.003884
23.82658 8.97966 9.79707 -0.015202 -0.030217 -0.004022
4.14432 10.63236 10.56404 -0.007601 0.024477 -0.000146
-----------------------------------------------------------------------------------
total drift: -0.022447 -0.023356 0.012324
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7477964249 eV
energy without entropy= -111.7295117629 energy(sigma->0) = -111.74170154
d Force = 0.8467480E-04[ 0.662E-04, 0.103E-03] d Energy = 0.7396188E-04 0.107E-04
d Force =-0.1262401E+00[-0.126E+00,-0.127E+00] d Ewald =-0.1262400E+00-0.508E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5752665E-04 (-0.8398934E-02)
number of electron 53.9999993 magnetization 1.7408445
augmentation part 2.3919289 magnetization 0.1753914
free energy = -0.111747745090E+03 energy without entropy= -0.111729026833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6604590E-04 (-0.1492575E-03)
number of electron 53.9999993 magnetization 1.7404554
augmentation part 2.3927877 magnetization 0.1813203
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6907
0.6907
free energy = -0.111747811136E+03 energy without entropy= -0.111728357511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3043502E-04 (-0.1332284E-04)
number of electron 53.9999993 magnetization 1.7406364
augmentation part 2.3913170 magnetization 0.1655730
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
1.1207 0.2566
free energy = -0.111747780701E+03 energy without entropy= -0.111730523682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7451042E-05 (-0.5616299E-05)
number of electron 53.9999993 magnetization 1.7406364
augmentation part 2.3913170 magnetization 0.1655730
free energy = -0.111747788152E+03 energy without entropy= -0.111730168330E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3575 2 -59.1200 3 -59.3891 4 -60.0060 5 -59.2592
6 -60.1048 7 -42.5216 8 -42.5433 9 -42.5561 10 -42.2506
11 -42.3058 12 -42.2210 13 -42.1580 14 -41.4237 15 -41.5421
16 -42.3587 17 -42.3676 18 -42.3564 19 -81.0681 20 -79.6846
21 -81.1058
E-fermi : -4.5601 XC(G=0): -0.2837 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9356 1.00000
2 -25.4779 1.00000
3 -24.4458 1.00000
4 -19.3856 1.00000
5 -17.5495 1.00000
6 -17.1601 1.00000
7 -15.7137 1.00000
8 -14.7333 1.00000
9 -13.3710 1.00000
10 -12.2633 1.00000
11 -11.9260 1.00000
12 -11.4303 1.00000
13 -11.3517 1.00000
14 -11.1721 1.00000
15 -10.9379 1.00000
16 -10.7265 1.00000
17 -10.3958 1.00000
18 -10.3528 1.00000
19 -9.5383 1.00000
20 -9.0501 1.00000
21 -8.2087 1.00000
22 -7.8664 1.00000
23 -7.8257 1.00000
24 -7.3601 1.00000
25 -7.2692 1.00000
26 -6.4489 1.00000
27 -5.3834 1.00000
28 -4.6621 0.87545
29 -2.1054 -0.00000
30 -0.7400 -0.00000
31 -0.5864 -0.00000
32 -0.3361 -0.00000
33 -0.2344 -0.00000
34 -0.1103 -0.00000
35 -0.0889 -0.00000
36 0.1375 -0.00000
37 0.1694 -0.00000
38 0.2203 -0.00000
39 0.2713 -0.00000
40 0.2994 -0.00000
41 0.3413 -0.00000
42 0.3513 -0.00000
43 0.4124 -0.00000
44 0.4621 -0.00000
45 0.4710 -0.00000
46 0.5232 -0.00000
47 0.5560 -0.00000
48 0.5716 -0.00000
49 0.5808 -0.00000
50 0.6091 -0.00000
51 0.6268 -0.00000
52 0.6562 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8443 1.00000
2 -25.3876 1.00000
3 -23.5524 1.00000
4 -19.3431 1.00000
5 -17.5204 1.00000
6 -17.1402 1.00000
7 -15.3878 1.00000
8 -14.6616 1.00000
9 -13.2707 1.00000
10 -12.2144 1.00000
11 -11.8603 1.00000
12 -11.3726 1.00000
13 -11.3215 1.00000
14 -11.1353 1.00000
15 -10.9226 1.00000
16 -10.3441 1.00000
17 -10.2600 1.00000
18 -10.0753 1.00000
19 -9.1078 1.00000
20 -8.8602 1.00000
21 -8.0258 1.00000
22 -7.7834 1.00000
23 -7.7388 1.00000
24 -7.3107 1.00000
25 -7.1770 1.00000
26 -4.9802 1.00571
27 -4.4560 0.11884
28 -3.1637 -0.00000
29 -2.0301 -0.00000
30 -0.6145 -0.00000
31 -0.4635 -0.00000
32 -0.2646 -0.00000
33 -0.1234 -0.00000
34 -0.0484 -0.00000
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36 0.1694 -0.00000
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40 0.3353 -0.00000
41 0.4029 -0.00000
42 0.4220 -0.00000
43 0.4754 -0.00000
44 0.4872 -0.00000
45 0.4981 -0.00000
46 0.5383 -0.00000
47 0.5654 -0.00000
48 0.5770 -0.00000
49 0.5931 -0.00000
50 0.6133 -0.00000
51 0.6350 -0.00000
52 0.6718 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.438 -0.002 0.015 -0.003 -0.004 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.177 -4.580 -1.682 -1.557 -1.653 0.658 0.500 0.656
-4.580 2.585 1.180 0.967 1.168 -0.418 -0.255 -0.420
-1.682 1.180 5.097 -0.426 -0.453 -1.621 0.140 0.218
-1.557 0.967 -0.426 2.585 -0.507 0.139 -0.580 0.162
-1.653 1.168 -0.453 -0.507 4.988 0.217 0.163 -1.558
0.658 -0.418 -1.621 0.139 0.217 0.542 -0.038 -0.090
0.500 -0.255 0.140 -0.580 0.163 -0.038 0.155 -0.045
0.656 -0.420 0.218 0.162 -1.558 -0.090 -0.045 0.512
total augmentation occupancy for first ion, spin component: 2
0.560 -0.354 0.013 -0.051 0.017 -0.012 -0.018 -0.010
-0.354 0.289 0.068 0.258 0.055 -0.002 -0.009 -0.003
0.013 0.068 0.156 0.159 0.054 -0.043 -0.003 -0.004
-0.051 0.258 0.159 0.565 0.134 -0.006 -0.050 -0.003
0.017 0.055 0.054 0.134 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1060.08162 1803.24363 172.52913 191.55825 -321.01511 -342.71690
Hartree 1710.54629 2191.75430 1036.41807 99.77109 -262.87740 -242.06667
E(xc) -214.45877 -213.26987 -214.40903 0.70524 0.02306 -0.36123
Local -3336.70750 -4532.98184 -1803.13378 -284.80549 583.05848 576.03233
n-local -85.97576 -84.42359 -95.19462 -1.73938 -2.70519 -1.96788
augment 13.15513 12.09917 16.50146 0.26202 0.46332 0.54411
Kinetic 849.10626 819.80399 882.84282 -5.57756 2.98850 10.45494
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3085880 -2.8300646 -3.5017985 0.1741772 -0.0643384 -0.0813020
in kB -0.4417454 -0.3778554 -0.4675418 0.0232552 -0.0085901 -0.0108550
external PRESSURE = -0.4290476 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.973E+02 -.595E+02 -.818E+02 0.981E+02 0.602E+02 0.801E+02 -.802E+00 -.661E+00 0.177E+01 -.578E-02 -.683E-02 -.185E-01
-.478E+02 0.319E+02 0.742E+02 0.461E+02 -.336E+02 -.731E+02 0.162E+01 0.161E+01 -.105E+01 0.153E-01 0.107E-01 -.330E-01
-.122E+03 -.130E+03 0.197E+02 0.122E+03 0.131E+03 -.197E+02 -.671E+00 -.518E+00 -.526E-02 0.248E-01 0.205E-01 -.117E-01
0.688E+02 0.169E+03 -.785E+02 -.730E+02 -.174E+03 0.815E+02 0.418E+01 0.507E+01 -.292E+01 -.112E-01 -.283E-01 0.547E-02
-.463E+02 -.114E+03 0.137E+02 0.473E+02 0.119E+03 -.144E+02 -.976E+00 -.424E+01 0.680E+00 -.331E-01 -.724E-01 0.156E-01
0.112E+03 -.163E+03 -.603E+01 -.115E+03 0.169E+03 0.589E+01 0.309E+01 -.641E+01 0.157E+00 -.364E-01 0.254E-01 -.120E-01
-.175E+02 0.291E+02 0.678E+02 0.179E+02 -.320E+02 -.725E+02 -.384E+00 0.290E+01 0.473E+01 0.129E-02 -.886E-03 -.775E-02
-.473E+02 -.341E+02 0.458E+02 0.505E+02 0.361E+02 -.501E+02 -.326E+01 -.205E+01 0.421E+01 0.357E-02 0.148E-02 -.149E-02
-.203E+02 -.494E+02 -.453E+02 0.202E+02 0.524E+02 0.501E+02 0.689E-01 -.307E+01 -.482E+01 0.544E-02 0.466E-02 -.151E-02
-.253E+02 0.758E+02 -.112E+02 0.282E+02 -.808E+02 0.114E+02 -.282E+01 0.495E+01 -.217E+00 0.831E-03 -.402E-02 0.224E-02
0.213E+02 0.923E+01 -.733E+02 -.227E+02 -.774E+01 0.785E+02 0.136E+01 -.150E+01 -.523E+01 -.418E-02 -.482E-02 0.214E-02
0.620E+02 0.365E+02 0.249E+02 -.668E+02 -.372E+02 -.278E+02 0.478E+01 0.712E+00 0.295E+01 -.313E-02 -.588E-02 -.153E-02
-.598E+02 0.454E+01 0.300E+00 0.648E+02 -.574E+01 -.200E+00 -.495E+01 0.119E+01 -.114E+00 -.144E-01 -.503E-02 0.107E-02
0.797E+01 -.379E+02 0.529E+02 -.879E+01 0.405E+02 -.576E+02 0.825E+00 -.257E+01 0.462E+01 -.122E-02 -.101E-01 0.962E-02
0.649E+01 -.461E+02 -.456E+02 -.715E+01 0.494E+02 0.498E+02 0.660E+00 -.324E+01 -.414E+01 -.222E-02 -.121E-01 -.630E-02
0.769E+02 -.138E+02 0.117E+02 -.825E+02 0.133E+02 -.128E+02 0.558E+01 0.488E+00 0.107E+01 -.581E-02 0.270E-02 -.754E-03
0.906E+01 -.500E+02 -.599E+02 -.843E+01 0.526E+02 0.649E+02 -.627E+00 -.255E+01 -.495E+01 -.649E-02 0.611E-02 -.936E-03
-.519E+01 -.590E+02 0.454E+02 0.750E+01 0.622E+02 -.494E+02 -.230E+01 -.318E+01 0.401E+01 -.683E-02 0.435E-02 -.434E-02
-.154E+03 0.119E+03 0.506E+02 0.180E+03 -.126E+03 -.701E+02 -.259E+02 0.760E+01 0.195E+02 -.105E-01 -.461E-01 -.291E-01
0.123E+03 0.169E+03 -.156E+02 -.144E+03 -.205E+03 0.194E+02 0.212E+02 0.364E+02 -.380E+01 0.143E-01 0.149E-01 0.241E-04
0.138E+03 0.536E+02 -.857E+01 -.155E+03 -.818E+02 0.621E+01 0.165E+02 0.282E+02 0.240E+01 -.792E-01 0.155E-01 -.391E-01
-----------------------------------------------------------------------------------------------
-.171E+02 -.591E+02 -.187E+02 0.284E-13 -.426E-13 0.124E-13 0.172E+02 0.591E+02 0.189E+02 -.155E+00 -.901E-01 -.132E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74920 10.23861 10.70703 -0.006005 -0.000807 0.013153
6.85013 10.93569 9.36789 -0.036656 -0.073922 -0.017937
7.54208 12.07447 9.49773 0.043830 0.076856 -0.005298
5.01897 7.64351 11.25544 -0.007138 -0.021939 0.027752
24.51910 10.14291 9.67760 -0.022704 0.022331 0.020093
3.59026 11.95138 10.54838 0.015415 -0.026499 0.003516
6.92420 10.36564 8.43166 -0.002220 0.003526 0.004542
8.16613 12.47022 8.69065 -0.005459 -0.006641 0.002068
7.52344 12.66175 10.42056 -0.005775 0.006680 0.010835
5.56422 6.69048 11.29605 -0.003862 0.004757 -0.001900
4.75871 7.95172 12.28170 0.012463 -0.004857 -0.024081
4.09123 7.50802 10.67887 -0.003392 0.013563 0.001061
25.60889 9.88200 9.70096 0.019423 -0.009213 -0.013251
24.35402 10.68294 8.71945 0.009277 0.005370 -0.025321
24.38541 10.83037 10.54390 -0.000702 0.015220 0.016005
2.51567 11.85406 10.34118 0.013461 0.000493 0.002829
3.72209 12.44790 11.52373 -0.002610 -0.004445 -0.012968
4.05240 12.57078 9.76176 0.005458 -0.005113 0.011700
5.86594 8.60220 10.61446 0.005499 0.009202 -0.006307
23.82572 8.97947 9.79699 -0.012516 -0.038428 -0.001124
4.14567 10.63200 10.56500 -0.015789 0.033867 -0.005366
-----------------------------------------------------------------------------------
total drift: -0.025322 -0.026154 0.011513
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7477881517 eV
energy without entropy= -111.7301683300 energy(sigma->0) = -111.74191488
d Force = 0.4124887E-04[-0.499E-04, 0.132E-03] d Energy =-0.8273230E-05 0.495E-04
d Force =-0.2485056E+00[-0.246E+00,-0.251E+00] d Ewald =-0.2485052E+00-0.431E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4676012E-06 (-0.6625546E-03)
number of electron 53.9999991 magnetization 1.7396317
augmentation part 2.3938518 magnetization 0.1944476
free energy = -0.111747780233E+03 energy without entropy= -0.111726618770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5009502E-03 (-0.1529610E-03)
number of electron 53.9999992 magnetization 1.7403976
augmentation part 2.3887950 magnetization 0.1423870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2890
0.2890
free energy = -0.111747279283E+03 energy without entropy= -0.111733802816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1928548E-03 (-0.6495540E-04)
number of electron 53.9999991 magnetization 1.7407754
augmentation part 2.3905005 magnetization 0.1558182
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3864
0.3864 0.3864
free energy = -0.111747472138E+03 energy without entropy= -0.111731192764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1376465E-03 (-0.1238906E-04)
number of electron 53.9999991 magnetization 1.7407561
augmentation part 2.3923227 magnetization 0.1774848
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4222
0.5107 0.3779 0.3779
free energy = -0.111747609784E+03 energy without entropy= -0.111728637862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2320864E-03 (-0.1456250E-05)
number of electron 53.9999991 magnetization 1.7407610
augmentation part 2.3921615 magnetization 0.1755843
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3506
0.3890 0.3890 0.3121 0.3121
free energy = -0.111747841871E+03 energy without entropy= -0.111729110328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2980349E-05 (-0.1208211E-06)
number of electron 53.9999991 magnetization 1.7407610
augmentation part 2.3921615 magnetization 0.1755843
free energy = -0.111747844851E+03 energy without entropy= -0.111729095097E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3556 2 -59.1190 3 -59.3898 4 -60.0055 5 -59.2607
6 -60.1055 7 -42.5220 8 -42.5434 9 -42.5562 10 -42.2520
11 -42.3070 12 -42.2209 13 -42.1593 14 -41.4228 15 -41.5445
16 -42.3630 17 -42.3666 18 -42.3573 19 -81.0665 20 -79.6890
21 -81.1041
E-fermi : -4.5610 XC(G=0): -0.2837 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9342 1.00000
2 -25.4765 1.00000
3 -24.4493 1.00000
4 -19.3833 1.00000
5 -17.5497 1.00000
6 -17.1605 1.00000
7 -15.7150 1.00000
8 -14.7338 1.00000
9 -13.3704 1.00000
10 -12.2625 1.00000
11 -11.9256 1.00000
12 -11.4298 1.00000
13 -11.3516 1.00000
14 -11.1717 1.00000
15 -10.9385 1.00000
16 -10.7280 1.00000
17 -10.3942 1.00000
18 -10.3543 1.00000
19 -9.5410 1.00000
20 -9.0506 1.00000
21 -8.2085 1.00000
22 -7.8660 1.00000
23 -7.8253 1.00000
24 -7.3590 1.00000
25 -7.2685 1.00000
26 -6.4508 1.00000
27 -5.3865 1.00000
28 -4.6610 0.87027
29 -2.1067 -0.00000
30 -0.7388 -0.00000
31 -0.5856 -0.00000
32 -0.3341 -0.00000
33 -0.2304 -0.00000
34 -0.1053 -0.00000
35 -0.0885 -0.00000
36 0.1263 -0.00000
37 0.1658 -0.00000
38 0.2198 -0.00000
39 0.2706 -0.00000
40 0.2975 -0.00000
41 0.3320 -0.00000
42 0.3511 -0.00000
43 0.4208 -0.00000
44 0.4681 -0.00000
45 0.4743 -0.00000
46 0.5203 -0.00000
47 0.5539 -0.00000
48 0.5711 -0.00000
49 0.5827 -0.00000
50 0.6026 -0.00000
51 0.6194 -0.00000
52 0.6520 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8428 1.00000
2 -25.3862 1.00000
3 -23.5557 1.00000
4 -19.3408 1.00000
5 -17.5206 1.00000
6 -17.1405 1.00000
7 -15.3889 1.00000
8 -14.6621 1.00000
9 -13.2701 1.00000
10 -12.2136 1.00000
11 -11.8599 1.00000
12 -11.3721 1.00000
13 -11.3216 1.00000
14 -11.1349 1.00000
15 -10.9233 1.00000
16 -10.3425 1.00000
17 -10.2610 1.00000
18 -10.0766 1.00000
19 -9.1101 1.00000
20 -8.8608 1.00000
21 -8.0255 1.00000
22 -7.7828 1.00000
23 -7.7384 1.00000
24 -7.3095 1.00000
25 -7.1763 1.00000
26 -4.9824 1.00557
27 -4.4589 0.12416
28 -3.1624 -0.00000
29 -2.0315 -0.00000
30 -0.6218 -0.00000
31 -0.4680 -0.00000
32 -0.2723 -0.00000
33 -0.1352 -0.00000
34 -0.0567 -0.00000
35 0.0786 -0.00000
36 0.1830 -0.00000
37 0.2271 -0.00000
38 0.2636 -0.00000
39 0.2934 -0.00000
40 0.3441 -0.00000
41 0.3973 -0.00000
42 0.4144 -0.00000
43 0.4712 -0.00000
44 0.4779 -0.00000
45 0.4944 -0.00000
46 0.5397 -0.00000
47 0.5640 -0.00000
48 0.5834 -0.00000
49 0.5938 -0.00000
50 0.6157 -0.00000
51 0.6467 -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
19.733 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1060.21648 1803.01775 172.55267 191.46085 -321.01392 -342.57016
Hartree 1710.81329 2191.41777 1036.18667 99.74315 -262.85762 -241.99015
E(xc) -214.45644 -213.26841 -214.40541 0.70532 0.02360 -0.36004
Local -3337.14119 -4532.42254 -1802.79143 -284.65353 583.02634 575.88246
n-local -86.02315 -84.45840 -95.23275 -1.72715 -2.71995 -1.96280
augment 13.16968 12.10840 16.50742 0.25654 0.46583 0.53915
Kinetic 849.19737 819.86160 882.80702 -5.62226 2.99865 10.39206
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2798177 -2.7996862 -3.4316597 0.1629308 -0.0770587 -0.0694803
in kB -0.4379041 -0.3737995 -0.4581773 0.0217537 -0.0102885 -0.0092767
external PRESSURE = -0.4232936 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
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0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.973E+02 -.596E+02 -.819E+02 0.981E+02 0.602E+02 0.801E+02 -.781E+00 -.630E+00 0.185E+01 -.548E-03 0.969E-03 0.548E-03
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0.903E+01 -.501E+02 -.599E+02 -.840E+01 0.526E+02 0.648E+02 -.630E+00 -.255E+01 -.495E+01 0.610E-03 -.241E-03 0.474E-03
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-----------------------------------------------------------------------------------------------
-.172E+02 -.592E+02 -.190E+02 0.853E-13 0.426E-13 -.497E-13 0.172E+02 0.592E+02 0.190E+02 0.884E-02 0.741E-02 0.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74888 10.23879 10.70687 -0.012397 -0.010244 0.001925
6.84992 10.93554 9.36787 -0.024949 -0.053218 -0.012840
7.54247 12.07434 9.49793 0.036320 0.063166 -0.005588
5.01896 7.64335 11.25556 -0.002443 -0.015351 0.024405
24.51917 10.14303 9.67773 -0.017902 0.014097 0.028133
3.58986 11.95136 10.54809 0.015146 -0.021894 0.003280
6.92389 10.36580 8.43153 -0.003271 0.000118 0.002483
8.16664 12.46973 8.69079 -0.005949 -0.006030 0.002918
7.52408 12.66137 10.42094 -0.005513 0.006393 0.008925
5.56500 6.69094 11.29707 -0.004189 0.001834 -0.002307
4.75802 7.95220 12.28128 0.011222 -0.005257 -0.020177
4.09173 7.50722 10.67853 -0.005736 0.011476 -0.000258
25.60894 9.88198 9.70116 0.017988 -0.006449 -0.015467
24.35430 10.68315 8.71948 0.008515 0.003737 -0.022105
24.38565 10.83048 10.54413 -0.002969 0.014026 0.011672
2.51522 11.85392 10.34166 0.011476 0.000560 0.001872
3.72221 12.44829 11.52315 -0.003544 -0.004793 -0.012628
4.05158 12.57058 9.76107 0.003940 -0.005480 0.011869
5.86573 8.60242 10.61438 0.007505 0.008100 -0.001612
23.82596 8.97952 9.79701 -0.010730 -0.025900 -0.004266
4.14530 10.63210 10.56474 -0.012519 0.031109 -0.000233
-----------------------------------------------------------------------------------
total drift: -0.019581 -0.020629 0.009000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7478448509 eV
energy without entropy= -111.7290950968 energy(sigma->0) = -111.74159493
d Force = 0.7293386E-05[ 0.938E-06, 0.136E-04] d Energy = 0.5669924E-04-0.494E-04
d Force = 0.6747967E-01[ 0.677E-01, 0.673E-01] d Ewald = 0.6747966E-01 0.903E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5290626E-04 (-0.5997569E-03)
number of electron 53.9999993 magnetization 1.7407974
augmentation part 2.3920560 magnetization 0.1751502
free energy = -0.111747894777E+03 energy without entropy= -0.111729227043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1450851E-04 (-0.1303239E-04)
number of electron 53.9999993 magnetization 1.7407571
augmentation part 2.3922996 magnetization 0.1768366
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3970
0.3970
free energy = -0.111747909285E+03 energy without entropy= -0.111729013845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 3) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1665951E-05 (-0.8297470E-06)
number of electron 53.9999993 magnetization 1.7407571
augmentation part 2.3922996 magnetization 0.1768366
free energy = -0.111747907619E+03 energy without entropy= -0.111729229875E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3562 2 -59.1194 3 -59.3899 4 -60.0053 5 -59.2604
6 -60.1049 7 -42.5229 8 -42.5457 9 -42.5569 10 -42.2511
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16 -42.3599 17 -42.3677 18 -42.3570 19 -81.0683 20 -79.6882
21 -81.1049
E-fermi : -4.5612 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
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2 -25.4780 1.00000
3 -24.4471 1.00000
4 -19.3825 1.00000
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50 0.6031 -0.00000
51 0.6207 -0.00000
52 0.6524 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8442 1.00000
2 -25.3878 1.00000
3 -23.5537 1.00000
4 -19.3401 1.00000
5 -17.5203 1.00000
6 -17.1402 1.00000
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13 -11.3216 1.00000
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23 -7.7381 1.00000
24 -7.3093 1.00000
25 -7.1766 1.00000
26 -4.9821 1.00563
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48 0.5821 -0.00000
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50 0.6153 -0.00000
51 0.6453 -0.00000
52 0.6803 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.539 38.437 -0.002 0.014 -0.003 -0.004 0.027 -0.007
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0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
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pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1059.99307 1803.20810 172.58132 191.41502 -320.97959 -342.73700
Hartree 1710.65869 2191.55476 1036.21069 99.75493 -262.80901 -242.12201
E(xc) -214.45601 -213.26725 -214.40478 0.70509 0.02372 -0.36075
Local -3336.76016 -4532.75025 -1802.84748 -284.63183 582.91266 576.22012
n-local -86.01943 -84.45775 -95.23549 -1.72753 -2.72657 -1.94777
augment 13.16845 12.10867 16.50872 0.25699 0.46890 0.53358
Kinetic 849.18302 819.85248 882.81448 -5.61661 3.03007 10.34882
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2882324 -2.8070926 -3.4283940 0.1560676 -0.0798152 -0.0650099
in kB -0.4390276 -0.3747883 -0.4577413 0.0208373 -0.0106565 -0.0086798
external PRESSURE = -0.4238524 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.797E+01 -.379E+02 0.529E+02 -.878E+01 0.405E+02 -.576E+02 0.824E+00 -.257E+01 0.462E+01 0.639E-04 -.139E-03 0.181E-03
0.648E+01 -.462E+02 -.456E+02 -.715E+01 0.494E+02 0.498E+02 0.660E+00 -.324E+01 -.415E+01 0.119E-02 -.281E-03 -.855E-03
0.769E+02 -.138E+02 0.117E+02 -.825E+02 0.133E+02 -.128E+02 0.558E+01 0.487E+00 0.107E+01 -.225E-03 0.610E-04 -.531E-04
0.906E+01 -.500E+02 -.599E+02 -.844E+01 0.526E+02 0.649E+02 -.627E+00 -.255E+01 -.495E+01 -.627E-03 0.539E-03 -.465E-03
-.519E+01 -.590E+02 0.454E+02 0.750E+01 0.622E+02 -.494E+02 -.230E+01 -.318E+01 0.401E+01 -.139E-02 -.648E-04 -.858E-03
-.154E+03 0.119E+03 0.505E+02 0.180E+03 -.127E+03 -.701E+02 -.259E+02 0.761E+01 0.195E+02 -.589E-02 0.411E-02 -.237E-02
0.123E+03 0.169E+03 -.156E+02 -.144E+03 -.205E+03 0.193E+02 0.212E+02 0.364E+02 -.380E+01 0.105E-01 0.482E-02 -.907E-03
0.138E+03 0.537E+02 -.861E+01 -.155E+03 -.819E+02 0.621E+01 0.165E+02 0.282E+02 0.241E+01 -.802E-02 -.259E-02 -.746E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.592E+02 -.189E+02 -.284E-13 0.142E-13 0.977E-14 0.172E+02 0.592E+02 0.190E+02 -.196E-02 -.445E-03 -.184E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74914 10.23857 10.70703 -0.011766 -0.006827 0.000336
6.85003 10.93547 9.36784 -0.020659 -0.044816 -0.009373
7.54224 12.07471 9.49772 0.026169 0.051797 -0.004090
5.01896 7.64344 11.25554 -0.007374 -0.020744 0.021288
24.51903 10.14297 9.67772 -0.018485 0.010551 0.029318
3.59031 11.95129 10.54838 0.011396 -0.019837 0.002781
6.92417 10.36565 8.43166 -0.002680 -0.001013 0.000568
8.16613 12.47017 8.69067 -0.002601 -0.003940 -0.001718
7.52345 12.66176 10.42061 -0.005029 0.007976 0.010799
5.56424 6.69051 11.29608 -0.003152 0.002879 -0.001748
4.75873 7.95172 12.28160 0.011437 -0.004491 -0.019954
4.09123 7.50803 10.67886 -0.002463 0.013098 0.001940
25.60897 9.88197 9.70091 0.014006 -0.006658 -0.016493
24.35407 10.68296 8.71936 0.009656 0.002425 -0.021856
24.38541 10.83043 10.54395 -0.002929 0.015739 0.012831
2.51570 11.85405 10.34121 0.013554 0.000347 0.002893
3.72208 12.44789 11.52366 -0.003150 -0.004211 -0.012441
4.05238 12.57075 9.76178 0.005234 -0.005128 0.011642
5.86596 8.60224 10.61445 0.007108 0.008480 -0.001498
23.82569 8.97937 9.79698 -0.008246 -0.022879 -0.005342
4.14560 10.63212 10.56499 -0.010027 0.027252 0.000119
-----------------------------------------------------------------------------------
total drift: -0.022826 -0.020131 0.009681
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7479076194 eV
energy without entropy= -111.7292298747 energy(sigma->0) = -111.74168170
d Force = 0.6280296E-04[ 0.594E-04, 0.662E-04] d Energy = 0.6276847E-04 0.345E-07
d Force = 0.4408866E-02[ 0.460E-02, 0.421E-02] d Ewald = 0.4408874E-02-0.819E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000063 1 .order -0.000063 -0.000066 -0.000059
(g-gl).g = 0.828E-03 g.g = 0.829E-03 gl.gl = 0.545E-03
g(Force) = 0.829E-03 g(Stress)= 0.000E+00 ortho =-0.734E-05
gamma = 1.51823
trial = 0.08094
opt step = 0.32374 (harmonic = 0.79282) maximal distance =0.00323504
next E = -111.748169 (d E = -0.00032)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6969930E-04 (-0.5396750E-02)
number of electron 53.9999997 magnetization 1.7409521
augmentation part 2.3917358 magnetization 0.1731548
free energy = -0.111747978985E+03 energy without entropy= -0.111729627271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4141440E-04 (-0.1056493E-03)
number of electron 53.9999997 magnetization 1.7406689
augmentation part 2.3929125 magnetization 0.1832835
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3847
0.3847
free energy = -0.111748020399E+03 energy without entropy= -0.111728262683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1668089E-04 (-0.1039345E-04)
number of electron 53.9999997 magnetization 1.7406256
augmentation part 2.3920291 magnetization 0.1746730
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
1.0553 0.3561
free energy = -0.111748003718E+03 energy without entropy= -0.111729546317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1221413E-04 (-0.9417637E-05)
number of electron 53.9999997 magnetization 1.7410696
augmentation part 2.3913336 magnetization 0.1663484
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7993
1.2229 0.5875 0.5875
free energy = -0.111748015932E+03 energy without entropy= -0.111730504309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4001718E-04 (-0.9119610E-05)
number of electron 53.9999997 magnetization 1.7407929
augmentation part 2.3933489 magnetization 0.1902860
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0266
2.3365 1.0075 0.3813 0.3813
free energy = -0.111747975915E+03 energy without entropy= -0.111727492907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 6) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.4685581E-04 (-0.7907129E-05)
number of electron 53.9999997 magnetization 1.7407760
augmentation part 2.3921129 magnetization 0.1758517
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
2.0366 2.0366 0.7605 0.3863 0.3863
free energy = -0.111747929059E+03 energy without entropy= -0.111729218614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7405150E-04 (-0.6719183E-05)
number of electron 53.9999997 magnetization 1.7408139
augmentation part 2.3919391 magnetization 0.1731695
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9468
1.6405 1.2704 1.2704 0.3865 0.3865 0.7263
free energy = -0.111748003111E+03 energy without entropy= -0.111729636419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1682946E-04 (-0.2724347E-05)
number of electron 53.9999997 magnetization 1.7407916
augmentation part 2.3921066 magnetization 0.1754433
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
2.3135 1.8445 1.8445 0.8952 0.3866 0.3866 0.6772
free energy = -0.111748019940E+03 energy without entropy= -0.111729350573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4093031E-06 (-0.6338619E-05)
number of electron 53.9999997 magnetization 1.7407916
augmentation part 2.3921066 magnetization 0.1754433
free energy = -0.111748020350E+03 energy without entropy= -0.111729321912E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3572 2 -59.1204 3 -59.3898 4 -60.0064 5 -59.2613
6 -60.1050 7 -42.5241 8 -42.5507 9 -42.5589 10 -42.2498
11 -42.3076 12 -42.2150 13 -42.1567 14 -41.4302 15 -41.5380
16 -42.3585 17 -42.3664 18 -42.3569 19 -81.0690 20 -79.6882
21 -81.1058
E-fermi : -4.5618 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 -25.9387 1.00000
2 -25.4814 1.00000
3 -24.4432 1.00000
4 -19.3803 1.00000
5 -17.5491 1.00000
6 -17.1598 1.00000
7 -15.7151 1.00000
8 -14.7367 1.00000
9 -13.3726 1.00000
10 -12.2654 1.00000
11 -11.9265 1.00000
12 -11.4318 1.00000
13 -11.3518 1.00000
14 -11.1736 1.00000
15 -10.9369 1.00000
16 -10.7252 1.00000
17 -10.3929 1.00000
18 -10.3524 1.00000
19 -9.5391 1.00000
20 -9.0525 1.00000
21 -8.2097 1.00000
22 -7.8664 1.00000
23 -7.8241 1.00000
24 -7.3577 1.00000
25 -7.2682 1.00000
26 -6.4531 1.00000
27 -5.3865 1.00000
28 -4.6619 0.87027
29 -2.1096 -0.00000
30 -0.7388 -0.00000
31 -0.5848 -0.00000
32 -0.3334 -0.00000
33 -0.2286 -0.00000
34 -0.1031 -0.00000
35 -0.0866 -0.00000
36 0.1284 -0.00000
37 0.1678 -0.00000
38 0.2239 -0.00000
39 0.2734 -0.00000
40 0.3018 -0.00000
41 0.3357 -0.00000
42 0.3565 -0.00000
43 0.4270 -0.00000
44 0.4749 -0.00000
45 0.4799 -0.00000
46 0.5323 -0.00000
47 0.5620 -0.00000
48 0.5743 -0.00000
49 0.5858 -0.00000
50 0.6069 -0.00000
51 0.6288 -0.00000
52 0.6584 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8473 1.00000
2 -25.3912 1.00000
3 -23.5490 1.00000
4 -19.3378 1.00000
5 -17.5199 1.00000
6 -17.1398 1.00000
7 -15.3895 1.00000
8 -14.6651 1.00000
9 -13.2723 1.00000
10 -12.2165 1.00000
11 -11.8609 1.00000
12 -11.3739 1.00000
13 -11.3219 1.00000
14 -11.1367 1.00000
15 -10.9216 1.00000
16 -10.3413 1.00000
17 -10.2594 1.00000
18 -10.0746 1.00000
19 -9.1083 1.00000
20 -8.8625 1.00000
21 -8.0269 1.00000
22 -7.7826 1.00000
23 -7.7374 1.00000
24 -7.3080 1.00000
25 -7.1764 1.00000
26 -4.9823 1.00567
27 -4.4597 0.12406
28 -3.1636 -0.00000
29 -2.0341 -0.00000
30 -0.6206 -0.00000
31 -0.4704 -0.00000
32 -0.2716 -0.00000
33 -0.1355 -0.00000
34 -0.0545 -0.00000
35 0.0770 -0.00000
36 0.1791 -0.00000
37 0.2228 -0.00000
38 0.2609 -0.00000
39 0.2913 -0.00000
40 0.3437 -0.00000
41 0.3922 -0.00000
42 0.4152 -0.00000
43 0.4687 -0.00000
44 0.4840 -0.00000
45 0.4921 -0.00000
46 0.5350 -0.00000
47 0.5673 -0.00000
48 0.5848 -0.00000
49 0.5966 -0.00000
50 0.6155 -0.00000
51 0.6422 -0.00000
52 0.6790 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.438 -0.002 0.014 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.174 -4.578 -1.683 -1.556 -1.654 0.659 0.500 0.657
-4.578 2.583 1.180 0.965 1.168 -0.418 -0.255 -0.420
-1.683 1.180 5.099 -0.426 -0.455 -1.621 0.139 0.218
-1.556 0.965 -0.426 2.583 -0.507 0.139 -0.580 0.162
-1.654 1.168 -0.455 -0.507 4.985 0.218 0.163 -1.557
0.659 -0.418 -1.621 0.139 0.218 0.542 -0.037 -0.090
0.500 -0.255 0.139 -0.580 0.163 -0.037 0.154 -0.045
0.657 -0.420 0.218 0.162 -1.557 -0.090 -0.045 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.354 0.288 0.067 0.256 0.054 -0.002 -0.009 -0.003
0.014 0.067 0.156 0.159 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.159 0.563 0.134 -0.006 -0.050 -0.003
0.018 0.054 0.054 0.134 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1059.32264 1803.77713 172.66715 191.27741 -320.87636 -343.23679
Hartree 1710.25356 2191.88567 1036.22846 99.79310 -262.71310 -242.44703
E(xc) -214.45521 -213.26459 -214.40274 0.70445 0.02502 -0.36406
Local -3335.71454 -4533.64416 -1802.93967 -284.56534 582.68126 577.07152
n-local -86.01346 -84.45388 -95.24399 -1.72524 -2.73867 -1.92115
augment 13.16537 12.10909 16.51041 0.25738 0.47553 0.52089
Kinetic 849.15479 819.82895 882.82011 -5.61046 3.09032 10.27075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3427064 -2.8176569 -3.4161223 0.1313067 -0.0560087 -0.1058725
in kB -0.4463007 -0.3761988 -0.4561028 0.0175314 -0.0074780 -0.0141355
external PRESSURE = -0.4262008 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.974E+02 -.595E+02 -.819E+02 0.982E+02 0.601E+02 0.801E+02 -.778E+00 -.623E+00 0.184E+01 -.770E-03 -.720E-03 0.387E-03
-.479E+02 0.319E+02 0.741E+02 0.463E+02 -.335E+02 -.730E+02 0.162E+01 0.163E+01 -.103E+01 -.202E-02 -.154E-02 0.166E-03
-.122E+03 -.130E+03 0.198E+02 0.122E+03 0.130E+03 -.198E+02 -.691E+00 -.540E+00 -.273E-03 -.279E-02 0.249E-02 -.123E-02
0.689E+02 0.169E+03 -.785E+02 -.731E+02 -.174E+03 0.814E+02 0.418E+01 0.505E+01 -.293E+01 0.189E-02 0.289E-02 -.183E-02
-.464E+02 -.114E+03 0.137E+02 0.473E+02 0.119E+03 -.143E+02 -.973E+00 -.425E+01 0.659E+00 -.112E-02 0.266E-02 0.259E-02
0.112E+03 -.163E+03 -.609E+01 -.115E+03 0.169E+03 0.593E+01 0.308E+01 -.642E+01 0.151E+00 0.327E-02 -.103E-02 0.163E-02
-.175E+02 0.291E+02 0.678E+02 0.179E+02 -.320E+02 -.725E+02 -.388E+00 0.290E+01 0.473E+01 -.213E-03 -.148E-03 0.163E-03
-.473E+02 -.341E+02 0.459E+02 0.505E+02 0.362E+02 -.501E+02 -.326E+01 -.206E+01 0.422E+01 -.426E-03 0.348E-03 -.206E-03
-.202E+02 -.494E+02 -.453E+02 0.201E+02 0.525E+02 0.501E+02 0.771E-01 -.307E+01 -.482E+01 -.551E-03 0.366E-03 -.367E-04
-.252E+02 0.759E+02 -.110E+02 0.280E+02 -.808E+02 0.112E+02 -.280E+01 0.496E+01 -.201E+00 0.314E-03 0.183E-03 -.136E-03
0.212E+02 0.930E+01 -.734E+02 -.226E+02 -.781E+01 0.786E+02 0.135E+01 -.149E+01 -.523E+01 0.360E-04 0.490E-03 -.179E-04
0.620E+02 0.364E+02 0.248E+02 -.668E+02 -.371E+02 -.277E+02 0.478E+01 0.700E+00 0.294E+01 0.108E-03 0.215E-03 -.291E-03
-.598E+02 0.453E+01 0.336E+00 0.648E+02 -.573E+01 -.242E+00 -.495E+01 0.119E+01 -.110E+00 0.477E-03 0.149E-03 -.110E-03
0.798E+01 -.379E+02 0.529E+02 -.879E+01 0.405E+02 -.576E+02 0.825E+00 -.256E+01 0.462E+01 0.177E-04 0.399E-03 -.256E-03
0.650E+01 -.462E+02 -.456E+02 -.717E+01 0.494E+02 0.498E+02 0.663E+00 -.325E+01 -.415E+01 -.321E-03 0.288E-03 0.249E-03
0.769E+02 -.138E+02 0.118E+02 -.824E+02 0.133E+02 -.129E+02 0.558E+01 0.484E+00 0.109E+01 0.172E-03 -.161E-03 0.185E-03
0.915E+01 -.500E+02 -.600E+02 -.854E+01 0.525E+02 0.649E+02 -.619E+00 -.255E+01 -.496E+01 0.548E-03 -.271E-03 -.354E-04
-.525E+01 -.591E+02 0.453E+02 0.756E+01 0.623E+02 -.493E+02 -.231E+01 -.318E+01 0.400E+01 0.405E-03 -.186E-03 0.216E-03
-.154E+03 0.119E+03 0.506E+02 0.180E+03 -.127E+03 -.701E+02 -.259E+02 0.763E+01 0.195E+02 0.267E-02 0.536E-03 -.925E-04
0.123E+03 0.169E+03 -.156E+02 -.144E+03 -.205E+03 0.193E+02 0.212E+02 0.364E+02 -.379E+01 -.470E-02 0.958E-03 0.788E-04
0.138E+03 0.537E+02 -.869E+01 -.155E+03 -.819E+02 0.628E+01 0.165E+02 0.282E+02 0.240E+01 0.521E-02 0.118E-02 0.403E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.592E+02 -.190E+02 -.568E-13 -.426E-13 0.711E-14 0.172E+02 0.592E+02 0.190E+02 0.222E-02 0.911E-02 0.545E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74994 10.23794 10.70752 -0.008304 -0.000054 -0.002423
6.85034 10.93526 9.36776 -0.008009 -0.017227 0.002779
7.54155 12.07583 9.49707 -0.000937 0.015001 0.002953
5.01896 7.64372 11.25547 -0.022261 -0.037996 0.013532
24.51863 10.14281 9.67768 -0.017484 -0.003958 0.023376
3.59164 11.95110 10.54923 -0.003945 -0.013142 -0.000981
6.92500 10.36520 8.43205 -0.001362 -0.004737 -0.005575
8.16459 12.47150 8.69028 0.008519 0.002273 -0.016061
7.52154 12.66295 10.41960 -0.003410 0.012442 0.017158
5.56195 6.68922 11.29311 -0.001973 0.007541 -0.000277
4.76086 7.95029 12.28255 0.012281 -0.002887 -0.020099
4.08975 7.51046 10.67984 0.007403 0.018151 0.009398
25.60905 9.88193 9.70017 -0.001064 -0.005668 -0.017374
24.35337 10.68241 8.71900 0.011871 -0.001350 -0.017700
24.38467 10.83027 10.54344 -0.002962 0.021722 0.018625
2.51712 11.85445 10.33986 0.021055 0.000240 0.005708
3.72170 12.44670 11.52519 -0.003491 -0.001759 -0.011633
4.05479 12.57126 9.76389 0.007976 -0.003605 0.010851
5.86666 8.60168 10.61466 0.008373 0.011714 -0.003045
23.82489 8.97891 9.79687 0.003167 -0.011938 -0.008148
4.14652 10.63220 10.56575 -0.005443 0.015235 -0.001062
-----------------------------------------------------------------------------------
total drift: -0.023957 -0.021393 0.011830
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7480203496 eV
energy without entropy= -111.7293219125 energy(sigma->0) = -111.74178754
d Force = 0.1369126E-03[ 0.956E-04, 0.178E-03] d Energy = 0.1127302E-03 0.242E-04
d Force = 0.1557401E-01[ 0.173E-01, 0.138E-01] d Ewald = 0.1557424E-01-0.230E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2215867E-03 (-0.2159233E-01)
number of electron 54.0000006 magnetization 1.7411558
augmentation part 2.3912109 magnetization 0.1709176
free energy = -0.111747798354E+03 energy without entropy= -0.111729819309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1898584E-03 (-0.4043931E-03)
number of electron 54.0000006 magnetization 1.7405647
augmentation part 2.3937755 magnetization 0.1928352
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3619
0.3619
free energy = -0.111747988212E+03 energy without entropy= -0.111727047531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2818399E-04 (-0.3601825E-04)
number of electron 54.0000006 magnetization 1.7404199
augmentation part 2.3919008 magnetization 0.1741090
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
1.0833 0.3389
free energy = -0.111747960028E+03 energy without entropy= -0.111729774481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7609870E-04 (-0.1231173E-04)
number of electron 54.0000006 magnetization 1.7412238
augmentation part 2.3901988 magnetization 0.1540751
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7732
1.3232 0.4983 0.4983
free energy = -0.111748036127E+03 energy without entropy= -0.111732177980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1520661E-03 (-0.2481918E-04)
number of electron 54.0000006 magnetization 1.7408407
augmentation part 2.3938065 magnetization 0.1971033
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9491
2.2226 0.8098 0.3820 0.3820
free energy = -0.111747884061E+03 energy without entropy= -0.111726649765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5419785E-04 (-0.1086228E-04)
number of electron 54.0000006 magnetization 1.7408064
augmentation part 2.3920849 magnetization 0.1770152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0146
2.1959 1.3485 0.7529 0.3879 0.3879
free energy = -0.111747938258E+03 energy without entropy= -0.111729147773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1052273E-03 (-0.2168967E-05)
number of electron 54.0000006 magnetization 1.7408534
augmentation part 2.3918843 magnetization 0.1737447
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
2.1148 2.1148 0.9604 0.6812 0.3879 0.3879
free energy = -0.111748043486E+03 energy without entropy= -0.111729681387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2330074E-04 (-0.1789046E-05)
number of electron 54.0000006 magnetization 1.7408388
augmentation part 2.3920676 magnetization 0.1760097
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0165
2.3432 1.2311 1.2311 0.8677 0.3877 0.3877 0.6671
free energy = -0.111748066786E+03 energy without entropy= -0.111729410141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3582419E-05 (-0.1511573E-05)
number of electron 54.0000006 magnetization 1.7408388
augmentation part 2.3920676 magnetization 0.1760097
free energy = -0.111748070369E+03 energy without entropy= -0.111729458776E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3595 2 -59.1212 3 -59.3889 4 -60.0074 5 -59.2615
6 -60.1048 7 -42.5277 8 -42.5618 9 -42.5629 10 -42.2465
11 -42.3086 12 -42.2060 13 -42.1506 14 -41.4329 15 -41.5387
16 -42.3520 17 -42.3660 18 -42.3564 19 -81.0750 20 -79.6880
21 -81.1086
E-fermi : -4.5634 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 -25.9461 1.00000
2 -25.4897 1.00000
3 -24.4347 1.00000
4 -19.3750 1.00000
5 -17.5483 1.00000
6 -17.1588 1.00000
7 -15.7154 1.00000
8 -14.7411 1.00000
9 -13.3762 1.00000
10 -12.2701 1.00000
11 -11.9277 1.00000
12 -11.4352 1.00000
13 -11.3522 1.00000
14 -11.1766 1.00000
15 -10.9345 1.00000
16 -10.7207 1.00000
17 -10.3907 1.00000
18 -10.3503 1.00000
19 -9.5367 1.00000
20 -9.0555 1.00000
21 -8.2119 1.00000
22 -7.8675 1.00000
23 -7.8224 1.00000
24 -7.3559 1.00000
25 -7.2681 1.00000
26 -6.4571 1.00000
27 -5.3870 1.00000
28 -4.6635 0.87039
29 -2.1138 -0.00000
30 -0.7381 -0.00000
31 -0.5852 -0.00000
32 -0.3316 -0.00000
33 -0.2281 -0.00000
34 -0.1022 -0.00000
35 -0.0862 -0.00000
36 0.1303 -0.00000
37 0.1685 -0.00000
38 0.2253 -0.00000
39 0.2758 -0.00000
40 0.3035 -0.00000
41 0.3389 -0.00000
42 0.3591 -0.00000
43 0.4284 -0.00000
44 0.4762 -0.00000
45 0.4842 -0.00000
46 0.5353 -0.00000
47 0.5653 -0.00000
48 0.5789 -0.00000
49 0.5915 -0.00000
50 0.6084 -0.00000
51 0.6327 -0.00000
52 0.6631 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8546 1.00000
2 -25.3993 1.00000
3 -23.5392 1.00000
4 -19.3325 1.00000
5 -17.5191 1.00000
6 -17.1387 1.00000
7 -15.3903 1.00000
8 -14.6695 1.00000
9 -13.2759 1.00000
10 -12.2212 1.00000
11 -11.8623 1.00000
12 -11.3767 1.00000
13 -11.3225 1.00000
14 -11.1398 1.00000
15 -10.9191 1.00000
16 -10.3391 1.00000
17 -10.2569 1.00000
18 -10.0714 1.00000
19 -9.1059 1.00000
20 -8.8652 1.00000
21 -8.0295 1.00000
22 -7.7829 1.00000
23 -7.7358 1.00000
24 -7.3059 1.00000
25 -7.1769 1.00000
26 -4.9826 1.00579
27 -4.4612 0.12382
28 -3.1655 -0.00000
29 -2.0380 -0.00000
30 -0.6195 -0.00000
31 -0.4712 -0.00000
32 -0.2706 -0.00000
33 -0.1359 -0.00000
34 -0.0541 -0.00000
35 0.0776 -0.00000
36 0.1823 -0.00000
37 0.2226 -0.00000
38 0.2606 -0.00000
39 0.2917 -0.00000
40 0.3454 -0.00000
41 0.3926 -0.00000
42 0.4182 -0.00000
43 0.4678 -0.00000
44 0.4844 -0.00000
45 0.4944 -0.00000
46 0.5362 -0.00000
47 0.5669 -0.00000
48 0.5873 -0.00000
49 0.5975 -0.00000
50 0.6169 -0.00000
51 0.6447 -0.00000
52 0.6806 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.540 38.438 -0.002 0.015 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.173 -4.577 -1.683 -1.555 -1.656 0.659 0.499 0.658
-4.577 2.583 1.180 0.964 1.169 -0.418 -0.255 -0.421
-1.683 1.180 5.102 -0.424 -0.457 -1.622 0.139 0.219
-1.555 0.964 -0.424 2.582 -0.506 0.138 -0.580 0.162
-1.656 1.169 -0.457 -0.506 4.981 0.219 0.163 -1.555
0.659 -0.418 -1.622 0.138 0.219 0.542 -0.037 -0.091
0.499 -0.255 0.139 -0.580 0.163 -0.037 0.154 -0.045
0.658 -0.421 0.219 0.162 -1.555 -0.091 -0.045 0.511
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.049 0.017 -0.012 -0.018 -0.010
-0.355 0.288 0.067 0.256 0.055 -0.002 -0.009 -0.003
0.014 0.067 0.156 0.158 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.158 0.563 0.134 -0.006 -0.050 -0.003
0.017 0.055 0.054 0.134 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1057.98092 1804.90609 172.83821 191.00162 -320.66890 -344.23297
Hartree 1709.42879 2192.58878 1036.29350 99.86122 -262.54511 -243.06970
E(xc) -214.45180 -213.25812 -214.39811 0.70320 0.02549 -0.36735
Local -3333.60063 -4535.45717 -1803.14716 -284.42375 582.27242 578.69219
n-local -85.99419 -84.44911 -95.25329 -1.72554 -2.74790 -1.88594
augment 13.16324 12.11059 16.51432 0.25866 0.48100 0.50961
Kinetic 849.11977 819.77110 882.82775 -5.59220 3.14301 10.21236
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4097556 -2.8436972 -3.3806319 0.0832085 -0.0399900 -0.1417945
in kB -0.4552528 -0.3796756 -0.4513643 0.0111096 -0.0053393 -0.0189317
external PRESSURE = -0.4287642 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.976E+02 -.594E+02 -.819E+02 0.984E+02 0.600E+02 0.801E+02 -.766E+00 -.615E+00 0.183E+01 -.255E-03 0.480E-03 0.285E-03
-.482E+02 0.319E+02 0.740E+02 0.466E+02 -.335E+02 -.729E+02 0.162E+01 0.164E+01 -.103E+01 -.623E-03 -.195E-03 0.130E-03
-.121E+03 -.130E+03 0.199E+02 0.122E+03 0.130E+03 -.199E+02 -.714E+00 -.566E+00 0.962E-02 -.159E-02 0.988E-03 -.635E-03
0.691E+02 0.169E+03 -.785E+02 -.734E+02 -.174E+03 0.815E+02 0.418E+01 0.503E+01 -.294E+01 -.167E-03 0.552E-03 -.277E-03
-.464E+02 -.114E+03 0.136E+02 0.474E+02 0.118E+03 -.143E+02 -.972E+00 -.425E+01 0.628E+00 -.104E-02 0.154E-02 0.487E-02
0.112E+03 -.163E+03 -.617E+01 -.115E+03 0.169E+03 0.602E+01 0.307E+01 -.642E+01 0.143E+00 0.157E-02 -.173E-03 0.873E-03
-.176E+02 0.292E+02 0.677E+02 0.180E+02 -.321E+02 -.725E+02 -.393E+00 0.291E+01 0.474E+01 -.777E-04 0.479E-04 0.183E-03
-.472E+02 -.342E+02 0.460E+02 0.505E+02 0.363E+02 -.502E+02 -.327E+01 -.207E+01 0.424E+01 -.340E-03 0.109E-03 0.173E-04
-.201E+02 -.495E+02 -.453E+02 0.200E+02 0.526E+02 0.501E+02 0.908E-01 -.307E+01 -.483E+01 -.326E-03 0.907E-04 -.150E-03
-.249E+02 0.760E+02 -.107E+02 0.277E+02 -.810E+02 0.109E+02 -.277E+01 0.497E+01 -.170E+00 -.530E-04 0.177E-03 -.419E-04
0.210E+02 0.945E+01 -.734E+02 -.223E+02 -.797E+01 0.787E+02 0.133E+01 -.147E+01 -.524E+01 -.251E-04 0.158E-03 -.142E-03
0.622E+02 0.362E+02 0.246E+02 -.669E+02 -.368E+02 -.275E+02 0.478E+01 0.678E+00 0.292E+01 0.137E-03 0.843E-04 -.976E-05
-.598E+02 0.451E+01 0.399E+00 0.647E+02 -.570E+01 -.313E+00 -.494E+01 0.119E+01 -.102E+00 0.128E-03 0.119E-03 0.404E-05
0.799E+01 -.379E+02 0.529E+02 -.881E+01 0.404E+02 -.576E+02 0.827E+00 -.256E+01 0.462E+01 0.152E-03 0.233E-03 0.124E-03
0.653E+01 -.462E+02 -.456E+02 -.720E+01 0.495E+02 0.498E+02 0.669E+00 -.326E+01 -.416E+01 -.344E-03 0.416E-04 0.253E-03
0.768E+02 -.139E+02 0.120E+02 -.824E+02 0.134E+02 -.131E+02 0.556E+01 0.476E+00 0.111E+01 0.132E-03 -.873E-04 0.103E-03
0.933E+01 -.499E+02 -.601E+02 -.873E+01 0.524E+02 0.650E+02 -.601E+00 -.254E+01 -.497E+01 0.312E-03 -.130E-03 -.110E-04
-.536E+01 -.592E+02 0.452E+02 0.769E+01 0.624E+02 -.492E+02 -.232E+01 -.319E+01 0.399E+01 0.228E-03 -.878E-04 0.157E-03
-.155E+03 0.119E+03 0.506E+02 0.181E+03 -.127E+03 -.702E+02 -.260E+02 0.765E+01 0.195E+02 0.238E-03 -.295E-03 0.541E-03
0.122E+03 0.169E+03 -.155E+02 -.144E+03 -.205E+03 0.193E+02 0.212E+02 0.364E+02 -.377E+01 -.125E-02 0.759E-03 0.460E-03
0.138E+03 0.538E+02 -.881E+01 -.155E+03 -.820E+02 0.641E+01 0.165E+02 0.282E+02 0.240E+01 0.206E-02 0.618E-03 0.186E-02
-----------------------------------------------------------------------------------------------
-.171E+02 -.591E+02 -.190E+02 0.000E+00 0.284E-13 -.435E-13 0.171E+02 0.591E+02 0.190E+02 -.114E-02 0.503E-02 0.859E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75153 10.23667 10.70850 0.007470 0.014428 -0.012349
6.85098 10.93484 9.36760 0.015034 0.035058 0.025948
7.54016 12.07806 9.49578 -0.058215 -0.057017 0.017046
5.01897 7.64427 11.25533 -0.052208 -0.072254 -0.002235
24.51782 10.14249 9.67761 -0.012825 -0.032718 0.004446
3.59429 11.95071 10.55094 -0.029975 -0.000586 -0.006459
6.92667 10.36430 8.43282 0.000781 -0.012240 -0.017603
8.16150 12.47416 8.68951 0.029265 0.015346 -0.044458
7.51772 12.66534 10.41758 -0.001195 0.021974 0.029804
5.55737 6.68664 11.28716 0.000190 0.017285 0.003202
4.76511 7.94742 12.28446 0.013345 0.000679 -0.020218
4.08678 7.51531 10.68180 0.026789 0.028198 0.024304
25.60923 9.88185 9.69868 -0.029246 -0.003743 -0.016120
24.35198 10.68130 8.71827 0.013771 -0.005097 -0.010875
24.38321 10.82996 10.54240 -0.002763 0.029836 0.029856
2.51996 11.85525 10.33716 0.035209 -0.000091 0.011985
3.72092 12.44432 11.52826 -0.004146 0.002555 -0.010248
4.05962 12.57229 9.76813 0.013038 -0.001092 0.010166
5.86807 8.60057 10.61508 0.009639 0.015523 -0.004622
23.82328 8.97800 9.79665 0.022126 0.011163 -0.009864
4.14835 10.63236 10.56726 0.003915 -0.007209 -0.001705
-----------------------------------------------------------------------------------
total drift: -0.014873 -0.024563 0.008583
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7480703689 eV
energy without entropy= -111.7294587759 energy(sigma->0) = -111.74186650
d Force = 0.4575597E-04[-0.996E-04, 0.191E-03] d Energy = 0.5001932E-04-0.426E-05
d Force = 0.4170127E-01[ 0.487E-01, 0.347E-01] d Ewald = 0.4170322E-01-0.195E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 224( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1062628E-04 (-0.2539352E-02)
number of electron 54.0000003 magnetization 1.7407155
augmentation part 2.3922989 magnetization 0.1771313
free energy = -0.111748056160E+03 energy without entropy= -0.111729221320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 224( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2727626E-04 (-0.5098016E-04)
number of electron 54.0000003 magnetization 1.7408891
augmentation part 2.3914927 magnetization 0.1701669
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3393
0.3393
free energy = -0.111748083436E+03 energy without entropy= -0.111730219952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 224( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9927299E-05 (-0.4561130E-05)
number of electron 54.0000003 magnetization 1.7408891
augmentation part 2.3914927 magnetization 0.1701669
free energy = -0.111748093364E+03 energy without entropy= -0.111729438215E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3581 2 -59.1210 3 -59.3891 4 -60.0073 5 -59.2632
6 -60.1053 7 -42.5257 8 -42.5570 9 -42.5613 10 -42.2482
11 -42.3084 12 -42.2088 13 -42.1541 14 -41.4315 15 -41.5409
16 -42.3574 17 -42.3645 18 -42.3570 19 -81.0720 20 -79.6901
21 -81.1074
E-fermi : -4.5627 XC(G=0): -0.2791 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9433 1.00000
2 -25.4866 1.00000
3 -24.4399 1.00000
4 -19.3769 1.00000
5 -17.5487 1.00000
6 -17.1593 1.00000
7 -15.7166 1.00000
8 -14.7392 1.00000
9 -13.3748 1.00000
10 -12.2683 1.00000
11 -11.9271 1.00000
12 -11.4341 1.00000
13 -11.3522 1.00000
14 -11.1756 1.00000
15 -10.9356 1.00000
16 -10.7238 1.00000
17 -10.3914 1.00000
18 -10.3520 1.00000
19 -9.5388 1.00000
20 -9.0543 1.00000
21 -8.2110 1.00000
22 -7.8671 1.00000
23 -7.8230 1.00000
24 -7.3563 1.00000
25 -7.2681 1.00000
26 -6.4583 1.00000
27 -5.3881 1.00000
28 -4.6629 0.87066
29 -2.1120 -0.00000
30 -0.7380 -0.00000
31 -0.5866 -0.00000
32 -0.3333 -0.00000
33 -0.2289 -0.00000
34 -0.1035 -0.00000
35 -0.0883 -0.00000
36 0.1287 -0.00000
37 0.1659 -0.00000
38 0.2235 -0.00000
39 0.2734 -0.00000
40 0.3008 -0.00000
41 0.3356 -0.00000
42 0.3567 -0.00000
43 0.4225 -0.00000
44 0.4718 -0.00000
45 0.4810 -0.00000
46 0.5296 -0.00000
47 0.5606 -0.00000
48 0.5763 -0.00000
49 0.5883 -0.00000
50 0.6072 -0.00000
51 0.6266 -0.00000
52 0.6612 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8518 1.00000
2 -25.3963 1.00000
3 -23.5436 1.00000
4 -19.3344 1.00000
5 -17.5196 1.00000
6 -17.1393 1.00000
7 -15.3911 1.00000
8 -14.6675 1.00000
9 -13.2745 1.00000
10 -12.2194 1.00000
11 -11.8616 1.00000
12 -11.3757 1.00000
13 -11.3225 1.00000
14 -11.1387 1.00000
15 -10.9202 1.00000
16 -10.3397 1.00000
17 -10.2589 1.00000
18 -10.0734 1.00000
19 -9.1078 1.00000
20 -8.8641 1.00000
21 -8.0283 1.00000
22 -7.7825 1.00000
23 -7.7363 1.00000
24 -7.3064 1.00000
25 -7.1765 1.00000
26 -4.9838 1.00560
27 -4.4604 0.12374
28 -3.1637 -0.00000
29 -2.0364 -0.00000
30 -0.6216 -0.00000
31 -0.4721 -0.00000
32 -0.2731 -0.00000
33 -0.1389 -0.00000
34 -0.0564 -0.00000
35 0.0787 -0.00000
36 0.1866 -0.00000
37 0.2239 -0.00000
38 0.2620 -0.00000
39 0.2920 -0.00000
40 0.3505 -0.00000
41 0.3938 -0.00000
42 0.4165 -0.00000
43 0.4712 -0.00000
44 0.4824 -0.00000
45 0.4957 -0.00000
46 0.5396 -0.00000
47 0.5680 -0.00000
48 0.5899 -0.00000
49 0.5979 -0.00000
50 0.6219 -0.00000
51 0.6482 -0.00000
52 0.6854 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.539 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.539 38.438 -0.002 0.015 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.139 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.173 -4.578 -1.683 -1.556 -1.656 0.658 0.499 0.658
-4.578 2.583 1.179 0.966 1.169 -0.418 -0.255 -0.421
-1.683 1.179 5.101 -0.424 -0.457 -1.622 0.139 0.219
-1.556 0.966 -0.424 2.584 -0.506 0.138 -0.580 0.162
-1.656 1.169 -0.457 -0.506 4.983 0.219 0.163 -1.556
0.658 -0.418 -1.622 0.138 0.219 0.542 -0.037 -0.091
0.499 -0.255 0.139 -0.580 0.163 -0.037 0.154 -0.045
0.658 -0.421 0.219 0.162 -1.556 -0.091 -0.045 0.512
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.014 -0.050 0.017 -0.012 -0.018 -0.010
-0.355 0.289 0.068 0.257 0.055 -0.002 -0.009 -0.003
0.014 0.068 0.156 0.159 0.054 -0.043 -0.003 -0.004
-0.050 0.257 0.159 0.564 0.134 -0.006 -0.050 -0.003
0.017 0.055 0.054 0.134 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1058.44071 1804.52068 172.77970 191.09619 -320.74012 -343.89219
Hartree 1709.72625 2192.34867 1036.27759 99.83728 -262.64165 -242.80938
E(xc) -214.45310 -213.26078 -214.39980 0.70372 0.02507 -0.36583
Local -3334.35308 -4534.83253 -1803.08003 -284.47624 582.49494 578.01806
n-local -86.00016 -84.44967 -95.24766 -1.72694 -2.73428 -1.91554
augment 13.16432 12.10949 16.51193 0.25865 0.47497 0.52073
Kinetic 849.14157 819.78797 882.82556 -5.59698 3.08362 10.29791
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3893466 -2.8320172 -3.3885674 0.0956714 -0.0374476 -0.1462326
in kB -0.4525279 -0.3781161 -0.4524238 0.0127736 -0.0049998 -0.0195242
external PRESSURE = -0.4276893 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.975E+02 -.594E+02 -.819E+02 0.983E+02 0.600E+02 0.801E+02 -.768E+00 -.618E+00 0.183E+01 -.166E-03 0.403E-03 0.122E-02
-.481E+02 0.319E+02 0.740E+02 0.465E+02 -.335E+02 -.730E+02 0.162E+01 0.164E+01 -.103E+01 -.136E-02 -.369E-02 -.323E-02
-.121E+03 -.130E+03 0.199E+02 0.122E+03 0.130E+03 -.199E+02 -.709E+00 -.556E+00 0.530E-02 -.922E-02 0.145E-01 -.784E-02
0.690E+02 0.169E+03 -.785E+02 -.733E+02 -.174E+03 0.815E+02 0.418E+01 0.504E+01 -.294E+01 -.314E-03 0.197E-02 -.284E-02
-.464E+02 -.114E+03 0.136E+02 0.474E+02 0.118E+03 -.143E+02 -.972E+00 -.425E+01 0.639E+00 -.919E-02 0.162E-02 0.813E-02
0.112E+03 -.163E+03 -.615E+01 -.115E+03 0.169E+03 0.599E+01 0.307E+01 -.642E+01 0.144E+00 0.132E-01 0.135E-02 0.851E-02
-.176E+02 0.292E+02 0.678E+02 0.179E+02 -.321E+02 -.725E+02 -.392E+00 0.291E+01 0.474E+01 0.725E-03 -.431E-03 0.232E-03
-.472E+02 -.342E+02 0.459E+02 0.505E+02 0.363E+02 -.502E+02 -.326E+01 -.207E+01 0.424E+01 -.260E-02 0.209E-02 -.683E-03
-.201E+02 -.494E+02 -.453E+02 0.200E+02 0.525E+02 0.501E+02 0.865E-01 -.307E+01 -.483E+01 -.254E-02 0.235E-02 -.160E-02
-.250E+02 0.760E+02 -.108E+02 0.278E+02 -.809E+02 0.110E+02 -.278E+01 0.497E+01 -.180E+00 -.117E-02 -.113E-02 -.198E-02
0.211E+02 0.939E+01 -.734E+02 -.224E+02 -.792E+01 0.786E+02 0.133E+01 -.148E+01 -.524E+01 0.816E-03 -.462E-03 0.712E-03
0.621E+02 0.362E+02 0.247E+02 -.669E+02 -.369E+02 -.276E+02 0.478E+01 0.685E+00 0.293E+01 -.111E-02 0.144E-02 0.247E-03
-.598E+02 0.452E+01 0.380E+00 0.647E+02 -.571E+01 -.289E+00 -.494E+01 0.119E+01 -.104E+00 0.730E-03 -.558E-03 -.797E-03
0.799E+01 -.379E+02 0.529E+02 -.880E+01 0.404E+02 -.576E+02 0.827E+00 -.256E+01 0.462E+01 -.751E-03 -.431E-03 -.283E-03
0.652E+01 -.462E+02 -.456E+02 -.719E+01 0.495E+02 0.498E+02 0.667E+00 -.325E+01 -.415E+01 -.227E-02 -.281E-04 0.713E-03
0.768E+02 -.139E+02 0.120E+02 -.824E+02 0.134E+02 -.131E+02 0.557E+01 0.478E+00 0.110E+01 0.173E-03 0.648E-04 0.239E-04
0.927E+01 -.499E+02 -.600E+02 -.867E+01 0.525E+02 0.650E+02 -.608E+00 -.254E+01 -.497E+01 0.151E-02 -.953E-03 0.135E-02
-.532E+01 -.592E+02 0.452E+02 0.765E+01 0.623E+02 -.492E+02 -.232E+01 -.319E+01 0.399E+01 0.350E-02 0.606E-03 0.205E-02
-.155E+03 0.119E+03 0.506E+02 0.181E+03 -.127E+03 -.701E+02 -.260E+02 0.764E+01 0.195E+02 0.144E-01 -.116E-01 0.517E-02
0.123E+03 0.169E+03 -.155E+02 -.144E+03 -.205E+03 0.193E+02 0.212E+02 0.364E+02 -.377E+01 -.221E-01 -.715E-02 -.162E-03
0.138E+03 0.538E+02 -.878E+01 -.155E+03 -.820E+02 0.637E+01 0.165E+02 0.282E+02 0.239E+01 0.207E-01 0.443E-02 0.188E-01
-----------------------------------------------------------------------------------------------
-.171E+02 -.591E+02 -.190E+02 0.568E-13 -.284E-13 0.453E-13 0.171E+02 0.591E+02 0.189E+02 0.290E-02 0.436E-02 0.278E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75098 10.23711 10.70817 0.007032 0.008487 -0.007420
6.85076 10.93499 9.36766 0.007076 0.018464 0.018262
7.54064 12.07729 9.49622 -0.038673 -0.034351 0.013054
5.01897 7.64408 11.25538 -0.041731 -0.060389 0.003375
24.51809 10.14260 9.67764 -0.012020 -0.023652 0.003102
3.59338 11.95084 10.55036 -0.023784 -0.005571 -0.005058
6.92610 10.36461 8.43256 0.000004 -0.009457 -0.013617
8.16256 12.47325 8.68978 0.022562 0.010980 -0.034936
7.51903 12.66452 10.41827 -0.001961 0.018686 0.025910
5.55894 6.68753 11.28920 -0.000986 0.014107 0.001920
4.76366 7.94840 12.28381 0.012931 -0.000522 -0.020048
4.08779 7.51365 10.68113 0.020007 0.024947 0.019432
25.60917 9.88188 9.69919 -0.020989 -0.003831 -0.014280
24.35245 10.68168 8.71852 0.011963 -0.002513 -0.011722
24.38371 10.83007 10.54276 -0.002545 0.025926 0.027131
2.51899 11.85497 10.33808 0.030543 0.000161 0.009714
3.72118 12.44513 11.52721 -0.004423 0.001503 -0.010339
4.05797 12.57194 9.76668 0.010939 -0.001640 0.010312
5.86759 8.60095 10.61494 0.008842 0.014651 -0.005240
23.82383 8.97831 9.79672 0.015771 0.003249 -0.007085
4.14773 10.63230 10.56674 -0.000558 0.000766 -0.002466
-----------------------------------------------------------------------------------
total drift: -0.014306 -0.025958 0.008520
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7480933638 eV
energy without entropy= -111.7294382149 energy(sigma->0) = -111.74187498
d Force = 0.1955162E-04[ 0.498E-05, 0.341E-04] d Energy = 0.2299486E-04-0.344E-05
d Force =-0.1587104E-01[-0.150E-01,-0.167E-01] d Ewald =-0.1587112E-01 0.843E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.9184737E-04 (-0.1912571E-02)
number of electron 54.0000005 magnetization 1.7406699
augmentation part 2.3921909 magnetization 0.1786239
free energy = -0.111748175284E+03 energy without entropy= -0.111729167509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7289404E-05 (-0.3723342E-04)
number of electron 54.0000005 magnetization 1.7407398
augmentation part 2.3917873 magnetization 0.1739099
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4874
0.4874
free energy = -0.111748182573E+03 energy without entropy= -0.111729924779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1594065E-04 (-0.2894125E-05)
number of electron 54.0000005 magnetization 1.7410561
augmentation part 2.3917863 magnetization 0.1726565
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
0.8917 0.8917
free energy = -0.111748198514E+03 energy without entropy= -0.111729961952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1090376E-04 (-0.5047280E-05)
number of electron 54.0000005 magnetization 1.7408815
augmentation part 2.3932098 magnetization 0.1898436
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7851
1.6303 0.3625 0.3625
free energy = -0.111748209418E+03 energy without entropy= -0.111727853853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6564396E-04 (-0.2268587E-05)
number of electron 54.0000005 magnetization 1.7407825
augmentation part 2.3924734 magnetization 0.1815320
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0124
2.4329 0.8396 0.3887 0.3887
free energy = -0.111748143774E+03 energy without entropy= -0.111728829302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2775236E-04 (-0.2747974E-05)
number of electron 54.0000005 magnetization 1.7407908
augmentation part 2.3919425 magnetization 0.1748452
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8357
1.3292 1.3292 0.7480 0.3860 0.3860
free energy = -0.111748171526E+03 energy without entropy= -0.111729648289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3903811E-04 (-0.2541905E-05)
number of electron 54.0000005 magnetization 1.7407787
augmentation part 2.3920458 magnetization 0.1760478
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8867
1.3667 1.3667 1.0905 0.7287 0.3838 0.3838
free energy = -0.111748210564E+03 energy without entropy= -0.111729546670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1631567E-05 (-0.4672101E-06)
number of electron 54.0000005 magnetization 1.7407787
augmentation part 2.3920458 magnetization 0.1760478
free energy = -0.111748212196E+03 energy without entropy= -0.111729608036E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3592 2 -59.1213 3 -59.3894 4 -60.0074 5 -59.2617
6 -60.1044 7 -42.5261 8 -42.5574 9 -42.5612 10 -42.2500
11 -42.3102 12 -42.2111 13 -42.1495 14 -41.4225 15 -41.5471
16 -42.3548 17 -42.3662 18 -42.3562 19 -81.0739 20 -79.6878
21 -81.1082
E-fermi : -4.5631 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 -25.9441 1.00000
2 -25.4874 1.00000
3 -24.4366 1.00000
4 -19.3769 1.00000
5 -17.5493 1.00000
6 -17.1603 1.00000
7 -15.7143 1.00000
8 -14.7394 1.00000
9 -13.3753 1.00000
10 -12.2689 1.00000
11 -11.9272 1.00000
12 -11.4349 1.00000
13 -11.3527 1.00000
14 -11.1765 1.00000
15 -10.9360 1.00000
16 -10.7207 1.00000
17 -10.3917 1.00000
18 -10.3501 1.00000
19 -9.5372 1.00000
20 -9.0542 1.00000
21 -8.2122 1.00000
22 -7.8683 1.00000
23 -7.8231 1.00000
24 -7.3574 1.00000
25 -7.2684 1.00000
26 -6.4558 1.00000
27 -5.3864 1.00000
28 -4.6632 0.87041
29 -2.1123 -0.00000
30 -0.7384 -0.00000
31 -0.5890 -0.00000
32 -0.3343 -0.00000
33 -0.2320 -0.00000
34 -0.1063 -0.00000
35 -0.0924 -0.00000
36 0.1304 -0.00000
37 0.1653 -0.00000
38 0.2239 -0.00000
39 0.2724 -0.00000
40 0.2982 -0.00000
41 0.3366 -0.00000
42 0.3538 -0.00000
43 0.4185 -0.00000
44 0.4669 -0.00000
45 0.4809 -0.00000
46 0.5250 -0.00000
47 0.5575 -0.00000
48 0.5792 -0.00000
49 0.5887 -0.00000
50 0.6058 -0.00000
51 0.6195 -0.00000
52 0.6587 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8526 1.00000
2 -25.3971 1.00000
3 -23.5415 1.00000
4 -19.3344 1.00000
5 -17.5201 1.00000
6 -17.1402 1.00000
7 -15.3891 1.00000
8 -14.6678 1.00000
9 -13.2750 1.00000
10 -12.2200 1.00000
11 -11.8617 1.00000
12 -11.3764 1.00000
13 -11.3231 1.00000
14 -11.1397 1.00000
15 -10.9207 1.00000
16 -10.3401 1.00000
17 -10.2561 1.00000
18 -10.0717 1.00000
19 -9.1065 1.00000
20 -8.8639 1.00000
21 -8.0299 1.00000
22 -7.7840 1.00000
23 -7.7361 1.00000
24 -7.3073 1.00000
25 -7.1771 1.00000
26 -4.9822 1.00579
27 -4.4608 0.12379
28 -3.1652 -0.00000
29 -2.0365 -0.00000
30 -0.6225 -0.00000
31 -0.4722 -0.00000
32 -0.2730 -0.00000
33 -0.1368 -0.00000
34 -0.0549 -0.00000
35 0.0772 -0.00000
36 0.1845 -0.00000
37 0.2241 -0.00000
38 0.2604 -0.00000
39 0.2917 -0.00000
40 0.3466 -0.00000
41 0.3942 -0.00000
42 0.4121 -0.00000
43 0.4739 -0.00000
44 0.4820 -0.00000
45 0.4974 -0.00000
46 0.5419 -0.00000
47 0.5661 -0.00000
48 0.5880 -0.00000
49 0.5929 -0.00000
50 0.6251 -0.00000
51 0.6495 -0.00000
52 0.6766 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.540 38.438 -0.002 0.015 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.457 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.457 38.324 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.173 -4.578 -1.683 -1.555 -1.656 0.659 0.499 0.657
-4.578 2.583 1.180 0.964 1.169 -0.418 -0.255 -0.421
-1.683 1.180 5.102 -0.425 -0.457 -1.622 0.139 0.219
-1.555 0.964 -0.425 2.582 -0.507 0.138 -0.580 0.162
-1.656 1.169 -0.457 -0.507 4.981 0.219 0.163 -1.555
0.659 -0.418 -1.622 0.138 0.219 0.543 -0.037 -0.091
0.499 -0.255 0.139 -0.580 0.163 -0.037 0.154 -0.045
0.657 -0.421 0.219 0.162 -1.555 -0.091 -0.045 0.511
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.014 -0.049 0.018 -0.012 -0.018 -0.010
-0.354 0.288 0.067 0.256 0.055 -0.002 -0.009 -0.003
0.014 0.067 0.156 0.158 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.158 0.563 0.134 -0.006 -0.050 -0.003
0.018 0.055 0.054 0.134 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1058.10604 1804.91385 172.71888 191.02460 -320.62542 -344.11779
Hartree 1709.49683 2192.56965 1036.27134 99.85973 -262.58981 -242.97263
E(xc) -214.45185 -213.25884 -214.39913 0.70314 0.02408 -0.36441
Local -3333.79262 -4535.42789 -1803.02584 -284.43801 582.35247 578.39311
n-local -86.00232 -84.44561 -95.24595 -1.72449 -2.72837 -1.92358
augment 13.16559 12.10891 16.51199 0.25851 0.47060 0.52718
Kinetic 849.15034 819.76141 882.82056 -5.59296 3.03996 10.34996
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3838292 -2.8343862 -3.4040052 0.0905277 -0.0564914 -0.1081583
in kB -0.4517912 -0.3784324 -0.4544850 0.0120868 -0.0075424 -0.0144407
external PRESSURE = -0.4282362 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.976E+02 -.594E+02 -.819E+02 0.983E+02 0.600E+02 0.801E+02 -.769E+00 -.615E+00 0.183E+01 -.400E-03 -.535E-04 -.984E-04
-.482E+02 0.319E+02 0.740E+02 0.465E+02 -.336E+02 -.729E+02 0.162E+01 0.164E+01 -.103E+01 -.188E-03 0.102E-03 -.301E-03
-.121E+03 -.130E+03 0.199E+02 0.122E+03 0.130E+03 -.199E+02 -.705E+00 -.556E+00 0.708E-02 0.293E-03 0.202E-03 0.238E-04
0.691E+02 0.169E+03 -.785E+02 -.733E+02 -.174E+03 0.814E+02 0.419E+01 0.504E+01 -.294E+01 -.325E-03 -.527E-03 0.209E-03
-.464E+02 -.114E+03 0.136E+02 0.474E+02 0.118E+03 -.143E+02 -.973E+00 -.425E+01 0.640E+00 0.313E-03 -.192E-02 -.459E-02
0.112E+03 -.163E+03 -.616E+01 -.115E+03 0.169E+03 0.601E+01 0.307E+01 -.642E+01 0.144E+00 -.584E-03 0.105E-03 -.227E-03
-.176E+02 0.292E+02 0.677E+02 0.180E+02 -.321E+02 -.725E+02 -.393E+00 0.291E+01 0.473E+01 -.799E-04 -.102E-04 -.115E-03
-.472E+02 -.342E+02 0.459E+02 0.505E+02 0.363E+02 -.502E+02 -.326E+01 -.207E+01 0.423E+01 0.639E-04 -.296E-04 0.713E-05
-.201E+02 -.495E+02 -.452E+02 0.200E+02 0.525E+02 0.501E+02 0.888E-01 -.307E+01 -.483E+01 0.819E-04 -.512E-05 0.404E-04
-.249E+02 0.760E+02 -.107E+02 0.277E+02 -.810E+02 0.109E+02 -.278E+01 0.498E+01 -.171E+00 0.239E-04 0.248E-05 0.168E-03
0.210E+02 0.943E+01 -.734E+02 -.223E+02 -.795E+01 0.787E+02 0.133E+01 -.147E+01 -.525E+01 -.185E-03 -.414E-04 -.289E-04
0.622E+02 0.362E+02 0.247E+02 -.669E+02 -.368E+02 -.276E+02 0.478E+01 0.677E+00 0.292E+01 -.106E-04 -.232E-03 -.338E-04
-.598E+02 0.451E+01 0.404E+00 0.647E+02 -.570E+01 -.314E+00 -.494E+01 0.119E+01 -.101E+00 -.512E-04 -.161E-03 0.157E-04
0.799E+01 -.379E+02 0.529E+02 -.880E+01 0.404E+02 -.576E+02 0.826E+00 -.256E+01 0.462E+01 -.186E-03 -.172E-03 -.153E-03
0.652E+01 -.462E+02 -.456E+02 -.719E+01 0.495E+02 0.498E+02 0.667E+00 -.326E+01 -.415E+01 0.307E-03 -.468E-04 -.267E-03
0.768E+02 -.139E+02 0.120E+02 -.824E+02 0.134E+02 -.131E+02 0.557E+01 0.476E+00 0.111E+01 -.133E-04 -.210E-04 0.530E-04
0.932E+01 -.499E+02 -.601E+02 -.872E+01 0.524E+02 0.650E+02 -.603E+00 -.254E+01 -.497E+01 -.779E-04 0.262E-04 -.178E-03
-.536E+01 -.592E+02 0.452E+02 0.769E+01 0.624E+02 -.492E+02 -.232E+01 -.319E+01 0.399E+01 -.272E-03 -.705E-04 -.590E-04
-.155E+03 0.119E+03 0.506E+02 0.181E+03 -.127E+03 -.701E+02 -.260E+02 0.766E+01 0.195E+02 -.138E-02 -.638E-03 -.198E-03
0.122E+03 0.169E+03 -.155E+02 -.144E+03 -.205E+03 0.193E+02 0.212E+02 0.364E+02 -.377E+01 0.410E-03 0.336E-05 -.618E-03
0.138E+03 0.538E+02 -.881E+01 -.155E+03 -.820E+02 0.641E+01 0.165E+02 0.282E+02 0.240E+01 -.163E-02 0.470E-03 -.591E-03
-----------------------------------------------------------------------------------------------
-.171E+02 -.592E+02 -.189E+02 -.284E-13 -.426E-13 -.888E-15 0.171E+02 0.591E+02 0.190E+02 -.389E-02 -.301E-02 -.694E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75150 10.23677 10.70842 0.004875 0.012566 -0.009985
6.85099 10.93496 9.36771 0.005151 0.013370 0.016122
7.54001 12.07778 9.49590 -0.035928 -0.027612 0.011948
5.01874 7.64392 11.25535 -0.036969 -0.052696 -0.001795
24.51778 10.14237 9.67763 -0.011881 -0.022808 -0.004106
3.59405 11.95070 10.55084 -0.018935 0.000235 -0.004966
6.92660 10.36429 8.43271 0.000317 -0.008276 -0.011124
8.16175 12.47411 8.68935 0.019606 0.009201 -0.032348
7.51786 12.66534 10.41780 -0.001741 0.017558 0.023882
5.55756 6.68683 11.28742 0.002484 0.010395 0.002637
4.76501 7.94753 12.28427 0.011918 -0.000134 -0.017714
4.08701 7.51525 10.68183 0.017231 0.025146 0.018054
25.60910 9.88183 9.69867 -0.024927 -0.003326 -0.011267
24.35210 10.68134 8.71823 0.011614 -0.002295 -0.007562
24.38325 10.83011 10.54259 -0.000993 0.021616 0.025810
2.52001 11.85521 10.33732 0.025532 -0.001072 0.009484
3.72093 12.44442 11.52808 -0.004422 0.002192 -0.010033
4.05948 12.57224 9.76801 0.011655 -0.001563 0.010245
5.86806 8.60070 10.61504 0.004767 0.007273 -0.001503
23.82344 8.97806 9.79662 0.017254 0.006750 -0.003994
4.14827 10.63235 10.56718 0.003392 -0.006519 -0.001788
-----------------------------------------------------------------------------------
total drift: -0.016663 -0.024372 0.009853
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7482121957 eV
energy without entropy= -111.7296080359 energy(sigma->0) = -111.74201081
d Force = 0.1000371E-03[ 0.943E-04, 0.106E-03] d Energy = 0.1188320E-03-0.188E-04
d Force = 0.2312588E-02[ 0.299E-02, 0.164E-02] d Ewald = 0.2312537E-02 0.504E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000119 1 .order -0.000100 -0.000106 -0.000094
(g-gl).g = 0.107E-02 g.g = 0.974E-03 gl.gl = 0.829E-03
g(Force) = 0.974E-03 g(Stress)= 0.000E+00 ortho =-0.300E-04
gamma = 1.29396
trial = 0.11315
opt step = 0.45260 (harmonic = 1.03721) maximal distance =0.00639681
next E = -111.748578 (d E = -0.00048)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3529687E-04 (-0.1704769E-01)
number of electron 54.0000013 magnetization 1.7408183
augmentation part 2.3916333 magnetization 0.1751159
free energy = -0.111748245861E+03 energy without entropy= -0.111729763716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1710587E-03 (-0.2972734E-03)
number of electron 54.0000013 magnetization 1.7403027
augmentation part 2.3929127 magnetization 0.1872180
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4427
0.4427
free energy = -0.111748416920E+03 energy without entropy= -0.111728383216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7607819E-04 (-0.2994460E-04)
number of electron 54.0000013 magnetization 1.7403724
augmentation part 2.3911815 magnetization 0.1682810
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5763
0.8758 0.2769
free energy = -0.111748340842E+03 energy without entropy= -0.111730986415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3768398E-04 (-0.1940136E-04)
number of electron 54.0000013 magnetization 1.7407392
augmentation part 2.3908927 magnetization 0.1632738
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5857
0.7452 0.5059 0.5059
free energy = -0.111748378526E+03 energy without entropy= -0.111731379931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5577047E-04 (-0.1270160E-04)
number of electron 54.0000013 magnetization 1.7404788
augmentation part 2.3926841 magnetization 0.1845777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6269
0.8243 0.8243 0.4295 0.4295
free energy = -0.111748322755E+03 energy without entropy= -0.111728660582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4126030E-04 (-0.7082682E-05)
number of electron 54.0000013 magnetization 1.7404315
augmentation part 2.3915565 magnetization 0.1714855
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
2.3699 2.3699 0.7591 0.3838 0.3838
free energy = -0.111748364015E+03 energy without entropy= -0.111730315905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1708366E-03 (-0.4538286E-04)
number of electron 54.0000013 magnetization 1.7405483
augmentation part 2.3913605 magnetization 0.1679922
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
2.4557 2.4557 1.0000 0.7028 0.3874 0.3874
free energy = -0.111748193179E+03 energy without entropy= -0.111730622290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 8) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2521255E-04 (-0.1738876E-04)
number of electron 54.0000013 magnetization 1.7405036
augmentation part 2.3919393 magnetization 0.1756034
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
1.9371 1.9371 2.2275 0.9097 0.3875 0.3875 0.6779
free energy = -0.111748218391E+03 energy without entropy= -0.111729627711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8690507E-04 (-0.6449913E-04)
number of electron 54.0000013 magnetization 1.7404812
augmentation part 2.3919036 magnetization 0.1764277
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.0876 2.0876 2.3682 0.3875 0.3875 0.8421 0.8421 0.6770
free energy = -0.111748305296E+03 energy without entropy= -0.111729655321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 10) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.8367094E-04 (-0.1408762E-04)
number of electron 54.0000013 magnetization 1.7404698
augmentation part 2.3918606 magnetization 0.1753748
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
2.3056 2.3056 2.3968 0.3876 0.3876 0.7827 0.7827 0.7388 0.6388
free energy = -0.111748388967E+03 energy without entropy= -0.111729853469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 11) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.8157654E-05 (-0.9927874E-05)
number of electron 54.0000013 magnetization 1.7404698
augmentation part 2.3918606 magnetization 0.1753748
free energy = -0.111748380810E+03 energy without entropy= -0.111729842042E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3602 2 -59.1222 3 -59.3903 4 -60.0093 5 -59.2619
6 -60.1028 7 -42.5247 8 -42.5552 9 -42.5599 10 -42.2574
11 -42.3163 12 -42.2168 13 -42.1466 14 -41.4272 15 -41.5309
16 -42.3577 17 -42.3645 18 -42.3545 19 -81.0751 20 -79.6867
21 -81.1093
E-fermi : -4.5632 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 -25.9449 1.00000
2 -25.4882 1.00000
3 -24.4330 1.00000
4 -19.3769 1.00000
5 -17.5509 1.00000
6 -17.1633 1.00000
7 -15.7106 1.00000
8 -14.7386 1.00000
9 -13.3759 1.00000
10 -12.2696 1.00000
11 -11.9267 1.00000
12 -11.4369 1.00000
13 -11.3544 1.00000
14 -11.1788 1.00000
15 -10.9379 1.00000
16 -10.7169 1.00000
17 -10.3921 1.00000
18 -10.3449 1.00000
19 -9.5357 1.00000
20 -9.0530 1.00000
21 -8.2147 1.00000
22 -7.8712 1.00000
23 -7.8230 1.00000
24 -7.3598 1.00000
25 -7.2685 1.00000
26 -6.4557 1.00000
27 -5.3846 1.00000
28 -4.6633 0.87037
29 -2.1118 -0.00000
30 -0.7396 -0.00000
31 -0.5914 -0.00000
32 -0.3350 -0.00000
33 -0.2323 -0.00000
34 -0.1065 -0.00000
35 -0.0971 -0.00000
36 0.1327 -0.00000
37 0.1625 -0.00000
38 0.2199 -0.00000
39 0.2684 -0.00000
40 0.2972 -0.00000
41 0.3332 -0.00000
42 0.3523 -0.00000
43 0.4172 -0.00000
44 0.4639 -0.00000
45 0.4751 -0.00000
46 0.5241 -0.00000
47 0.5521 -0.00000
48 0.5748 -0.00000
49 0.5799 -0.00000
50 0.6051 -0.00000
51 0.6245 -0.00000
52 0.6587 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8533 1.00000
2 -25.3981 1.00000
3 -23.5379 1.00000
4 -19.3344 1.00000
5 -17.5217 1.00000
6 -17.1433 1.00000
7 -15.3857 1.00000
8 -14.6669 1.00000
9 -13.2756 1.00000
10 -12.2207 1.00000
11 -11.8613 1.00000
12 -11.3780 1.00000
13 -11.3252 1.00000
14 -11.1421 1.00000
15 -10.9226 1.00000
16 -10.3404 1.00000
17 -10.2511 1.00000
18 -10.0682 1.00000
19 -9.1051 1.00000
20 -8.8624 1.00000
21 -8.0334 1.00000
22 -7.7869 1.00000
23 -7.7353 1.00000
24 -7.3091 1.00000
25 -7.1776 1.00000
26 -4.9809 1.00594
27 -4.4609 0.12369
28 -3.1659 -0.00000
29 -2.0356 -0.00000
30 -0.6166 -0.00000
31 -0.4729 -0.00000
32 -0.2664 -0.00000
33 -0.1314 -0.00000
34 -0.0493 -0.00000
35 0.0781 -0.00000
36 0.1860 -0.00000
37 0.2308 -0.00000
38 0.2660 -0.00000
39 0.2964 -0.00000
40 0.3497 -0.00000
41 0.4017 -0.00000
42 0.4257 -0.00000
43 0.4778 -0.00000
44 0.4925 -0.00000
45 0.5021 -0.00000
46 0.5479 -0.00000
47 0.5756 -0.00000
48 0.5941 -0.00000
49 0.6095 -0.00000
50 0.6274 -0.00000
51 0.6526 -0.00000
52 0.6821 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.010 -0.002 -0.003 0.019 -0.005
27.540 38.438 -0.002 0.015 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.674 27.458 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.173 -4.578 -1.685 -1.555 -1.656 0.659 0.499 0.657
-4.578 2.583 1.180 0.964 1.169 -0.418 -0.254 -0.420
-1.685 1.180 5.106 -0.424 -0.458 -1.623 0.138 0.220
-1.555 0.964 -0.424 2.582 -0.507 0.138 -0.580 0.162
-1.656 1.169 -0.458 -0.507 4.977 0.219 0.163 -1.554
0.659 -0.418 -1.623 0.138 0.219 0.543 -0.037 -0.091
0.499 -0.254 0.138 -0.580 0.163 -0.037 0.154 -0.045
0.657 -0.420 0.220 0.162 -1.554 -0.091 -0.045 0.511
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.014 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.067 0.256 0.055 -0.002 -0.009 -0.003
0.014 0.067 0.156 0.158 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.158 0.562 0.134 -0.006 -0.050 -0.003
0.017 0.055 0.054 0.134 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.006 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1057.09941 1806.08820 172.53609 190.80734 -320.28121 -344.79202
Hartree 1708.80461 2193.23943 1036.27933 99.92319 -262.33626 -243.58739
E(xc) -214.45029 -213.25364 -214.39631 0.70159 0.02672 -0.36929
Local -3332.07126 -4537.23171 -1802.92193 -284.32709 581.67500 579.86288
n-local -85.98695 -84.43892 -95.24916 -1.71700 -2.75910 -1.86776
augment 13.15908 12.11003 16.51588 0.25871 0.48449 0.49933
Kinetic 849.10205 819.72267 882.85188 -5.58297 3.15790 10.16028
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3992093 -2.8197972 -3.4400673 0.0637722 -0.0324723 -0.0939724
in kB -0.4538447 -0.3764846 -0.4592998 0.0085145 -0.0043355 -0.0125467
external PRESSURE = -0.4298764 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.593E+02 -.819E+02 0.984E+02 0.599E+02 0.801E+02 -.774E+00 -.599E+00 0.183E+01 -.169E-02 -.792E-04 -.249E-03
-.484E+02 0.321E+02 0.739E+02 0.467E+02 -.337E+02 -.729E+02 0.162E+01 0.163E+01 -.103E+01 -.426E-03 0.521E-03 -.107E-02
-.121E+03 -.130E+03 0.201E+02 0.122E+03 0.131E+03 -.201E+02 -.703E+00 -.551E+00 0.897E-02 -.312E-02 0.346E-02 -.181E-02
0.692E+02 0.169E+03 -.783E+02 -.734E+02 -.174E+03 0.812E+02 0.420E+01 0.504E+01 -.294E+01 -.224E-02 -.222E-02 0.170E-03
-.465E+02 -.114E+03 0.135E+02 0.474E+02 0.118E+03 -.141E+02 -.971E+00 -.424E+01 0.608E+00 -.283E-02 -.342E-02 -.692E-03
0.112E+03 -.163E+03 -.623E+01 -.116E+03 0.169E+03 0.608E+01 0.308E+01 -.642E+01 0.141E+00 0.783E-03 0.353E-03 0.144E-02
-.176E+02 0.292E+02 0.677E+02 0.180E+02 -.321E+02 -.724E+02 -.396E+00 0.291E+01 0.473E+01 0.893E-06 -.220E-03 -.455E-03
-.472E+02 -.342E+02 0.459E+02 0.504E+02 0.363E+02 -.502E+02 -.326E+01 -.207E+01 0.423E+01 -.271E-03 0.604E-03 -.511E-03
-.200E+02 -.495E+02 -.452E+02 0.199E+02 0.526E+02 0.500E+02 0.974E-01 -.308E+01 -.482E+01 -.458E-03 0.751E-03 -.900E-04
-.247E+02 0.762E+02 -.104E+02 0.275E+02 -.811E+02 0.105E+02 -.277E+01 0.499E+01 -.144E+00 -.240E-03 -.358E-03 0.914E-04
0.207E+02 0.952E+01 -.735E+02 -.220E+02 -.805E+01 0.788E+02 0.130E+01 -.147E+01 -.526E+01 -.468E-03 -.312E-03 0.108E-03
0.623E+02 0.359E+02 0.245E+02 -.671E+02 -.365E+02 -.274E+02 0.480E+01 0.651E+00 0.292E+01 -.228E-03 -.407E-03 0.198E-04
-.597E+02 0.448E+01 0.471E+00 0.646E+02 -.567E+01 -.389E+00 -.493E+01 0.118E+01 -.937E-01 -.507E-03 -.410E-03 -.167E-03
0.799E+01 -.378E+02 0.529E+02 -.880E+01 0.404E+02 -.575E+02 0.825E+00 -.255E+01 0.461E+01 -.209E-03 -.591E-03 0.243E-03
0.654E+01 -.462E+02 -.455E+02 -.721E+01 0.495E+02 0.497E+02 0.670E+00 -.326E+01 -.415E+01 -.330E-03 -.550E-03 -.317E-03
0.768E+02 -.140E+02 0.123E+02 -.824E+02 0.135E+02 -.134E+02 0.557E+01 0.470E+00 0.113E+01 -.918E-04 -.806E-04 0.193E-03
0.947E+01 -.498E+02 -.602E+02 -.889E+01 0.523E+02 0.651E+02 -.589E+00 -.253E+01 -.497E+01 0.473E-04 -.718E-04 -.124E-03
-.548E+01 -.593E+02 0.450E+02 0.783E+01 0.625E+02 -.490E+02 -.233E+01 -.320E+01 0.397E+01 -.135E-04 0.229E-04 0.165E-03
-.155E+03 0.119E+03 0.505E+02 0.181E+03 -.127E+03 -.699E+02 -.260E+02 0.772E+01 0.195E+02 0.109E-02 -.285E-02 -.237E-03
0.122E+03 0.169E+03 -.155E+02 -.144E+03 -.205E+03 0.193E+02 0.212E+02 0.364E+02 -.375E+01 -.276E-02 0.163E-02 -.109E-02
0.138E+03 0.539E+02 -.894E+01 -.154E+03 -.821E+02 0.655E+01 0.165E+02 0.282E+02 0.239E+01 0.700E-03 0.138E-02 0.320E-02
-----------------------------------------------------------------------------------------------
-.171E+02 -.592E+02 -.189E+02 0.284E-13 -.142E-13 0.622E-14 0.171E+02 0.592E+02 0.189E+02 -.133E-01 -.285E-02 -.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75306 10.23576 10.70919 0.005548 0.026060 -0.010172
6.85168 10.93488 9.36787 -0.000598 0.002537 0.010652
7.53812 12.07923 9.49495 -0.027402 -0.015335 0.011198
5.01807 7.64343 11.25528 -0.022062 -0.030167 -0.016511
24.51685 10.14169 9.67762 -0.009700 -0.014910 -0.002897
3.59606 11.95025 10.55231 -0.008595 0.018298 -0.004431
6.92811 10.36332 8.43319 0.001077 -0.004296 -0.004269
8.15932 12.47669 8.68809 0.012453 0.003598 -0.025393
7.51438 12.66780 10.41640 -0.000666 0.013355 0.019062
5.55340 6.68472 11.28207 0.010656 0.000872 0.004390
4.76907 7.94493 12.28567 0.008940 0.000224 -0.011337
4.08465 7.52004 10.68392 0.009151 0.026175 0.015098
25.60892 9.88169 9.69709 -0.042749 -0.004132 -0.012806
24.35104 10.68029 8.71738 0.015243 -0.012482 0.003344
24.38188 10.83026 10.54210 0.000872 0.018593 0.019395
2.52308 11.85594 10.33504 0.012110 -0.004425 0.008499
3.72015 12.44229 11.53068 -0.006221 0.005345 -0.008574
4.06403 12.57314 9.77201 0.012438 -0.000857 0.010100
5.86947 8.59993 10.61533 -0.009265 -0.013252 0.006177
23.82224 8.97729 9.79630 0.026755 0.012872 -0.008828
4.14992 10.63251 10.56851 0.012015 -0.028073 -0.002695
-----------------------------------------------------------------------------------
total drift: -0.013476 -0.021891 0.013592
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7483808097 eV
energy without entropy= -111.7298420421 energy(sigma->0) = -111.74220122
d Force = 0.2363641E-03[ 0.190E-03, 0.283E-03] d Energy = 0.1686139E-03 0.678E-04
d Force = 0.1507257E-01[ 0.212E-01, 0.897E-02] d Ewald = 0.1507128E-01 0.129E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6168798E-03 (-0.6818082E-01)
number of electron 54.0000029 magnetization 1.7405574
augmentation part 2.3910659 magnetization 0.1743716
free energy = -0.111747772088E+03 energy without entropy= -0.111729497750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6804585E-03 (-0.1160036E-02)
number of electron 54.0000029 magnetization 1.7394789
augmentation part 2.3937115 magnetization 0.1987819
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4671
0.4671
free energy = -0.111748452546E+03 energy without entropy= -0.111727052082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2774157E-03 (-0.1094430E-03)
number of electron 54.0000028 magnetization 1.7395892
augmentation part 2.3901223 magnetization 0.1597884
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6492
1.0224 0.2759
free energy = -0.111748175130E+03 energy without entropy= -0.111732373169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1969322E-03 (-0.5579665E-04)
number of electron 54.0000028 magnetization 1.7406593
augmentation part 2.3892712 magnetization 0.1468437
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7172
1.1245 0.5135 0.5135
free energy = -0.111748372062E+03 energy without entropy= -0.111733605687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1781713E-03 (-0.7715536E-04)
number of electron 54.0000029 magnetization 1.7399037
augmentation part 2.3945656 magnetization 0.2101365
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7777
1.4106 0.9191 0.3906 0.3906
free energy = -0.111748193891E+03 energy without entropy= -0.111725587689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4694145E-04 (-0.4042801E-04)
number of electron 54.0000029 magnetization 1.7398331
augmentation part 2.3912822 magnetization 0.1715909
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
2.0263 2.0263 0.7547 0.3791 0.3791
free energy = -0.111748240833E+03 energy without entropy= -0.111730248413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1046394E-03 (-0.3627203E-04)
number of electron 54.0000029 magnetization 1.7399282
augmentation part 2.3910712 magnetization 0.1673840
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
2.5469 2.5469 0.9545 0.6906 0.3819 0.3819
free energy = -0.111748345472E+03 energy without entropy= -0.111730942568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 8) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1551237E-03 (-0.3417574E-04)
number of electron 54.0000029 magnetization 1.7398881
augmentation part 2.3918414 magnetization 0.1771459
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
2.2314 1.7748 1.7748 0.9018 0.6731 0.3818 0.3818
free energy = -0.111748190348E+03 energy without entropy= -0.111729487105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2096900E-03 (-0.9921832E-04)
number of electron 54.0000029 magnetization 1.7398661
augmentation part 2.3916830 magnetization 0.1766870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
2.0043 2.0043 2.3728 0.3817 0.3817 0.8599 0.8599 0.6662
free energy = -0.111748400038E+03 energy without entropy= -0.111729807924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7683457E-04 (-0.3131228E-04)
number of electron 54.0000029 magnetization 1.7398436
augmentation part 2.3915986 magnetization 0.1751981
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
2.2778 2.2778 2.4006 0.3817 0.3817 0.8871 0.8871 0.6831 0.6069
free energy = -0.111748476873E+03 energy without entropy= -0.111730036442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 11) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.5849452E-05 (-0.2132298E-04)
number of electron 54.0000029 magnetization 1.7398102
augmentation part 2.3916469 magnetization 0.1753009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
2.4906 2.4906 2.4367 1.1544 1.1544 0.3818 0.3818 0.7042 0.7042 0.6680
free energy = -0.111748471024E+03 energy without entropy= -0.111730008622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7045426E-04 (-0.7074396E-05)
number of electron 54.0000029 magnetization 1.7397845
augmentation part 2.3916707 magnetization 0.1756922
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
2.4845 2.4845 2.4652 1.2768 1.2768 0.3818 0.3818 0.8163 0.8163 0.6326
0.6733
free energy = -0.111748541478E+03 energy without entropy= -0.111730038703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 13) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5918366E-04 (-0.2189810E-06)
number of electron 54.0000029 magnetization 1.7397391
augmentation part 2.3917135 magnetization 0.1762168
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
2.4907 2.4907 2.5097 1.5502 1.5502 0.3818 0.3818 0.8966 0.8966 0.7059
0.7059 0.6324
free energy = -0.111748600661E+03 energy without entropy= -0.111730027969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1139610E-04 (-0.7482888E-07)
number of electron 54.0000029 magnetization 1.7397104
augmentation part 2.3916885 magnetization 0.1759171
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
2.4875 2.4875 2.5333 1.6631 1.6631 0.3818 0.3818 0.9187 0.9187 0.7345
0.7345 0.7240 0.6265
free energy = -0.111748612058E+03 energy without entropy= -0.111730075056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 15) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5097173E-05 (-0.1695220E-07)
number of electron 54.0000029 magnetization 1.7397104
augmentation part 2.3916885 magnetization 0.1759171
free energy = -0.111748617155E+03 energy without entropy= -0.111730095072E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3627 2 -59.1234 3 -59.3909 4 -60.0137 5 -59.2628
6 -60.1007 7 -42.5210 8 -42.5500 9 -42.5567 10 -42.2714
11 -42.3279 12 -42.2283 13 -42.1377 14 -41.4240 15 -41.5160
16 -42.3621 17 -42.3619 18 -42.3509 19 -81.0771 20 -79.6845
21 -81.1120
E-fermi : -4.5635 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 -25.9470 1.00000
2 -25.4898 1.00000
3 -24.4262 1.00000
4 -19.3763 1.00000
5 -17.5542 1.00000
6 -17.1693 1.00000
7 -15.7035 1.00000
8 -14.7364 1.00000
9 -13.3769 1.00000
10 -12.2709 1.00000
11 -11.9251 1.00000
12 -11.4412 1.00000
13 -11.3575 1.00000
14 -11.1836 1.00000
15 -10.9415 1.00000
16 -10.7090 1.00000
17 -10.3925 1.00000
18 -10.3360 1.00000
19 -9.5330 1.00000
20 -9.0504 1.00000
21 -8.2198 1.00000
22 -7.8773 1.00000
23 -7.8222 1.00000
24 -7.3643 1.00000
25 -7.2687 1.00000
26 -6.4555 1.00000
27 -5.3816 1.00000
28 -4.6634 0.86970
29 -2.1104 -0.00000
30 -0.7391 -0.00000
31 -0.5943 -0.00000
32 -0.3338 -0.00000
33 -0.2322 -0.00000
34 -0.1063 -0.00000
35 -0.1027 -0.00000
36 0.1259 -0.00000
37 0.1583 -0.00000
38 0.2179 -0.00000
39 0.2672 -0.00000
40 0.2944 -0.00000
41 0.3218 -0.00000
42 0.3511 -0.00000
43 0.4162 -0.00000
44 0.4615 -0.00000
45 0.4722 -0.00000
46 0.5170 -0.00000
47 0.5443 -0.00000
48 0.5721 -0.00000
49 0.5763 -0.00000
50 0.5986 -0.00000
51 0.6178 -0.00000
52 0.6536 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8551 1.00000
2 -25.3999 1.00000
3 -23.5310 1.00000
4 -19.3337 1.00000
5 -17.5250 1.00000
6 -17.1492 1.00000
7 -15.3793 1.00000
8 -14.6646 1.00000
9 -13.2768 1.00000
10 -12.2220 1.00000
11 -11.8598 1.00000
12 -11.3813 1.00000
13 -11.3293 1.00000
14 -11.1472 1.00000
15 -10.9263 1.00000
16 -10.3407 1.00000
17 -10.2417 1.00000
18 -10.0611 1.00000
19 -9.1029 1.00000
20 -8.8591 1.00000
21 -8.0404 1.00000
22 -7.7928 1.00000
23 -7.7334 1.00000
24 -7.3125 1.00000
25 -7.1785 1.00000
26 -4.9785 1.00623
27 -4.4614 0.12407
28 -3.1673 -0.00000
29 -2.0337 -0.00000
30 -0.6198 -0.00000
31 -0.4787 -0.00000
32 -0.2685 -0.00000
33 -0.1364 -0.00000
34 -0.0513 -0.00000
35 0.0730 -0.00000
36 0.1977 -0.00000
37 0.2262 -0.00000
38 0.2668 -0.00000
39 0.2960 -0.00000
40 0.3608 -0.00000
41 0.4001 -0.00000
42 0.4240 -0.00000
43 0.4773 -0.00000
44 0.4933 -0.00000
45 0.5030 -0.00000
46 0.5484 -0.00000
47 0.5751 -0.00000
48 0.6008 -0.00000
49 0.6090 -0.00000
50 0.6378 -0.00000
51 0.6577 -0.00000
52 0.6894 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.019 -0.005
27.540 38.439 -0.002 0.015 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.172 -4.577 -1.687 -1.553 -1.655 0.660 0.499 0.657
-4.577 2.583 1.181 0.963 1.169 -0.419 -0.254 -0.420
-1.687 1.181 5.113 -0.421 -0.461 -1.626 0.138 0.221
-1.553 0.963 -0.421 2.581 -0.507 0.137 -0.580 0.162
-1.655 1.169 -0.461 -0.507 4.969 0.220 0.163 -1.551
0.660 -0.419 -1.626 0.137 0.220 0.544 -0.037 -0.091
0.499 -0.254 0.138 -0.580 0.163 -0.037 0.154 -0.045
0.657 -0.420 0.221 0.162 -1.551 -0.091 -0.045 0.510
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.014 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.067 0.256 0.055 -0.002 -0.009 -0.003
0.014 0.067 0.156 0.157 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.157 0.562 0.134 -0.005 -0.050 -0.003
0.017 0.055 0.054 0.134 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.014 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1055.07434 1808.41356 172.16903 190.36173 -319.59239 -346.12880
Hartree 1707.45011 2194.52610 1036.25245 100.04136 -261.92406 -244.68948
E(xc) -214.44512 -213.24237 -214.38975 0.69855 0.02933 -0.37451
Local -3328.69457 -4540.75093 -1802.63252 -284.07795 580.54183 582.47207
n-local -85.97262 -84.41736 -95.24142 -1.69920 -2.78478 -1.81447
augment 13.15269 12.11076 16.51991 0.25851 0.49530 0.47305
Kinetic 849.05514 819.61655 882.86946 -5.56671 3.23342 10.00698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4358751 -2.7995436 -3.5086962 0.0162898 -0.0013437 -0.0551572
in kB -0.4587401 -0.3737804 -0.4684628 0.0021749 -0.0001794 -0.0073643
external PRESSURE = -0.4336611 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.979E+02 -.591E+02 -.820E+02 0.987E+02 0.597E+02 0.801E+02 -.788E+00 -.566E+00 0.183E+01 -.400E-03 -.502E-03 0.852E-04
-.487E+02 0.324E+02 0.738E+02 0.471E+02 -.341E+02 -.728E+02 0.161E+01 0.163E+01 -.104E+01 -.348E-03 -.165E-03 0.565E-04
-.121E+03 -.130E+03 0.204E+02 0.121E+03 0.131E+03 -.204E+02 -.695E+00 -.542E+00 0.143E-01 -.452E-03 0.139E-03 -.872E-04
0.693E+02 0.169E+03 -.780E+02 -.735E+02 -.174E+03 0.809E+02 0.422E+01 0.504E+01 -.294E+01 -.402E-03 -.358E-03 -.309E-04
-.466E+02 -.114E+03 0.133E+02 0.475E+02 0.118E+03 -.139E+02 -.969E+00 -.424E+01 0.554E+00 0.883E-05 -.123E-03 -.106E-03
0.113E+03 -.163E+03 -.636E+01 -.116E+03 0.170E+03 0.622E+01 0.309E+01 -.641E+01 0.136E+00 0.237E-05 -.246E-03 0.139E-03
-.177E+02 0.293E+02 0.676E+02 0.181E+02 -.322E+02 -.723E+02 -.403E+00 0.291E+01 0.472E+01 -.762E-04 -.674E-04 0.185E-04
-.470E+02 -.344E+02 0.460E+02 0.503E+02 0.364E+02 -.502E+02 -.324E+01 -.208E+01 0.422E+01 -.897E-04 0.509E-04 -.211E-04
-.198E+02 -.497E+02 -.451E+02 0.197E+02 0.528E+02 0.499E+02 0.114E+00 -.308E+01 -.481E+01 -.112E-03 0.489E-04 -.238E-04
-.243E+02 0.764E+02 -.975E+01 0.271E+02 -.814E+02 0.984E+01 -.274E+01 0.502E+01 -.883E-01 -.141E-03 -.457E-04 -.390E-05
0.202E+02 0.971E+01 -.737E+02 -.215E+02 -.826E+01 0.790E+02 0.126E+01 -.145E+01 -.528E+01 -.890E-04 -.102E-03 -.293E-04
0.626E+02 0.354E+02 0.243E+02 -.675E+02 -.360E+02 -.272E+02 0.482E+01 0.598E+00 0.290E+01 -.407E-04 -.850E-04 0.255E-04
-.596E+02 0.442E+01 0.610E+00 0.645E+02 -.560E+01 -.540E+00 -.492E+01 0.117E+01 -.775E-01 -.126E-04 -.222E-04 -.381E-04
0.798E+01 -.377E+02 0.529E+02 -.878E+01 0.402E+02 -.575E+02 0.822E+00 -.253E+01 0.460E+01 0.257E-04 -.404E-04 0.218E-04
0.657E+01 -.462E+02 -.455E+02 -.724E+01 0.495E+02 0.496E+02 0.675E+00 -.326E+01 -.414E+01 -.285E-05 -.242E-04 -.426E-04
0.768E+02 -.141E+02 0.127E+02 -.824E+02 0.136E+02 -.139E+02 0.557E+01 0.458E+00 0.117E+01 0.166E-04 -.111E-03 0.196E-04
0.978E+01 -.496E+02 -.603E+02 -.923E+01 0.521E+02 0.653E+02 -.562E+00 -.251E+01 -.499E+01 0.261E-04 -.625E-04 0.340E-04
-.573E+01 -.595E+02 0.447E+02 0.809E+01 0.627E+02 -.486E+02 -.235E+01 -.321E+01 0.395E+01 0.160E-04 -.382E-04 0.352E-04
-.155E+03 0.120E+03 0.503E+02 0.181E+03 -.128E+03 -.697E+02 -.260E+02 0.784E+01 0.194E+02 -.826E-03 -.829E-03 0.496E-04
0.122E+03 0.168E+03 -.155E+02 -.144E+03 -.205E+03 0.192E+02 0.212E+02 0.363E+02 -.372E+01 0.267E-03 0.224E-03 -.230E-03
0.138E+03 0.541E+02 -.919E+01 -.154E+03 -.824E+02 0.682E+01 0.164E+02 0.282E+02 0.237E+01 -.355E-03 -.758E-03 0.180E-03
-----------------------------------------------------------------------------------------------
-.172E+02 -.593E+02 -.188E+02 0.853E-13 -.853E-13 0.258E-13 0.172E+02 0.593E+02 0.188E+02 -.298E-02 -.312E-02 0.521E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75617 10.23374 10.71072 -0.001195 0.051193 -0.019717
6.85307 10.93473 9.36818 -0.009796 -0.017642 0.000723
7.53434 12.08214 9.49304 -0.010714 0.010827 0.010428
5.01672 7.64246 11.25514 0.005945 0.012694 -0.043294
24.51500 10.14033 9.67760 -0.002579 -0.006587 -0.024462
3.60009 11.94936 10.55523 0.011165 0.055620 -0.001925
6.93112 10.36139 8.43414 0.003118 0.003400 0.009952
8.15448 12.48185 8.68555 -0.001706 -0.007180 -0.011494
7.50740 12.67272 10.41359 0.001451 0.005363 0.009815
5.54510 6.68052 11.27138 0.025750 -0.015395 0.007961
4.77719 7.93972 12.28846 0.003591 -0.000050 0.000013
4.07993 7.52964 10.68810 -0.003798 0.028344 0.011788
25.60854 9.88142 9.69394 -0.076906 -0.003631 -0.008182
24.34891 10.67821 8.71567 0.018763 -0.026236 0.027652
24.37914 10.83054 10.54112 0.006730 0.006476 0.008886
2.52922 11.85738 10.33047 -0.013216 -0.010847 0.006932
3.71860 12.43803 11.53589 -0.009548 0.010783 -0.006566
4.07312 12.57495 9.78001 0.013850 -0.000302 0.011616
5.87230 8.59840 10.61592 -0.036087 -0.053694 0.022284
23.81986 8.97575 9.79567 0.045162 0.028549 -0.008410
4.15322 10.63281 10.57116 0.030019 -0.071686 -0.004000
-----------------------------------------------------------------------------------
total drift: -0.015590 -0.016764 0.011081
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7486171547 eV
energy without entropy= -111.7300950719 energy(sigma->0) = -111.74244313
d Force = 0.1726146E-03[-0.346E-04, 0.380E-03] d Energy = 0.2363450E-03-0.637E-04
d Force = 0.6680011E-01[ 0.913E-01, 0.423E-01] d Ewald = 0.6679198E-01 0.813E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 228( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1187410E-03 (-0.5623339E-02)
number of electron 54.0000032 magnetization 1.7396103
augmentation part 2.3915752 magnetization 0.1762396
free energy = -0.111748730799E+03 energy without entropy= -0.111730162026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 228( 2) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5815661E-04 (-0.9179005E-04)
number of electron 54.0000032 magnetization 1.7393894
augmentation part 2.3918320 magnetization 0.1780145
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9601
0.9601
free energy = -0.111748788955E+03 energy without entropy= -0.111730009622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 228( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1442340E-04 (-0.6956780E-05)
number of electron 54.0000032 magnetization 1.7395410
augmentation part 2.3909486 magnetization 0.1678616
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6439
1.0733 0.2145
free energy = -0.111748774532E+03 energy without entropy= -0.111731359446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 228( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6823192E-05 (-0.2761582E-05)
number of electron 54.0000032 magnetization 1.7395410
augmentation part 2.3909486 magnetization 0.1678616
free energy = -0.111748767709E+03 energy without entropy= -0.111730707090E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3631 2 -59.1243 3 -59.3926 4 -60.0131 5 -59.2625
6 -60.1006 7 -42.5213 8 -42.5485 9 -42.5569 10 -42.2714
11 -42.3266 12 -42.2311 13 -42.1378 14 -41.4244 15 -41.5111
16 -42.3612 17 -42.3649 18 -42.3534 19 -81.0757 20 -79.6838
21 -81.1130
E-fermi : -4.5631 XC(G=0): -0.2811 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9462 1.00000
2 -25.4886 1.00000
3 -24.4274 1.00000
4 -19.3764 1.00000
5 -17.5544 1.00000
6 -17.1698 1.00000
7 -15.7021 1.00000
8 -14.7366 1.00000
9 -13.3767 1.00000
10 -12.2698 1.00000
11 -11.9251 1.00000
12 -11.4418 1.00000
13 -11.3574 1.00000
14 -11.1842 1.00000
15 -10.9414 1.00000
16 -10.7091 1.00000
17 -10.3930 1.00000
18 -10.3349 1.00000
19 -9.5332 1.00000
20 -9.0510 1.00000
21 -8.2200 1.00000
22 -7.8775 1.00000
23 -7.8230 1.00000
24 -7.3643 1.00000
25 -7.2696 1.00000
26 -6.4550 1.00000
27 -5.3802 1.00000
28 -4.6638 0.87188
29 -2.1116 -0.00000
30 -0.7408 -0.00000
31 -0.5943 -0.00000
32 -0.3354 -0.00000
33 -0.2334 -0.00000
34 -0.1075 -0.00000
35 -0.1034 -0.00000
36 0.1262 -0.00000
37 0.1575 -0.00000
38 0.2188 -0.00000
39 0.2654 -0.00000
40 0.2938 -0.00000
41 0.3220 -0.00000
42 0.3484 -0.00000
43 0.4159 -0.00000
44 0.4584 -0.00000
45 0.4677 -0.00000
46 0.5157 -0.00000
47 0.5438 -0.00000
48 0.5669 -0.00000
49 0.5741 -0.00000
50 0.5991 -0.00000
51 0.6144 -0.00000
52 0.6528 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8542 1.00000
2 -25.3987 1.00000
3 -23.5322 1.00000
4 -19.3337 1.00000
5 -17.5253 1.00000
6 -17.1497 1.00000
7 -15.3778 1.00000
8 -14.6649 1.00000
9 -13.2765 1.00000
10 -12.2210 1.00000
11 -11.8598 1.00000
12 -11.3816 1.00000
13 -11.3294 1.00000
14 -11.1478 1.00000
15 -10.9262 1.00000
16 -10.3412 1.00000
17 -10.2406 1.00000
18 -10.0609 1.00000
19 -9.1031 1.00000
20 -8.8599 1.00000
21 -8.0400 1.00000
22 -7.7931 1.00000
23 -7.7345 1.00000
24 -7.3126 1.00000
25 -7.1791 1.00000
26 -4.9778 1.00627
27 -4.4602 0.12185
28 -3.1677 -0.00000
29 -2.0347 -0.00000
30 -0.6185 -0.00000
31 -0.4754 -0.00000
32 -0.2659 -0.00000
33 -0.1326 -0.00000
34 -0.0480 -0.00000
35 0.0746 -0.00000
36 0.1948 -0.00000
37 0.2272 -0.00000
38 0.2669 -0.00000
39 0.2994 -0.00000
40 0.3596 -0.00000
41 0.4043 -0.00000
42 0.4257 -0.00000
43 0.4789 -0.00000
44 0.4976 -0.00000
45 0.5069 -0.00000
46 0.5487 -0.00000
47 0.5758 -0.00000
48 0.5991 -0.00000
49 0.6122 -0.00000
50 0.6379 -0.00000
51 0.6567 -0.00000
52 0.6882 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.019 -0.005
27.540 38.439 -0.002 0.015 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.171 -4.577 -1.681 -1.554 -1.659 0.658 0.499 0.658
-4.577 2.583 1.178 0.964 1.171 -0.417 -0.254 -0.421
-1.681 1.178 5.109 -0.421 -0.460 -1.624 0.138 0.220
-1.554 0.964 -0.421 2.583 -0.507 0.137 -0.580 0.163
-1.659 1.171 -0.460 -0.507 4.972 0.220 0.164 -1.552
0.658 -0.417 -1.624 0.137 0.220 0.543 -0.037 -0.091
0.499 -0.254 0.138 -0.580 0.164 -0.037 0.154 -0.046
0.658 -0.421 0.220 0.163 -1.552 -0.091 -0.046 0.510
total augmentation occupancy for first ion, spin component: 2
0.561 -0.355 0.014 -0.050 0.017 -0.012 -0.018 -0.010
-0.355 0.289 0.068 0.257 0.055 -0.002 -0.009 -0.003
0.014 0.068 0.155 0.158 0.054 -0.043 -0.003 -0.004
-0.050 0.257 0.158 0.563 0.135 -0.005 -0.050 -0.003
0.017 0.055 0.054 0.135 0.141 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.014 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1054.58950 1809.02218 172.10244 190.44550 -319.48283 -346.55161
Hartree 1706.95128 2195.10715 1036.34458 100.10724 -261.79764 -245.02256
E(xc) -214.44584 -213.23987 -214.39028 0.69815 0.02959 -0.37613
Local -3327.66944 -4541.95196 -1802.72984 -284.23754 580.24715 583.29683
n-local -85.93753 -84.41376 -95.22066 -1.70289 -2.79201 -1.78893
augment 13.14418 12.10888 16.51876 0.25998 0.49985 0.46389
Kinetic 849.00415 819.57694 882.89717 -5.54867 3.27518 9.94688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4195489 -2.8462982 -3.5336837 0.0217891 -0.0207127 -0.0316357
in kB -0.4565603 -0.3800229 -0.4717990 0.0029092 -0.0027655 -0.0042238
external PRESSURE = -0.4361274 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.980E+02 -.589E+02 -.820E+02 0.988E+02 0.595E+02 0.801E+02 -.785E+00 -.601E+00 0.180E+01 -.282E-02 -.201E-02 -.808E-02
-.489E+02 0.325E+02 0.738E+02 0.473E+02 -.342E+02 -.728E+02 0.161E+01 0.164E+01 -.104E+01 0.606E-02 0.480E-02 -.149E-01
-.121E+03 -.131E+03 0.205E+02 0.121E+03 0.131E+03 -.205E+02 -.693E+00 -.542E+00 0.145E-01 0.132E-01 0.462E-02 -.399E-02
0.694E+02 0.169E+03 -.780E+02 -.736E+02 -.174E+03 0.809E+02 0.423E+01 0.503E+01 -.294E+01 -.489E-02 -.129E-01 0.422E-02
-.466E+02 -.114E+03 0.132E+02 0.476E+02 0.118E+03 -.138E+02 -.972E+00 -.423E+01 0.549E+00 -.111E-01 -.303E-01 -.233E-02
0.113E+03 -.163E+03 -.639E+01 -.116E+03 0.170E+03 0.626E+01 0.309E+01 -.642E+01 0.136E+00 -.195E-01 0.104E-01 -.751E-02
-.178E+02 0.293E+02 0.676E+02 0.182E+02 -.322E+02 -.723E+02 -.405E+00 0.292E+01 0.472E+01 0.177E-03 -.152E-03 -.350E-02
-.470E+02 -.344E+02 0.460E+02 0.502E+02 0.364E+02 -.502E+02 -.324E+01 -.208E+01 0.422E+01 0.249E-02 0.164E-03 -.758E-03
-.198E+02 -.497E+02 -.450E+02 0.196E+02 0.528E+02 0.498E+02 0.118E+00 -.309E+01 -.480E+01 0.303E-02 0.166E-02 0.226E-03
-.242E+02 0.765E+02 -.958E+01 0.269E+02 -.815E+02 0.966E+01 -.273E+01 0.503E+01 -.747E-01 0.837E-03 -.179E-02 0.184E-02
0.201E+02 0.977E+01 -.737E+02 -.213E+02 -.833E+01 0.790E+02 0.124E+01 -.144E+01 -.529E+01 -.242E-02 -.171E-02 0.126E-02
0.627E+02 0.352E+02 0.242E+02 -.676E+02 -.358E+02 -.271E+02 0.483E+01 0.583E+00 0.290E+01 -.177E-02 -.330E-02 -.107E-02
-.596E+02 0.441E+01 0.644E+00 0.645E+02 -.558E+01 -.578E+00 -.492E+01 0.117E+01 -.737E-01 -.571E-02 -.198E-02 0.863E-03
0.798E+01 -.377E+02 0.529E+02 -.878E+01 0.402E+02 -.575E+02 0.822E+00 -.253E+01 0.460E+01 -.767E-03 -.409E-02 0.357E-02
0.658E+01 -.462E+02 -.454E+02 -.725E+01 0.495E+02 0.496E+02 0.675E+00 -.326E+01 -.413E+01 0.413E-03 -.545E-02 -.370E-02
0.768E+02 -.141E+02 0.128E+02 -.824E+02 0.136E+02 -.140E+02 0.557E+01 0.456E+00 0.118E+01 -.261E-02 0.118E-02 -.246E-03
0.987E+01 -.495E+02 -.604E+02 -.932E+01 0.521E+02 0.654E+02 -.554E+00 -.251E+01 -.499E+01 -.325E-02 0.281E-02 -.955E-03
-.580E+01 -.595E+02 0.446E+02 0.818E+01 0.628E+02 -.485E+02 -.236E+01 -.322E+01 0.394E+01 -.434E-02 0.161E-02 -.248E-02
-.155E+03 0.120E+03 0.502E+02 0.181E+03 -.128E+03 -.696E+02 -.260E+02 0.784E+01 0.194E+02 -.969E-02 -.110E-01 -.144E-01
0.122E+03 0.169E+03 -.155E+02 -.144E+03 -.205E+03 0.192E+02 0.212E+02 0.363E+02 -.372E+01 0.668E-02 0.639E-02 0.639E-04
0.138E+03 0.540E+02 -.923E+01 -.154E+03 -.823E+02 0.688E+01 0.165E+02 0.282E+02 0.236E+01 -.437E-01 0.122E-01 -.212E-01
-----------------------------------------------------------------------------------------------
-.171E+02 -.593E+02 -.187E+02 -.284E-13 -.284E-13 -.364E-13 0.172E+02 0.593E+02 0.188E+02 -.797E-01 -.289E-01 -.731E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75704 10.23347 10.71105 0.005814 0.041913 -0.012682
6.85340 10.93458 9.36827 -0.008160 -0.015096 -0.002214
7.53321 12.08302 9.49256 -0.009391 0.011866 0.006140
5.01637 7.64226 11.25486 0.012371 0.016325 -0.037016
24.51446 10.13991 9.67746 -0.006423 0.009203 -0.015401
3.60129 11.94943 10.55605 0.012857 0.042046 -0.001566
6.93198 10.36086 8.43446 0.004385 0.004964 0.011138
8.15310 12.48327 8.68477 -0.006995 -0.010620 -0.005357
7.50544 12.67414 10.41285 0.001739 0.003357 0.007382
5.54290 6.67925 11.26840 0.025450 -0.015212 0.007937
4.77950 7.93825 12.28925 0.002722 -0.002170 -0.002318
4.07858 7.53251 10.68934 -0.009744 0.027327 0.008649
25.60800 9.88133 9.69300 -0.073640 -0.006558 -0.007554
24.34841 10.67747 8.71535 0.018731 -0.025638 0.024470
24.37841 10.83065 10.54089 0.009158 0.001653 0.002530
2.53088 11.85773 10.32922 -0.014600 -0.011420 0.006742
3.71811 12.43689 11.53733 -0.008324 0.013105 -0.002877
4.07576 12.57546 9.78234 0.017035 0.002631 0.007813
5.87289 8.59766 10.61621 -0.035824 -0.043417 0.018711
23.81944 8.97548 9.79544 0.042049 0.018252 -0.008027
4.15432 10.63249 10.57188 0.020792 -0.062511 -0.006500
-----------------------------------------------------------------------------------
total drift: -0.019097 -0.018606 0.014935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7487677085 eV
energy without entropy= -111.7307070898 energy(sigma->0) = -111.74274750
d Force = 0.1760643E-03[ 0.166E-03, 0.186E-03] d Energy = 0.1505538E-03 0.255E-04
d Force =-0.5719117E-01[-0.552E-01,-0.592E-01] d Ewald =-0.5719131E-01 0.140E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000151 1 .order -0.000176 -0.000186 -0.000166
(g-gl).g = 0.159E-02 g.g = 0.167E-02 gl.gl = 0.974E-03
g(Force) = 0.167E-02 g(Stress)= 0.000E+00 ortho =-0.510E-04
gamma = 1.63324
trial = 0.11728
opt step = 0.46914 (harmonic = 1.08926) maximal distance =0.01147082
next E = -111.749481 (d E = -0.00086)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1977243E-03 (-0.5048593E-01)
number of electron 54.0000044 magnetization 1.7388339
augmentation part 2.3920807 magnetization 0.1866895
free energy = -0.111748576807E+03 energy without entropy= -0.111728691550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2494329E-03 (-0.8352619E-03)
number of electron 54.0000043 magnetization 1.7393050
augmentation part 2.3904067 magnetization 0.1662176
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5102
0.5102
free energy = -0.111748826240E+03 energy without entropy= -0.111732179399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1769284E-03 (-0.6608404E-04)
number of electron 54.0000043 magnetization 1.7406004
augmentation part 2.3907478 magnetization 0.1643935
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
0.9030 0.9030
free energy = -0.111749003169E+03 energy without entropy= -0.111731767830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1233018E-03 (-0.1053650E-03)
number of electron 54.0000044 magnetization 1.7396517
augmentation part 2.3971064 magnetization 0.2433301
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7003
1.3743 0.3633 0.3633
free energy = -0.111749126471E+03 energy without entropy= -0.111722846305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1239804E-02 (-0.4467165E-04)
number of electron 54.0000044 magnetization 1.7393421
augmentation part 2.3927900 magnetization 0.1924568
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9033
1.9446 0.9058 0.3813 0.3813
free energy = -0.111747886666E+03 energy without entropy= -0.111727453458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 6) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.8541231E-03 (-0.3670914E-04)
number of electron 54.0000043 magnetization 1.7392266
augmentation part 2.3910766 magnetization 0.1702944
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
2.1423 2.1423 0.7966 0.3729 0.3729
free energy = -0.111748740789E+03 energy without entropy= -0.111730916538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1485556E-03 (-0.1728264E-04)
number of electron 54.0000043 magnetization 1.7392362
augmentation part 2.3912942 magnetization 0.1745924
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
1.8982 1.8982 1.1524 0.7258 0.3721 0.3721
free energy = -0.111748889345E+03 energy without entropy= -0.111730622317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1291302E-03 (-0.2453967E-04)
number of electron 54.0000043 magnetization 1.7393861
augmentation part 2.3912930 magnetization 0.1742707
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.3404 1.6700 1.6700 0.9136 0.3717 0.3717 0.6595
free energy = -0.111749018475E+03 energy without entropy= -0.111730785922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3713859E-04 (-0.2353364E-04)
number of electron 54.0000043 magnetization 1.7393868
augmentation part 2.3916558 magnetization 0.1777102
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2121
2.1222 2.1222 2.3596 0.3712 0.3712 0.8491 0.8491 0.6525
free energy = -0.111749055614E+03 energy without entropy= -0.111730329560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1039209E-04 (-0.2160624E-04)
number of electron 54.0000043 magnetization 1.7393045
augmentation part 2.3916056 magnetization 0.1772936
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
2.4138 2.4138 2.4019 1.0055 1.0055 0.3713 0.3713 0.7724 0.6291
free energy = -0.111749045222E+03 energy without entropy= -0.111730385395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 11) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6877105E-05 (-0.1728811E-04)
number of electron 54.0000043 magnetization 1.7392654
augmentation part 2.3914351 magnetization 0.1754993
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
2.5026 2.5026 2.4583 1.2275 1.2275 0.3713 0.3713 0.8603 0.7134 0.6204
free energy = -0.111749052099E+03 energy without entropy= -0.111730621789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 12) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7210334E-04 (-0.2094377E-05)
number of electron 54.0000043 magnetization 1.7392421
augmentation part 2.3914605 magnetization 0.1757258
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
2.4966 2.4966 2.4630 1.3348 1.3348 0.3713 0.3713 0.8606 0.8606 0.7252
0.6206
free energy = -0.111749124202E+03 energy without entropy= -0.111730664763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 13) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2768273E-04 (-0.1846061E-06)
number of electron 54.0000043 magnetization 1.7392210
augmentation part 2.3914601 magnetization 0.1755898
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
2.4971 2.4971 2.4750 1.5125 1.5125 0.3713 0.3713 0.9996 0.9732 0.7119
0.6993 0.6207
free energy = -0.111749151885E+03 energy without entropy= -0.111730705615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5096339E-05 (-0.3086675E-07)
number of electron 54.0000043 magnetization 1.7392210
augmentation part 2.3914601 magnetization 0.1755898
free energy = -0.111749156981E+03 energy without entropy= -0.111730689526E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3635 2 -59.1264 3 -59.3960 4 -60.0086 5 -59.2629
6 -60.1048 7 -42.5220 8 -42.5436 9 -42.5571 10 -42.2678
11 -42.3196 12 -42.2328 13 -42.1419 14 -41.4318 15 -41.4929
16 -42.3691 17 -42.3725 18 -42.3647 19 -81.0695 20 -79.6845
21 -81.1152
E-fermi : -4.5637 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 -25.9426 1.00000
2 -25.4838 1.00000
3 -24.4327 1.00000
4 -19.3758 1.00000
5 -17.5550 1.00000
6 -17.1703 1.00000
7 -15.6999 1.00000
8 -14.7368 1.00000
9 -13.3755 1.00000
10 -12.2657 1.00000
11 -11.9246 1.00000
12 -11.4433 1.00000
13 -11.3569 1.00000
14 -11.1851 1.00000
15 -10.9403 1.00000
16 -10.7106 1.00000
17 -10.3935 1.00000
18 -10.3333 1.00000
19 -9.5351 1.00000
20 -9.0527 1.00000
21 -8.2196 1.00000
22 -7.8768 1.00000
23 -7.8252 1.00000
24 -7.3629 1.00000
25 -7.2713 1.00000
26 -6.4540 1.00000
27 -5.3790 1.00000
28 -4.6634 0.86945
29 -2.1146 -0.00000
30 -0.7448 -0.00000
31 -0.5901 -0.00000
32 -0.3351 -0.00000
33 -0.2320 -0.00000
34 -0.1043 -0.00000
35 -0.1006 -0.00000
36 0.1252 -0.00000
37 0.1608 -0.00000
38 0.2251 -0.00000
39 0.2695 -0.00000
40 0.2974 -0.00000
41 0.3256 -0.00000
42 0.3492 -0.00000
43 0.4145 -0.00000
44 0.4639 -0.00000
45 0.4741 -0.00000
46 0.5170 -0.00000
47 0.5471 -0.00000
48 0.5695 -0.00000
49 0.5832 -0.00000
50 0.6052 -0.00000
51 0.6189 -0.00000
52 0.6595 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8505 1.00000
2 -25.3940 1.00000
3 -23.5384 1.00000
4 -19.3330 1.00000
5 -17.5259 1.00000
6 -17.1503 1.00000
7 -15.3756 1.00000
8 -14.6650 1.00000
9 -13.2752 1.00000
10 -12.2169 1.00000
11 -11.8592 1.00000
12 -11.3827 1.00000
13 -11.3298 1.00000
14 -11.1485 1.00000
15 -10.9251 1.00000
16 -10.3418 1.00000
17 -10.2386 1.00000
18 -10.0621 1.00000
19 -9.1050 1.00000
20 -8.8624 1.00000
21 -8.0373 1.00000
22 -7.7923 1.00000
23 -7.7380 1.00000
24 -7.3116 1.00000
25 -7.1801 1.00000
26 -4.9768 1.00643
27 -4.4615 0.12411
28 -3.1685 -0.00000
29 -2.0370 -0.00000
30 -0.6284 -0.00000
31 -0.4696 -0.00000
32 -0.2727 -0.00000
33 -0.1360 -0.00000
34 -0.0515 -0.00000
35 0.0735 -0.00000
36 0.1893 -0.00000
37 0.2210 -0.00000
38 0.2676 -0.00000
39 0.2946 -0.00000
40 0.3508 -0.00000
41 0.3978 -0.00000
42 0.4153 -0.00000
43 0.4724 -0.00000
44 0.4861 -0.00000
45 0.4989 -0.00000
46 0.5385 -0.00000
47 0.5731 -0.00000
48 0.5930 -0.00000
49 0.5989 -0.00000
50 0.6266 -0.00000
51 0.6482 -0.00000
52 0.6859 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.019 -0.005
27.540 38.439 -0.002 0.015 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.165 -4.573 -1.662 -1.553 -1.672 0.650 0.498 0.663
-4.573 2.580 1.166 0.963 1.179 -0.413 -0.254 -0.424
-1.662 1.166 5.093 -0.423 -0.460 -1.619 0.138 0.220
-1.553 0.963 -0.423 2.583 -0.509 0.137 -0.580 0.163
-1.672 1.179 -0.460 -0.509 4.979 0.220 0.164 -1.555
0.650 -0.413 -1.619 0.137 0.220 0.541 -0.037 -0.091
0.498 -0.254 0.138 -0.580 0.164 -0.037 0.155 -0.046
0.663 -0.424 0.220 0.163 -1.555 -0.091 -0.046 0.511
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.014 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.067 0.256 0.056 -0.002 -0.009 -0.003
0.014 0.067 0.155 0.157 0.054 -0.043 -0.003 -0.004
-0.049 0.256 0.157 0.561 0.135 -0.005 -0.050 -0.003
0.017 0.056 0.054 0.135 0.142 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.014 -0.002 -0.001
-0.018 -0.009 -0.003 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1053.13221 1810.83137 171.89843 190.68818 -319.15363 -347.81512
Hartree 1705.76716 2196.42981 1036.24643 100.31993 -261.48037 -245.90891
E(xc) -214.44458 -213.23012 -214.38634 0.69717 0.03203 -0.38115
Local -3325.00326 -4545.07812 -1802.42858 -284.65771 579.54850 585.53612
n-local -85.92447 -84.45281 -95.22297 -1.69613 -2.80717 -1.75245
augment 13.14349 12.11511 16.52206 0.25479 0.50792 0.44471
Kinetic 849.02602 819.52152 882.90318 -5.57025 3.31262 9.84733
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3592771 -2.9190882 -3.5236496 0.0359708 -0.0400951 -0.0294732
in kB -0.4485131 -0.3897414 -0.4704593 0.0048026 -0.0053533 -0.0039351
external PRESSURE = -0.4362379 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.984E+02 -.585E+02 -.820E+02 0.991E+02 0.592E+02 0.802E+02 -.737E+00 -.656E+00 0.184E+01 -.464E-03 0.105E-02 0.303E-04
-.493E+02 0.327E+02 0.738E+02 0.477E+02 -.344E+02 -.727E+02 0.160E+01 0.165E+01 -.104E+01 -.698E-03 0.533E-03 0.273E-03
-.120E+03 -.131E+03 0.208E+02 0.121E+03 0.131E+03 -.208E+02 -.688E+00 -.540E+00 0.104E-01 -.109E-02 0.418E-03 -.265E-05
0.697E+02 0.169E+03 -.778E+02 -.740E+02 -.174E+03 0.807E+02 0.426E+01 0.502E+01 -.291E+01 -.349E-03 0.735E-03 -.234E-03
-.467E+02 -.114E+03 0.131E+02 0.476E+02 0.119E+03 -.136E+02 -.973E+00 -.423E+01 0.522E+00 0.360E-03 0.597E-03 -.329E-03
0.112E+03 -.163E+03 -.651E+01 -.116E+03 0.169E+03 0.638E+01 0.309E+01 -.643E+01 0.131E+00 0.215E-03 0.645E-03 0.185E-03
-.179E+02 0.294E+02 0.675E+02 0.183E+02 -.323E+02 -.722E+02 -.413E+00 0.292E+01 0.471E+01 -.112E-03 0.161E-03 0.808E-04
-.468E+02 -.344E+02 0.460E+02 0.500E+02 0.365E+02 -.502E+02 -.323E+01 -.208E+01 0.421E+01 -.214E-03 0.965E-04 0.392E-05
-.196E+02 -.498E+02 -.449E+02 0.195E+02 0.529E+02 0.497E+02 0.131E+00 -.309E+01 -.479E+01 -.279E-03 0.921E-04 -.366E-04
-.238E+02 0.766E+02 -.908E+01 0.265E+02 -.817E+02 0.912E+01 -.270E+01 0.504E+01 -.323E-01 -.790E-04 0.786E-04 -.458E-04
0.197E+02 0.996E+01 -.739E+02 -.209E+02 -.854E+01 0.792E+02 0.120E+01 -.142E+01 -.530E+01 -.806E-04 0.198E-03 -.562E-04
0.631E+02 0.348E+02 0.240E+02 -.679E+02 -.353E+02 -.269E+02 0.486E+01 0.537E+00 0.288E+01 -.612E-04 0.155E-03 -.522E-04
-.597E+02 0.437E+01 0.753E+00 0.645E+02 -.554E+01 -.693E+00 -.492E+01 0.116E+01 -.614E-01 0.145E-03 0.296E-04 -.584E-04
0.797E+01 -.377E+02 0.530E+02 -.878E+01 0.402E+02 -.575E+02 0.820E+00 -.253E+01 0.460E+01 0.455E-04 0.514E-04 -.941E-04
0.660E+01 -.462E+02 -.454E+02 -.726E+01 0.495E+02 0.495E+02 0.677E+00 -.326E+01 -.412E+01 0.318E-04 0.891E-04 0.194E-04
0.767E+02 -.142E+02 0.132E+02 -.823E+02 0.137E+02 -.144E+02 0.557E+01 0.452E+00 0.121E+01 0.107E-03 0.946E-04 0.352E-04
0.101E+02 -.494E+02 -.606E+02 -.962E+01 0.519E+02 0.656E+02 -.529E+00 -.249E+01 -.501E+01 0.644E-04 0.713E-04 -.648E-04
-.602E+01 -.597E+02 0.443E+02 0.844E+01 0.629E+02 -.483E+02 -.239E+01 -.323E+01 0.393E+01 0.257E-04 0.695E-04 0.978E-04
-.155E+03 0.120E+03 0.501E+02 0.181E+03 -.128E+03 -.695E+02 -.261E+02 0.785E+01 0.194E+02 -.563E-03 0.166E-02 -.509E-04
0.122E+03 0.169E+03 -.156E+02 -.144E+03 -.205E+03 0.193E+02 0.213E+02 0.364E+02 -.371E+01 0.313E-03 0.118E-03 -.363E-03
0.138E+03 0.538E+02 -.944E+01 -.155E+03 -.820E+02 0.708E+01 0.165E+02 0.282E+02 0.235E+01 0.266E-03 0.125E-02 0.316E-03
-----------------------------------------------------------------------------------------------
-.173E+02 -.592E+02 -.188E+02 -.284E-13 0.568E-13 -.105E-12 0.173E+02 0.592E+02 0.188E+02 -.241E-02 0.820E-02 -.346E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75965 10.23263 10.71201 0.015372 -0.003367 -0.016551
6.85441 10.93415 9.36855 -0.000033 -0.001469 -0.006426
7.52983 12.08566 9.49112 0.002034 0.015488 -0.007728
5.01533 7.64165 11.25400 0.031331 0.021344 -0.011870
24.51284 10.13865 9.67702 -0.008645 0.037085 -0.001443
3.60489 11.94962 10.55849 0.016829 0.007587 -0.000694
6.93459 10.35929 8.43543 0.006153 0.006378 0.015742
8.14897 12.48752 8.68244 -0.023719 -0.021490 0.013683
7.49956 12.67840 10.41064 0.002705 -0.002742 0.000557
5.53630 6.67544 11.25949 0.022558 -0.013185 0.008329
4.78644 7.93384 12.29161 -0.000334 -0.010263 -0.010360
4.07452 7.54111 10.69308 -0.028172 0.024120 0.000644
25.60638 9.88103 9.69019 -0.067432 -0.009446 -0.001689
24.34693 10.67527 8.71438 0.015317 -0.022400 0.022187
24.37620 10.83100 10.54021 0.015799 -0.014187 -0.016731
2.53586 11.85877 10.32548 -0.016973 -0.013334 0.006962
3.71663 12.43346 11.54163 -0.007471 0.019664 0.007126
4.08369 12.57698 9.78930 0.024049 0.010678 -0.001736
5.87467 8.59545 10.61709 -0.029195 -0.002250 0.012970
23.81819 8.97466 9.79477 0.037500 0.007045 -0.006283
4.15762 10.63154 10.57406 -0.007675 -0.035259 -0.006689
-----------------------------------------------------------------------------------
total drift: -0.015191 -0.015610 0.009080
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7491569813 eV
energy without entropy= -111.7306895260 energy(sigma->0) = -111.74300116
d Force = 0.3734965E-03[ 0.249E-03, 0.498E-03] d Energy = 0.3892728E-03-0.158E-04
d Force =-0.1478919E+00[-0.130E+00,-0.166E+00] d Ewald =-0.1478947E+00 0.277E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2340132E-02 (-0.2023100E+00)
number of electron 54.0000061 magnetization 1.7388924
augmentation part 2.3905623 magnetization 0.1790834
free energy = -0.111746811753E+03 energy without entropy= -0.111728002692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2053864E-02 (-0.3310014E-02)
number of electron 54.0000061 magnetization 1.7378009
augmentation part 2.3922115 magnetization 0.1874742
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9850
0.9850
free energy = -0.111748865617E+03 energy without entropy= -0.111729138425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1217176E-03 (-0.2345154E-03)
number of electron 54.0000060 magnetization 1.7387108
augmentation part 2.3872430 magnetization 0.1314884
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6311
1.0529 0.2092
free energy = -0.111748743900E+03 energy without entropy= -0.111736806806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3176872E-03 (-0.8747618E-04)
number of electron 54.0000060 magnetization 1.7399723
augmentation part 2.3894828 magnetization 0.1544749
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8311
1.3416 0.7625 0.3892
free energy = -0.111748426212E+03 energy without entropy= -0.111732514921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3767355E-03 (-0.2123243E-03)
number of electron 54.0000061 magnetization 1.7385865
augmentation part 2.3962180 magnetization 0.2382432
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8087
1.4963 0.9179 0.4103 0.4103
free energy = -0.111748802948E+03 energy without entropy= -0.111723141974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8892736E-03 (-0.8523385E-04)
number of electron 54.0000060 magnetization 1.7385884
augmentation part 2.3897175 magnetization 0.1602779
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
1.6959 1.6959 0.7896 0.3648 0.3648
free energy = -0.111747913674E+03 energy without entropy= -0.111731414050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.8573166E-03 (-0.5808697E-04)
number of electron 54.0000060 magnetization 1.7388033
augmentation part 2.3898214 magnetization 0.1596763
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
2.8371 2.8371 0.9711 0.3734 0.3734 0.6866
free energy = -0.111748770991E+03 energy without entropy= -0.111732451398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1780258E-02 (-0.2604658E-03)
number of electron 54.0000060 magnetization 1.7388609
augmentation part 2.3913057 magnetization 0.1779515
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
2.2375 1.8739 1.8739 0.3729 0.3729 0.9395 0.6690
free energy = -0.111746990733E+03 energy without entropy= -0.111728348182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1399216E-02 (-0.4983516E-03)
number of electron 54.0000060 magnetization 1.7387985
augmentation part 2.3912023 magnetization 0.1783180
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
2.3824 1.9585 1.9585 0.3730 0.3730 0.9091 0.8410 0.6626
free energy = -0.111748389950E+03 energy without entropy= -0.111729713751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 10) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5514228E-03 (-0.6457512E-04)
number of electron 54.0000060 magnetization 1.7387715
augmentation part 2.3909363 magnetization 0.1749148
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
2.2061 2.2061 2.3985 0.9529 0.9529 0.3730 0.3730 0.6609 0.5814
free energy = -0.111748941372E+03 energy without entropy= -0.111730655655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 11) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1889161E-04 (-0.5218421E-04)
number of electron 54.0000060 magnetization 1.7387309
augmentation part 2.3909466 magnetization 0.1744085
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
2.4430 2.4430 2.4257 1.1464 1.1464 0.3730 0.3730 0.7216 0.7216 0.6528
free energy = -0.111748922481E+03 energy without entropy= -0.111730696855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 12) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7925868E-04 (-0.2817374E-04)
number of electron 54.0000060 magnetization 1.7387300
augmentation part 2.3909150 magnetization 0.1742079
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
2.4795 2.4795 2.4629 1.3123 1.3123 0.3730 0.3730 0.8362 0.8362 0.6166
0.6711
free energy = -0.111749001739E+03 energy without entropy= -0.111730820330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 13) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1534323E-03 (-0.1693781E-05)
number of electron 54.0000060 magnetization 1.7386985
augmentation part 2.3910458 magnetization 0.1758778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
2.4879 2.4879 2.4943 1.5919 1.5919 0.3730 0.3730 0.9245 0.9245 0.6871
0.6871 0.6305
free energy = -0.111749155172E+03 energy without entropy= -0.111730760120E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2815910E-04 (-0.2737742E-06)
number of electron 54.0000060 magnetization 1.7386656
augmentation part 2.3910413 magnetization 0.1757868
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
2.4862 2.4862 2.5064 1.7253 1.7253 0.3730 0.3730 1.0569 1.0569 0.6949
0.6949 0.6825 0.6102
free energy = -0.111749183331E+03 energy without entropy= -0.111730794660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1084944E-04 (-0.9933447E-07)
number of electron 54.0000060 magnetization 1.7386400
augmentation part 2.3910239 magnetization 0.1755006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
2.4850 2.4850 2.5548 1.9665 1.9665 0.3730 0.3730 1.0095 1.0095 1.0430
0.7144 0.7144 0.6332 0.6332
free energy = -0.111749194180E+03 energy without entropy= -0.111730839762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7431253E-05 (-0.3687495E-07)
number of electron 54.0000060 magnetization 1.7386400
augmentation part 2.3910239 magnetization 0.1755006
free energy = -0.111749201611E+03 energy without entropy= -0.111730852609E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3649 2 -59.1314 3 -59.4041 4 -60.0016 5 -59.2633
6 -60.1119 7 -42.5238 8 -42.5344 9 -42.5576 10 -42.2594
11 -42.3040 12 -42.2360 13 -42.1474 14 -41.4453 15 -41.4578
16 -42.3796 17 -42.3881 18 -42.3847 19 -81.0578 20 -79.6843
21 -81.1201
E-fermi : -4.5638 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 -25.9360 1.00000
2 -25.4746 1.00000
3 -24.4424 1.00000
4 -19.3748 1.00000
5 -17.5560 1.00000
6 -17.1695 1.00000
7 -15.6948 1.00000
8 -14.7375 1.00000
9 -13.3730 1.00000
10 -12.2572 1.00000
11 -11.9237 1.00000
12 -11.4464 1.00000
13 -11.3556 1.00000
14 -11.1862 1.00000
15 -10.9374 1.00000
16 -10.7126 1.00000
17 -10.3950 1.00000
18 -10.3297 1.00000
19 -9.5382 1.00000
20 -9.0565 1.00000
21 -8.2194 1.00000
22 -7.8764 1.00000
23 -7.8285 1.00000
24 -7.3609 1.00000
25 -7.2745 1.00000
26 -6.4512 1.00000
27 -5.3753 1.00000
28 -4.6635 0.86925
29 -2.1214 -0.00000
30 -0.7510 -0.00000
31 -0.5862 -0.00000
32 -0.3358 -0.00000
33 -0.2315 -0.00000
34 -0.1034 -0.00000
35 -0.0972 -0.00000
36 0.1229 -0.00000
37 0.1608 -0.00000
38 0.2269 -0.00000
39 0.2669 -0.00000
40 0.2980 -0.00000
41 0.3235 -0.00000
42 0.3475 -0.00000
43 0.4143 -0.00000
44 0.4648 -0.00000
45 0.4751 -0.00000
46 0.5172 -0.00000
47 0.5455 -0.00000
48 0.5696 -0.00000
49 0.5843 -0.00000
50 0.6023 -0.00000
51 0.6187 -0.00000
52 0.6576 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8437 1.00000
2 -25.3849 1.00000
3 -23.5496 1.00000
4 -19.3318 1.00000
5 -17.5268 1.00000
6 -17.1496 1.00000
7 -15.3701 1.00000
8 -14.6657 1.00000
9 -13.2726 1.00000
10 -12.2085 1.00000
11 -11.8583 1.00000
12 -11.3849 1.00000
13 -11.3298 1.00000
14 -11.1492 1.00000
15 -10.9223 1.00000
16 -10.3435 1.00000
17 -10.2345 1.00000
18 -10.0632 1.00000
19 -9.1081 1.00000
20 -8.8678 1.00000
21 -8.0330 1.00000
22 -7.7911 1.00000
23 -7.7447 1.00000
24 -7.3102 1.00000
25 -7.1817 1.00000
26 -4.9742 1.00674
27 -4.4617 0.12401
28 -3.1705 -0.00000
29 -2.0426 -0.00000
30 -0.6367 -0.00000
31 -0.4656 -0.00000
32 -0.2753 -0.00000
33 -0.1370 -0.00000
34 -0.0515 -0.00000
35 0.0709 -0.00000
36 0.1884 -0.00000
37 0.2199 -0.00000
38 0.2652 -0.00000
39 0.2912 -0.00000
40 0.3491 -0.00000
41 0.3940 -0.00000
42 0.4103 -0.00000
43 0.4685 -0.00000
44 0.4822 -0.00000
45 0.4970 -0.00000
46 0.5367 -0.00000
47 0.5715 -0.00000
48 0.5898 -0.00000
49 0.5954 -0.00000
50 0.6235 -0.00000
51 0.6449 -0.00000
52 0.6835 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.019 -0.005
27.540 38.439 -0.002 0.015 -0.003 -0.004 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.005 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.155 -4.566 -1.624 -1.553 -1.695 0.636 0.498 0.672
-4.566 2.576 1.143 0.962 1.193 -0.404 -0.254 -0.429
-1.624 1.143 5.065 -0.425 -0.459 -1.608 0.139 0.220
-1.553 0.962 -0.425 2.586 -0.512 0.138 -0.581 0.165
-1.695 1.193 -0.459 -0.512 4.994 0.219 0.165 -1.561
0.636 -0.404 -1.608 0.138 0.219 0.537 -0.037 -0.091
0.498 -0.254 0.139 -0.581 0.165 -0.037 0.155 -0.046
0.672 -0.429 0.220 0.165 -1.561 -0.091 -0.046 0.514
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.066 0.256 0.056 -0.001 -0.009 -0.003
0.015 0.066 0.154 0.156 0.055 -0.042 -0.002 -0.004
-0.049 0.256 0.156 0.561 0.137 -0.005 -0.050 -0.003
0.017 0.056 0.055 0.137 0.143 -0.004 -0.000 -0.043
-0.012 -0.001 -0.042 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1050.20522 1814.37434 171.47155 191.13501 -318.49269 -350.31991
Hartree 1703.21812 2199.22623 1036.21574 100.71653 -260.79703 -247.73013
E(xc) -214.43904 -213.20725 -214.37702 0.69487 0.03623 -0.39131
Local -3319.43893 -4551.43708 -1802.07750 -285.46177 578.02416 590.11514
n-local -85.83681 -84.49772 -95.18049 -1.69143 -2.84468 -1.65671
augment 13.13046 12.12188 16.52350 0.24867 0.52817 0.39983
Kinetic 848.96128 819.35396 882.91136 -5.57884 3.44148 9.58346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2555442 -3.1214959 -3.5687131 0.0630361 -0.1043536 0.0003574
in kB -0.4346633 -0.4167658 -0.4764759 0.0084162 -0.0139327 0.0000477
external PRESSURE = -0.4426350 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.992E+02 -.578E+02 -.821E+02 0.999E+02 0.585E+02 0.802E+02 -.654E+00 -.790E+00 0.186E+01 -.655E-03 0.962E-03 -.293E-03
-.502E+02 0.332E+02 0.736E+02 0.486E+02 -.349E+02 -.726E+02 0.159E+01 0.167E+01 -.105E+01 -.468E-03 0.799E-03 -.333E-03
-.120E+03 -.131E+03 0.213E+02 0.120E+03 0.132E+03 -.213E+02 -.677E+00 -.538E+00 0.350E-02 -.559E-03 0.742E-03 -.193E-03
0.704E+02 0.169E+03 -.776E+02 -.747E+02 -.174E+03 0.805E+02 0.431E+01 0.500E+01 -.287E+01 -.480E-03 0.486E-03 -.201E-03
-.468E+02 -.115E+03 0.127E+02 0.478E+02 0.119E+03 -.131E+02 -.980E+00 -.421E+01 0.474E+00 -.638E-04 -.576E-03 -.193E-03
0.112E+03 -.163E+03 -.674E+01 -.115E+03 0.169E+03 0.662E+01 0.307E+01 -.646E+01 0.122E+00 -.449E-03 0.889E-03 -.115E-03
-.181E+02 0.295E+02 0.674E+02 0.185E+02 -.324E+02 -.721E+02 -.427E+00 0.293E+01 0.470E+01 -.957E-04 0.160E-03 -.708E-04
-.466E+02 -.346E+02 0.460E+02 0.497E+02 0.366E+02 -.501E+02 -.320E+01 -.209E+01 0.420E+01 -.151E-03 0.136E-03 -.279E-04
-.193E+02 -.500E+02 -.447E+02 0.192E+02 0.531E+02 0.495E+02 0.157E+00 -.310E+01 -.478E+01 -.185E-03 0.190E-03 -.542E-04
-.231E+02 0.769E+02 -.807E+01 0.257E+02 -.820E+02 0.803E+01 -.264E+01 0.507E+01 0.512E-01 -.978E-04 0.564E-04 -.576E-04
0.188E+02 0.103E+02 -.741E+02 -.199E+02 -.898E+01 0.794E+02 0.111E+01 -.138E+01 -.531E+01 -.117E-03 0.143E-03 -.360E-04
0.636E+02 0.339E+02 0.235E+02 -.686E+02 -.344E+02 -.264E+02 0.491E+01 0.442E+00 0.284E+01 -.121E-03 0.144E-03 -.651E-04
-.597E+02 0.428E+01 0.968E+00 0.646E+02 -.545E+01 -.924E+00 -.493E+01 0.115E+01 -.373E-01 -.616E-04 -.531E-04 -.718E-04
0.796E+01 -.376E+02 0.530E+02 -.876E+01 0.401E+02 -.576E+02 0.817E+00 -.252E+01 0.460E+01 0.217E-04 -.963E-04 -.993E-05
0.664E+01 -.463E+02 -.452E+02 -.729E+01 0.495E+02 0.492E+02 0.681E+00 -.326E+01 -.409E+01 0.160E-04 -.128E-03 -.143E-03
0.766E+02 -.143E+02 0.139E+02 -.822E+02 0.138E+02 -.152E+02 0.556E+01 0.443E+00 0.128E+01 -.552E-05 0.150E-03 -.155E-04
0.107E+02 -.490E+02 -.609E+02 -.102E+02 0.515E+02 0.659E+02 -.479E+00 -.246E+01 -.505E+01 -.762E-04 0.178E-03 -.445E-04
-.647E+01 -.600E+02 0.438E+02 0.895E+01 0.633E+02 -.477E+02 -.244E+01 -.325E+01 0.390E+01 -.816E-04 0.165E-03 0.119E-04
-.156E+03 0.120E+03 0.499E+02 0.182E+03 -.128E+03 -.691E+02 -.262E+02 0.787E+01 0.193E+02 -.867E-03 0.103E-02 -.500E-03
0.122E+03 0.169E+03 -.157E+02 -.144E+03 -.205E+03 0.194E+02 0.213E+02 0.364E+02 -.369E+01 0.323E-03 0.140E-03 -.371E-03
0.138E+03 0.534E+02 -.981E+01 -.155E+03 -.815E+02 0.748E+01 0.166E+02 0.281E+02 0.232E+01 -.109E-02 0.145E-02 -.399E-03
-----------------------------------------------------------------------------------------------
-.175E+02 -.591E+02 -.187E+02 -.568E-13 0.853E-13 0.204E-13 0.175E+02 0.590E+02 0.187E+02 -.526E-02 0.697E-02 -.318E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76487 10.23095 10.71394 0.048121 -0.085535 -0.010167
6.85641 10.93329 9.36910 0.018157 0.026282 -0.018152
7.52308 12.09095 9.48823 0.019512 0.019152 -0.035965
5.01325 7.64043 11.25230 0.066231 0.026401 0.036639
24.50961 10.13612 9.67615 -0.018911 0.102439 0.035959
3.61208 11.95001 10.56338 0.017222 -0.062449 -0.000828
6.93979 10.35613 8.43738 0.010760 0.011594 0.024855
8.14071 12.49602 8.67776 -0.056531 -0.043041 0.051257
7.48781 12.68692 10.40623 0.004445 -0.015591 -0.014010
5.52311 6.66780 11.24165 0.012276 -0.000903 0.009059
4.80031 7.92503 12.29634 -0.005747 -0.028771 -0.033365
4.06640 7.55832 10.70056 -0.056355 0.018828 -0.009626
25.60314 9.88045 9.68457 -0.053461 -0.017691 0.007308
24.34396 10.67085 8.71243 0.010134 -0.017028 0.014080
24.37180 10.83170 10.53885 0.028874 -0.044515 -0.055018
2.54581 11.86085 10.31798 -0.018583 -0.016011 0.007938
3.71369 12.42661 11.55023 -0.005364 0.031407 0.024843
4.09955 12.58003 9.80324 0.037217 0.025644 -0.018770
5.87824 8.59103 10.61884 -0.020275 0.073601 -0.000947
23.81569 8.97302 9.79341 0.026082 -0.024773 -0.003282
4.16422 10.62962 10.57841 -0.063804 0.020959 -0.011808
-----------------------------------------------------------------------------------
total drift: -0.013240 -0.016488 0.001791
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7492016115 eV
energy without entropy= -111.7308526089 energy(sigma->0) = -111.74308528
d Force = 0.4359676E-04[-0.411E-03, 0.498E-03] d Energy = 0.4463020E-04-0.103E-05
d Force =-0.1891383E+00[-0.118E+00,-0.260E+00] d Ewald =-0.1891443E+00 0.602E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.3934534E-03 (-0.4134144E-01)
number of electron 54.0000053 magnetization 1.7387110
augmentation part 2.3913520 magnetization 0.1741814
free energy = -0.111748800727E+03 energy without entropy= -0.111730574088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4230789E-03 (-0.6729521E-03)
number of electron 54.0000053 magnetization 1.7392685
augmentation part 2.3907247 magnetization 0.1690173
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
0.9523
free energy = -0.111749223806E+03 energy without entropy= -0.111731606234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.8898058E-05 (-0.5293482E-04)
number of electron 54.0000054 magnetization 1.7388306
augmentation part 2.3931543 magnetization 0.1973052
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6449
1.0749 0.2150
free energy = -0.111749214908E+03 energy without entropy= -0.111727893456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8863723E-04 (-0.2059702E-04)
number of electron 54.0000054 magnetization 1.7382786
augmentation part 2.3919788 magnetization 0.1854871
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8340
1.3761 0.7555 0.3703
free energy = -0.111749126270E+03 energy without entropy= -0.111729564837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 5) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2617034E-04 (-0.4270402E-04)
number of electron 54.0000053 magnetization 1.7387455
augmentation part 2.3892483 magnetization 0.1515497
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7786
1.3965 0.9060 0.4059 0.4059
free energy = -0.111749152441E+03 energy without entropy= -0.111733808888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.8593757E-04 (-0.1288650E-04)
number of electron 54.0000054 magnetization 1.7387423
augmentation part 2.3913301 magnetization 0.1761383
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
1.8235 1.8235 0.8148 0.3871 0.3871
free energy = -0.111749066503E+03 energy without entropy= -0.111730561775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1400246E-03 (-0.1491453E-04)
number of electron 54.0000054 magnetization 1.7386266
augmentation part 2.3914366 magnetization 0.1785006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
2.6436 2.6436 1.0048 0.3939 0.3939 0.6985
free energy = -0.111749206528E+03 energy without entropy= -0.111730402478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 8) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2681618E-03 (-0.3524119E-04)
number of electron 54.0000054 magnetization 1.7387236
augmentation part 2.3910634 magnetization 0.1736240
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
2.3264 1.9132 1.9132 0.3942 0.3942 0.9415 0.6679
free energy = -0.111748938366E+03 energy without entropy= -0.111730792458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1758627E-03 (-0.9924408E-04)
number of electron 54.0000054 magnetization 1.7387131
augmentation part 2.3912716 magnetization 0.1754909
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
2.3991 1.9887 1.9887 0.3942 0.3942 0.8985 0.8104 0.6731
free energy = -0.111749114229E+03 energy without entropy= -0.111730672343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1410862E-03 (-0.1132528E-04)
number of electron 54.0000054 magnetization 1.7387152
augmentation part 2.3912550 magnetization 0.1754589
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
2.2257 2.2257 2.4116 0.3942 0.3942 0.8797 0.8797 0.6699 0.5907
free energy = -0.111749255315E+03 energy without entropy= -0.111730850831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 11) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.6888701E-05 (-0.8967705E-05)
number of electron 54.0000054 magnetization 1.7387152
augmentation part 2.3912550 magnetization 0.1754589
free energy = -0.111749248426E+03 energy without entropy= -0.111730901116E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3647 2 -59.1292 3 -59.4004 4 -60.0040 5 -59.2634
6 -60.1095 7 -42.5231 8 -42.5386 9 -42.5577 10 -42.2625
11 -42.3105 12 -42.2345 13 -42.1448 14 -41.4363 15 -41.4770
16 -42.3758 17 -42.3830 18 -42.3773 19 -81.0629 20 -79.6843
21 -81.1186
E-fermi : -4.5640 XC(G=0): -0.2804 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9393 1.00000
2 -25.4790 1.00000
3 -24.4381 1.00000
4 -19.3754 1.00000
5 -17.5560 1.00000
6 -17.1703 1.00000
7 -15.6972 1.00000
8 -14.7373 1.00000
9 -13.3745 1.00000
10 -12.2613 1.00000
11 -11.9244 1.00000
12 -11.4456 1.00000
13 -11.3565 1.00000
14 -11.1860 1.00000
15 -10.9389 1.00000
16 -10.7118 1.00000
17 -10.3944 1.00000
18 -10.3315 1.00000
19 -9.5369 1.00000
20 -9.0552 1.00000
21 -8.2195 1.00000
22 -7.8766 1.00000
23 -7.8275 1.00000
24 -7.3618 1.00000
25 -7.2736 1.00000
26 -6.4525 1.00000
27 -5.3770 1.00000
28 -4.6638 0.86957
29 -2.1185 -0.00000
30 -0.7441 -0.00000
31 -0.5860 -0.00000
32 -0.3369 -0.00000
33 -0.2311 -0.00000
34 -0.1096 -0.00000
35 -0.0945 -0.00000
36 0.1335 -0.00000
37 0.1679 -0.00000
38 0.2228 -0.00000
39 0.2585 -0.00000
40 0.2958 -0.00000
41 0.3356 -0.00000
42 0.3565 -0.00000
43 0.4285 -0.00000
44 0.4681 -0.00000
45 0.4752 -0.00000
46 0.5197 -0.00000
47 0.5630 -0.00000
48 0.5733 -0.00000
49 0.5846 -0.00000
50 0.5982 -0.00000
51 0.6191 -0.00000
52 0.6488 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8470 1.00000
2 -25.3893 1.00000
3 -23.5447 1.00000
4 -19.3326 1.00000
5 -17.5268 1.00000
6 -17.1504 1.00000
7 -15.3727 1.00000
8 -14.6655 1.00000
9 -13.2742 1.00000
10 -12.2125 1.00000
11 -11.8590 1.00000
12 -11.3844 1.00000
13 -11.3302 1.00000
14 -11.1492 1.00000
15 -10.9237 1.00000
16 -10.3428 1.00000
17 -10.2364 1.00000
18 -10.0629 1.00000
19 -9.1068 1.00000
20 -8.8658 1.00000
21 -8.0349 1.00000
22 -7.7917 1.00000
23 -7.7422 1.00000
24 -7.3109 1.00000
25 -7.1815 1.00000
26 -4.9754 1.00662
27 -4.4617 0.12381
28 -3.1699 -0.00000
29 -2.0403 -0.00000
30 -0.6370 -0.00000
31 -0.4750 -0.00000
32 -0.2764 -0.00000
33 -0.1446 -0.00000
34 -0.0547 -0.00000
35 0.0711 -0.00000
36 0.1830 -0.00000
37 0.2128 -0.00000
38 0.2660 -0.00000
39 0.2950 -0.00000
40 0.3544 -0.00000
41 0.3815 -0.00000
42 0.4026 -0.00000
43 0.4737 -0.00000
44 0.4900 -0.00000
45 0.4970 -0.00000
46 0.5428 -0.00000
47 0.5745 -0.00000
48 0.5856 -0.00000
49 0.5934 -0.00000
50 0.6347 -0.00000
51 0.6540 -0.00000
52 0.6781 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.019 -0.005
27.540 38.439 -0.002 0.015 -0.003 -0.005 0.027 -0.007
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.005 -0.007 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.159 -4.569 -1.641 -1.553 -1.685 0.642 0.498 0.668
-4.569 2.578 1.153 0.963 1.187 -0.408 -0.254 -0.427
-1.641 1.153 5.078 -0.424 -0.460 -1.613 0.138 0.220
-1.553 0.963 -0.424 2.585 -0.511 0.138 -0.581 0.164
-1.685 1.187 -0.460 -0.511 4.987 0.220 0.165 -1.558
0.642 -0.408 -1.613 0.138 0.220 0.539 -0.037 -0.091
0.498 -0.254 0.138 -0.581 0.165 -0.037 0.155 -0.046
0.668 -0.427 0.220 0.164 -1.558 -0.091 -0.046 0.513
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.066 0.256 0.056 -0.001 -0.009 -0.003
0.015 0.066 0.154 0.156 0.054 -0.043 -0.002 -0.004
-0.049 0.256 0.156 0.561 0.136 -0.005 -0.050 -0.003
0.017 0.056 0.054 0.136 0.143 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.014 -0.002 -0.001
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.001 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1051.53025 1812.78543 171.66758 190.93936 -318.79186 -349.19143
Hartree 1704.36685 2197.97709 1036.24372 100.53945 -261.13221 -246.87890
E(xc) -214.44224 -213.21845 -214.38199 0.69600 0.03372 -0.38575
Local -3321.95296 -4548.58599 -1802.26103 -285.11079 578.77165 587.96994
n-local -85.87132 -84.47475 -95.19831 -1.69444 -2.81876 -1.71538
augment 13.13594 12.11744 16.52271 0.25221 0.51492 0.42734
Kinetic 848.99289 819.42319 882.91495 -5.56886 3.34585 9.76136
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2964396 -3.0318789 -3.5482352 0.0529323 -0.0766909 -0.0128253
in kB -0.4401234 -0.4048006 -0.4737418 0.0070672 -0.0102394 -0.0017124
external PRESSURE = -0.4395553 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.988E+02 -.581E+02 -.820E+02 0.996E+02 0.588E+02 0.802E+02 -.688E+00 -.732E+00 0.185E+01 0.139E-02 -.237E-02 -.116E-02
-.498E+02 0.330E+02 0.737E+02 0.482E+02 -.346E+02 -.726E+02 0.159E+01 0.166E+01 -.104E+01 0.247E-02 -.238E-03 -.179E-02
-.120E+03 -.131E+03 0.211E+02 0.121E+03 0.132E+03 -.211E+02 -.681E+00 -.540E+00 0.755E-02 0.565E-02 -.270E-02 0.581E-03
0.701E+02 0.169E+03 -.777E+02 -.743E+02 -.174E+03 0.806E+02 0.428E+01 0.501E+01 -.289E+01 0.599E-03 -.218E-02 0.126E-02
-.467E+02 -.114E+03 0.128E+02 0.477E+02 0.119E+03 -.133E+02 -.977E+00 -.422E+01 0.497E+00 -.288E-03 -.250E-02 0.221E-02
0.112E+03 -.163E+03 -.664E+01 -.115E+03 0.169E+03 0.651E+01 0.308E+01 -.645E+01 0.127E+00 -.378E-02 -.389E-03 -.228E-02
-.180E+02 0.295E+02 0.675E+02 0.184E+02 -.324E+02 -.721E+02 -.421E+00 0.293E+01 0.470E+01 0.210E-03 -.875E-04 -.191E-03
-.467E+02 -.345E+02 0.460E+02 0.499E+02 0.366E+02 -.501E+02 -.321E+01 -.208E+01 0.420E+01 0.678E-03 -.505E-03 0.290E-03
-.195E+02 -.499E+02 -.448E+02 0.193E+02 0.530E+02 0.496E+02 0.145E+00 -.310E+01 -.478E+01 0.105E-02 -.375E-03 0.450E-06
-.234E+02 0.768E+02 -.853E+01 0.261E+02 -.819E+02 0.852E+01 -.266E+01 0.506E+01 0.135E-01 -.430E-04 -.816E-04 0.623E-04
0.192E+02 0.102E+02 -.740E+02 -.203E+02 -.878E+01 0.793E+02 0.115E+01 -.140E+01 -.531E+01 0.197E-03 -.587E-03 0.765E-04
0.634E+02 0.343E+02 0.237E+02 -.683E+02 -.348E+02 -.266E+02 0.489E+01 0.485E+00 0.286E+01 -.561E-04 -.260E-03 0.140E-03
-.597E+02 0.432E+01 0.872E+00 0.646E+02 -.549E+01 -.819E+00 -.493E+01 0.116E+01 -.479E-01 -.629E-03 -.357E-04 0.416E-03
0.796E+01 -.377E+02 0.530E+02 -.877E+01 0.402E+02 -.576E+02 0.819E+00 -.252E+01 0.460E+01 -.324E-04 -.235E-03 0.583E-03
0.662E+01 -.462E+02 -.453E+02 -.728E+01 0.495E+02 0.493E+02 0.679E+00 -.326E+01 -.411E+01 0.143E-03 -.499E-03 -.177E-03
0.767E+02 -.142E+02 0.136E+02 -.822E+02 0.138E+02 -.148E+02 0.556E+01 0.447E+00 0.125E+01 -.148E-03 -.253E-04 -.250E-03
0.104E+02 -.491E+02 -.607E+02 -.994E+01 0.516E+02 0.658E+02 -.502E+00 -.248E+01 -.503E+01 -.670E-03 0.144E-03 0.805E-04
-.627E+01 -.599E+02 0.440E+02 0.872E+01 0.631E+02 -.479E+02 -.242E+01 -.324E+01 0.391E+01 -.506E-03 0.324E-04 -.339E-03
-.156E+03 0.120E+03 0.500E+02 0.182E+03 -.128E+03 -.693E+02 -.261E+02 0.786E+01 0.193E+02 -.120E-02 -.132E-02 -.187E-02
0.122E+03 0.169E+03 -.156E+02 -.144E+03 -.205E+03 0.193E+02 0.213E+02 0.364E+02 -.370E+01 0.193E-02 -.116E-02 0.197E-02
0.138E+03 0.536E+02 -.963E+01 -.155E+03 -.817E+02 0.730E+01 0.166E+02 0.281E+02 0.234E+01 -.941E-02 0.208E-03 -.620E-02
-----------------------------------------------------------------------------------------------
-.174E+02 -.591E+02 -.187E+02 0.284E-13 0.284E-13 0.355E-14 0.174E+02 0.591E+02 0.187E+02 -.245E-02 -.152E-01 -.658E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76251 10.23171 10.71307 0.037751 -0.049320 -0.012443
6.85551 10.93368 9.36885 0.008633 0.013137 -0.012277
7.52613 12.08856 9.48954 0.011513 0.017486 -0.022921
5.01419 7.64098 11.25307 0.050644 0.024432 0.013790
24.51107 10.13726 9.67655 -0.014908 0.072052 0.011769
3.60883 11.94983 10.56117 0.017702 -0.033091 0.000004
6.93744 10.35756 8.43650 0.008613 0.009296 0.020704
8.14444 12.49218 8.67987 -0.041897 -0.032844 0.034097
7.49312 12.68307 10.40822 0.003209 -0.009286 -0.007260
5.52907 6.67125 11.24971 0.017516 -0.007706 0.008680
4.79404 7.92901 12.29420 -0.003441 -0.019675 -0.021654
4.07007 7.55054 10.69718 -0.045062 0.021355 -0.005966
25.60460 9.88071 9.68711 -0.059586 -0.013806 0.005227
24.34531 10.67284 8.71331 0.011605 -0.017825 0.018108
24.37379 10.83138 10.53946 0.023480 -0.032060 -0.036999
2.54131 11.85991 10.32137 -0.018874 -0.014666 0.007386
3.71502 12.42970 11.54634 -0.006267 0.026502 0.017424
4.09238 12.57865 9.79694 0.031592 0.019575 -0.011452
5.87663 8.59303 10.61805 -0.024263 0.040659 0.005032
23.81682 8.97376 9.79402 0.030658 -0.010365 -0.002255
4.16124 10.63049 10.57644 -0.038618 -0.003848 -0.008994
-----------------------------------------------------------------------------------
total drift: -0.011125 -0.020155 0.004089
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7492484261 eV
energy without entropy= -111.7309011156 energy(sigma->0) = -111.74313266
d Force = 0.8599035E-04[-0.136E-04, 0.186E-03] d Energy = 0.4681465E-04 0.392E-04
d Force = 0.6787666E-01[ 0.824E-01, 0.533E-01] d Ewald = 0.6787667E-01-0.927E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1781781E-03 (-0.2111973E-01)
number of electron 54.0000057 magnetization 1.7388270
augmentation part 2.3908644 magnetization 0.1741053
free energy = -0.111749433493E+03 energy without entropy= -0.111731116220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2174221E-03 (-0.3226246E-03)
number of electron 54.0000057 magnetization 1.7384001
augmentation part 2.3919604 magnetization 0.1816295
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
0.6681
free energy = -0.111749650915E+03 energy without entropy= -0.111730314154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.4113478E-04 (-0.3531656E-04)
number of electron 54.0000057 magnetization 1.7386371
augmentation part 2.3903480 magnetization 0.1653342
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
1.1164 0.3006
free energy = -0.111749609780E+03 energy without entropy= -0.111732699683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2382784E-04 (-0.1894864E-04)
number of electron 54.0000057 magnetization 1.7390208
augmentation part 2.3905181 magnetization 0.1660553
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
1.0023 0.5784 0.5784
free energy = -0.111749633608E+03 energy without entropy= -0.111732291091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3708596E-04 (-0.1592743E-04)
number of electron 54.0000057 magnetization 1.7387197
augmentation part 2.3923690 magnetization 0.1882459
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
0.9728 0.9728 0.4154 0.4154
free energy = -0.111749596522E+03 energy without entropy= -0.111729530379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2210381E-04 (-0.6213322E-05)
number of electron 54.0000057 magnetization 1.7387462
augmentation part 2.3909568 magnetization 0.1716686
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
2.1891 2.1891 0.8039 0.3765 0.3765
free energy = -0.111749574418E+03 energy without entropy= -0.111731559825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3325153E-04 (-0.2943541E-04)
number of electron 54.0000057 magnetization 1.7389698
augmentation part 2.3907798 magnetization 0.1686032
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
2.6388 2.6388 1.0071 0.7069 0.3813 0.3813
free energy = -0.111749541167E+03 energy without entropy= -0.111731952404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 8) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1823253E-03 (-0.2717563E-04)
number of electron 54.0000057 magnetization 1.7388425
augmentation part 2.3913669 magnetization 0.1762557
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
2.2932 2.0041 2.0041 0.9067 0.6766 0.3811 0.3811
free energy = -0.111749358841E+03 energy without entropy= -0.111730754190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1405765E-03 (-0.9122478E-04)
number of electron 54.0000057 magnetization 1.7388413
augmentation part 2.3912385 magnetization 0.1755818
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
2.0340 2.0340 2.3682 0.3811 0.3811 0.8841 0.8841 0.6737
free energy = -0.111749499418E+03 energy without entropy= -0.111731028592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 10) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1382876E-03 (-0.1054323E-04)
number of electron 54.0000057 magnetization 1.7388368
augmentation part 2.3912349 magnetization 0.1751816
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
2.2616 2.2616 2.3937 0.3812 0.3812 0.8691 0.8691 0.6796 0.5938
free energy = -0.111749637706E+03 energy without entropy= -0.111731198947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8872183E-05 (-0.8611210E-05)
number of electron 54.0000057 magnetization 1.7388368
augmentation part 2.3912349 magnetization 0.1751816
free energy = -0.111749628833E+03 energy without entropy= -0.111731180257E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3642 2 -59.1303 3 -59.4019 4 -60.0052 5 -59.2612
6 -60.1091 7 -42.5254 8 -42.5431 9 -42.5570 10 -42.2608
11 -42.3099 12 -42.2278 13 -42.1487 14 -41.4536 15 -41.4684
16 -42.3727 17 -42.3792 18 -42.3753 19 -81.0643 20 -79.6844
21 -81.1163
E-fermi : -4.5629 XC(G=0): -0.2812 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9391 1.00000
2 -25.4794 1.00000
3 -24.4379 1.00000
4 -19.3754 1.00000
5 -17.5535 1.00000
6 -17.1681 1.00000
7 -15.7007 1.00000
8 -14.7393 1.00000
9 -13.3740 1.00000
10 -12.2612 1.00000
11 -11.9251 1.00000
12 -11.4437 1.00000
13 -11.3560 1.00000
14 -11.1849 1.00000
15 -10.9366 1.00000
16 -10.7132 1.00000
17 -10.3955 1.00000
18 -10.3354 1.00000
19 -9.5364 1.00000
20 -9.0561 1.00000
21 -8.2190 1.00000
22 -7.8749 1.00000
23 -7.8279 1.00000
24 -7.3621 1.00000
25 -7.2719 1.00000
26 -6.4524 1.00000
27 -5.3780 1.00000
28 -4.6627 0.86954
29 -2.1209 -0.00000
30 -0.7450 -0.00000
31 -0.5864 -0.00000
32 -0.3342 -0.00000
33 -0.2275 -0.00000
34 -0.1033 -0.00000
35 -0.0953 -0.00000
36 0.1313 -0.00000
37 0.1640 -0.00000
38 0.2210 -0.00000
39 0.2664 -0.00000
40 0.3021 -0.00000
41 0.3369 -0.00000
42 0.3549 -0.00000
43 0.4249 -0.00000
44 0.4733 -0.00000
45 0.4821 -0.00000
46 0.5355 -0.00000
47 0.5651 -0.00000
48 0.5770 -0.00000
49 0.5793 -0.00000
50 0.6040 -0.00000
51 0.6264 -0.00000
52 0.6551 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8470 1.00000
2 -25.3896 1.00000
3 -23.5442 1.00000
4 -19.3324 1.00000
5 -17.5243 1.00000
6 -17.1481 1.00000
7 -15.3759 1.00000
8 -14.6674 1.00000
9 -13.2736 1.00000
10 -12.2124 1.00000
11 -11.8597 1.00000
12 -11.3828 1.00000
13 -11.3293 1.00000
14 -11.1482 1.00000
15 -10.9213 1.00000
16 -10.3439 1.00000
17 -10.2404 1.00000
18 -10.0643 1.00000
19 -9.1062 1.00000
20 -8.8668 1.00000
21 -8.0342 1.00000
22 -7.7904 1.00000
23 -7.7421 1.00000
24 -7.3109 1.00000
25 -7.1798 1.00000
26 -4.9759 1.00643
27 -4.4607 0.12403
28 -3.1690 -0.00000
29 -2.0421 -0.00000
30 -0.6277 -0.00000
31 -0.4740 -0.00000
32 -0.2753 -0.00000
33 -0.1423 -0.00000
34 -0.0564 -0.00000
35 0.0680 -0.00000
36 0.1720 -0.00000
37 0.2156 -0.00000
38 0.2696 -0.00000
39 0.2890 -0.00000
40 0.3504 -0.00000
41 0.3874 -0.00000
42 0.4091 -0.00000
43 0.4702 -0.00000
44 0.4852 -0.00000
45 0.4909 -0.00000
46 0.5377 -0.00000
47 0.5757 -0.00000
48 0.5863 -0.00000
49 0.5928 -0.00000
50 0.6216 -0.00000
51 0.6357 -0.00000
52 0.6778 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.019 -0.005
27.540 38.439 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.005 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.157 -4.568 -1.642 -1.552 -1.683 0.643 0.498 0.668
-4.568 2.577 1.154 0.962 1.186 -0.408 -0.254 -0.426
-1.642 1.154 5.080 -0.425 -0.457 -1.614 0.139 0.219
-1.552 0.962 -0.425 2.586 -0.512 0.138 -0.581 0.165
-1.683 1.186 -0.457 -0.512 4.982 0.219 0.165 -1.556
0.643 -0.408 -1.614 0.138 0.219 0.539 -0.037 -0.091
0.498 -0.254 0.139 -0.581 0.165 -0.037 0.155 -0.046
0.668 -0.426 0.219 0.165 -1.556 -0.091 -0.046 0.512
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.066 0.256 0.056 -0.001 -0.009 -0.003
0.015 0.066 0.154 0.156 0.055 -0.043 -0.002 -0.004
-0.049 0.256 0.156 0.561 0.136 -0.005 -0.050 -0.003
0.017 0.056 0.055 0.136 0.143 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1050.09333 1814.47844 171.63663 191.03561 -318.68195 -350.09271
Hartree 1703.47333 2199.06130 1036.27383 100.66140 -260.90997 -247.53372
E(xc) -214.44453 -213.21436 -214.38277 0.69431 0.03624 -0.39138
Local -3319.65501 -4551.33077 -1802.25506 -285.32345 578.30300 589.69857
n-local -85.86937 -84.48657 -95.20079 -1.67579 -2.85563 -1.64540
augment 13.13370 12.12075 16.52362 0.24769 0.53163 0.39511
Kinetic 849.01482 819.38485 882.93790 -5.58844 3.49413 9.53439
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3095834 -3.0422175 -3.5224936 0.0513289 -0.0825582 -0.0351517
in kB -0.4418783 -0.4061810 -0.4703050 0.0068532 -0.0110227 -0.0046933
external PRESSURE = -0.4394547 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.990E+02 -.580E+02 -.820E+02 0.997E+02 0.587E+02 0.801E+02 -.696E+00 -.727E+00 0.185E+01 -.343E-03 0.514E-03 0.181E-03
-.500E+02 0.331E+02 0.736E+02 0.485E+02 -.348E+02 -.726E+02 0.159E+01 0.167E+01 -.104E+01 -.488E-03 0.755E-04 -.242E-03
-.120E+03 -.131E+03 0.212E+02 0.120E+03 0.132E+03 -.212E+02 -.688E+00 -.546E+00 0.131E-01 -.318E-02 0.249E-02 -.175E-02
0.703E+02 0.169E+03 -.776E+02 -.746E+02 -.174E+03 0.805E+02 0.429E+01 0.501E+01 -.289E+01 -.242E-03 0.129E-03 -.961E-04
-.466E+02 -.114E+03 0.127E+02 0.476E+02 0.119E+03 -.132E+02 -.970E+00 -.423E+01 0.470E+00 -.151E-02 0.323E-03 -.754E-03
0.112E+03 -.163E+03 -.672E+01 -.115E+03 0.169E+03 0.660E+01 0.307E+01 -.645E+01 0.124E+00 0.234E-02 0.231E-03 0.147E-02
-.181E+02 0.295E+02 0.674E+02 0.185E+02 -.324E+02 -.721E+02 -.426E+00 0.293E+01 0.470E+01 0.384E-04 -.372E-04 -.350E-04
-.467E+02 -.346E+02 0.460E+02 0.498E+02 0.366E+02 -.502E+02 -.321E+01 -.209E+01 0.421E+01 -.422E-03 0.357E-03 -.267E-03
-.194E+02 -.500E+02 -.448E+02 0.192E+02 0.531E+02 0.495E+02 0.154E+00 -.310E+01 -.478E+01 -.488E-03 0.410E-03 -.204E-03
-.231E+02 0.769E+02 -.818E+01 0.258E+02 -.820E+02 0.815E+01 -.264E+01 0.506E+01 0.415E-01 0.152E-03 -.187E-03 0.696E-04
0.189E+02 0.103E+02 -.741E+02 -.200E+02 -.895E+01 0.794E+02 0.113E+01 -.139E+01 -.532E+01 -.128E-03 0.106E-03 0.873E-04
0.635E+02 0.340E+02 0.235E+02 -.685E+02 -.345E+02 -.264E+02 0.489E+01 0.451E+00 0.284E+01 -.571E-04 -.121E-03 -.107E-03
-.597E+02 0.432E+01 0.944E+00 0.646E+02 -.550E+01 -.900E+00 -.493E+01 0.116E+01 -.403E-01 -.441E-03 0.232E-04 -.220E-03
0.796E+01 -.376E+02 0.531E+02 -.877E+01 0.401E+02 -.577E+02 0.818E+00 -.252E+01 0.461E+01 -.834E-04 -.261E-03 0.262E-03
0.663E+01 -.463E+02 -.453E+02 -.729E+01 0.495E+02 0.494E+02 0.681E+00 -.326E+01 -.411E+01 -.217E-03 -.237E-03 -.413E-03
0.766E+02 -.143E+02 0.138E+02 -.822E+02 0.138E+02 -.151E+02 0.555E+01 0.443E+00 0.127E+01 -.258E-03 -.613E-04 0.107E-03
0.106E+02 -.490E+02 -.608E+02 -.102E+02 0.515E+02 0.659E+02 -.483E+00 -.247E+01 -.504E+01 0.395E-03 0.348E-04 0.152E-03
-.641E+01 -.599E+02 0.438E+02 0.887E+01 0.632E+02 -.477E+02 -.243E+01 -.325E+01 0.389E+01 0.416E-03 0.139E-03 -.291E-04
-.156E+03 0.120E+03 0.499E+02 0.182E+03 -.128E+03 -.692E+02 -.262E+02 0.787E+01 0.193E+02 0.145E-02 -.795E-04 0.553E-03
0.122E+03 0.169E+03 -.156E+02 -.143E+03 -.205E+03 0.193E+02 0.212E+02 0.364E+02 -.368E+01 0.379E-03 0.245E-02 -.166E-02
0.138E+03 0.535E+02 -.976E+01 -.155E+03 -.816E+02 0.742E+01 0.166E+02 0.281E+02 0.232E+01 0.460E-02 -.114E-02 0.357E-02
-----------------------------------------------------------------------------------------------
-.174E+02 -.591E+02 -.187E+02 0.114E-12 -.284E-12 -.266E-13 0.174E+02 0.591E+02 0.187E+02 0.191E-02 0.515E-02 0.679E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76466 10.23063 10.71359 0.024151 -0.041714 -0.010047
6.85627 10.93352 9.36891 0.015384 0.025214 -0.009318
7.52398 12.09052 9.48833 -0.001123 0.003854 -0.010498
5.01401 7.64082 11.25264 0.030278 0.012196 0.008031
24.50982 10.13716 9.67638 -0.016361 0.055999 0.028838
3.61143 11.94962 10.56282 0.008687 -0.033263 -0.001449
6.93928 10.35659 8.43737 0.011128 0.007293 0.015650
8.14123 12.49470 8.67865 -0.035759 -0.028680 0.025390
7.48920 12.68584 10.40666 0.004894 -0.012941 -0.012567
5.52482 6.66860 11.24380 0.013832 0.002518 0.007475
4.79867 7.92584 12.29557 -0.004060 -0.021378 -0.019653
4.06687 7.55655 10.69964 -0.028055 0.019901 0.004672
25.60289 9.88037 9.68528 -0.047170 -0.015602 0.003292
24.34443 10.67117 8.71284 0.008027 -0.010327 0.004340
24.37255 10.83129 10.53862 0.020221 -0.020426 -0.030960
2.54446 11.86045 10.31892 -0.008747 -0.013253 0.008812
3.71396 12.42767 11.54942 -0.005534 0.023619 0.013671
4.09805 12.57988 9.80152 0.029314 0.015714 -0.008742
5.87757 8.59196 10.61869 -0.014443 0.042299 -0.002125
23.81630 8.97310 9.79354 0.028249 -0.011249 -0.005886
4.16306 10.62980 10.57782 -0.032912 0.000228 -0.008930
-----------------------------------------------------------------------------------
total drift: -0.012921 -0.016761 0.001845
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7496288334 eV
energy without entropy= -111.7311802565 energy(sigma->0) = -111.74347931
d Force = 0.3750839E-03[ 0.327E-03, 0.423E-03] d Energy = 0.3804073E-03-0.532E-05
d Force =-0.2251398E+00[-0.217E+00,-0.233E+00] d Ewald =-0.2251377E+00-0.213E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000380 1 .order -0.000375 -0.000423 -0.000327
(g-gl).g = 0.184E-02 g.g = 0.192E-02 gl.gl = 0.167E-02
g(Force) = 0.192E-02 g(Stress)= 0.000E+00 ortho = 0.427E-04
gamma = 1.10263
trial = 0.21482
opt step = 0.85928 (harmonic = 0.94840) maximal distance =0.02405163
next E = -111.750182 (d E = -0.00093)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1403901E-02 (-0.1900621E+00)
number of electron 54.0000064 magnetization 1.7392016
augmentation part 2.3899026 magnetization 0.1711347
free energy = -0.111748233804E+03 energy without entropy= -0.111730057064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1761562E-02 (-0.2930295E-02)
number of electron 54.0000064 magnetization 1.7379137
augmentation part 2.3934821 magnetization 0.1944129
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
0.6709
free energy = -0.111749995367E+03 energy without entropy= -0.111728728732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3729933E-03 (-0.2955008E-03)
number of electron 54.0000064 magnetization 1.7386618
augmentation part 2.3884375 magnetization 0.1443641
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7262
1.1530 0.2994
free energy = -0.111749622373E+03 energy without entropy= -0.111735873909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1685126E-03 (-0.1551648E-03)
number of electron 54.0000064 magnetization 1.7400948
augmentation part 2.3888732 magnetization 0.1464160
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7748
1.1440 0.5902 0.5902
free energy = -0.111749790886E+03 energy without entropy= -0.111734675862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1638822E-03 (-0.1759010E-03)
number of electron 54.0000064 magnetization 1.7388613
augmentation part 2.3958280 magnetization 0.2298923
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7806
1.1579 1.1579 0.4033 0.4033
free energy = -0.111749627004E+03 energy without entropy= -0.111724558340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5550467E-03 (-0.8788559E-04)
number of electron 54.0000064 magnetization 1.7389885
augmentation part 2.3899290 magnetization 0.1597875
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2067
2.2487 2.2487 0.7932 0.3714 0.3714
free energy = -0.111749071957E+03 energy without entropy= -0.111732306709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 7) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2364879E-04 (-0.2204678E-03)
number of electron 54.0000064 magnetization 1.7396369
augmentation part 2.3895864 magnetization 0.1521585
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
2.5797 2.5797 0.9662 0.7083 0.3757 0.3757
free energy = -0.111749095606E+03 energy without entropy= -0.111733484833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 8) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1986166E-03 (-0.1023819E-03)
number of electron 54.0000064 magnetization 1.7393652
augmentation part 2.3915364 magnetization 0.1781755
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
2.2587 1.8695 1.8695 0.9181 0.6863 0.3753 0.3753
free energy = -0.111748896989E+03 energy without entropy= -0.111729866259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5697833E-03 (-0.4108232E-03)
number of electron 54.0000064 magnetization 1.7392986
augmentation part 2.3912635 magnetization 0.1769923
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
2.0116 2.0116 2.3590 0.3754 0.3754 0.8930 0.8930 0.6739
free energy = -0.111749466773E+03 energy without entropy= -0.111730642801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 10) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4292546E-03 (-0.8418229E-04)
number of electron 54.0000064 magnetization 1.7393133
augmentation part 2.3910848 magnetization 0.1737222
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.2910 2.2910 2.3910 0.3755 0.3755 0.9056 0.9056 0.7014 0.6232
free energy = -0.111749896027E+03 energy without entropy= -0.111731455545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 11) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5462040E-04 (-0.7367757E-04)
number of electron 54.0000064 magnetization 1.7393595
augmentation part 2.3911751 magnetization 0.1742354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
2.4642 2.4642 2.4424 1.1384 1.1384 0.3755 0.3755 0.7171 0.7171 0.6520
free energy = -0.111749841407E+03 energy without entropy= -0.111731313641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2381765E-03 (-0.1504300E-04)
number of electron 54.0000064 magnetization 1.7393985
augmentation part 2.3912125 magnetization 0.1753704
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
2.4813 2.4813 2.4788 1.3291 1.3291 0.3755 0.3755 0.8248 0.8248 0.6802
0.6063
free energy = -0.111750079583E+03 energy without entropy= -0.111731442975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 13) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1004999E-03 (-0.1080913E-05)
number of electron 54.0000064 magnetization 1.7394395
augmentation part 2.3912259 magnetization 0.1757736
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
2.4819 2.4819 2.4995 1.5265 1.5265 0.3755 0.3755 0.9843 0.9843 0.6888
0.6888 0.6230
free energy = -0.111750180083E+03 energy without entropy= -0.111731506567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2997048E-04 (-0.2948777E-06)
number of electron 54.0000064 magnetization 1.7394649
augmentation part 2.3912207 magnetization 0.1755910
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
2.4803 2.4803 2.5384 1.8376 1.4228 0.3755 0.3755 1.0890 1.0890 0.7899
0.6878 0.6878 0.6128
free energy = -0.111750210054E+03 energy without entropy= -0.111731557648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1160338E-04 (-0.4885622E-07)
number of electron 54.0000064 magnetization 1.7394889
augmentation part 2.3911986 magnetization 0.1753296
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
2.4800 2.4800 2.5775 2.0565 1.5438 0.3755 0.3755 1.1266 0.9483 0.9483
0.6838 0.6838 0.6351 0.6351
free energy = -0.111750221657E+03 energy without entropy= -0.111731605936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 16) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6282790E-05 (-0.3137654E-07)
number of electron 54.0000064 magnetization 1.7394889
augmentation part 2.3911986 magnetization 0.1753296
free energy = -0.111750227940E+03 energy without entropy= -0.111731619709E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3648 2 -59.1337 3 -59.4059 4 -60.0073 5 -59.2575
6 -60.1085 7 -42.5322 8 -42.5569 9 -42.5548 10 -42.2510
11 -42.3043 12 -42.2041 13 -42.1570 14 -41.4871 15 -41.4663
16 -42.3617 17 -42.3717 18 -42.3705 19 -81.0681 20 -79.6833
21 -81.1110
E-fermi : -4.5601 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 -25.9394 1.00000
2 -25.4806 1.00000
3 -24.4369 1.00000
4 -19.3746 1.00000
5 -17.5455 1.00000
6 -17.1597 1.00000
7 -15.7118 1.00000
8 -14.7450 1.00000
9 -13.3724 1.00000
10 -12.2602 1.00000
11 -11.9270 1.00000
12 -11.4386 1.00000
13 -11.3540 1.00000
14 -11.1811 1.00000
15 -10.9281 1.00000
16 -10.7169 1.00000
17 -10.3983 1.00000
18 -10.3491 1.00000
19 -9.5351 1.00000
20 -9.0592 1.00000
21 -8.2173 1.00000
22 -7.8694 1.00000
23 -7.8290 1.00000
24 -7.3622 1.00000
25 -7.2674 1.00000
26 -6.4511 1.00000
27 -5.3810 1.00000
28 -4.6601 0.86994
29 -2.1286 -0.00000
30 -0.7449 -0.00000
31 -0.5823 -0.00000
32 -0.3316 -0.00000
33 -0.2265 -0.00000
34 -0.1017 -0.00000
35 -0.0913 -0.00000
36 0.1370 -0.00000
37 0.1692 -0.00000
38 0.2385 -0.00000
39 0.2799 -0.00000
40 0.3139 -0.00000
41 0.3517 -0.00000
42 0.3604 -0.00000
43 0.4255 -0.00000
44 0.4755 -0.00000
45 0.4949 -0.00000
46 0.5423 -0.00000
47 0.5710 -0.00000
48 0.5835 -0.00000
49 0.6082 -0.00000
50 0.6247 -0.00000
51 0.6340 -0.00000
52 0.6763 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8476 1.00000
2 -25.3903 1.00000
3 -23.5429 1.00000
4 -19.3314 1.00000
5 -17.5162 1.00000
6 -17.1397 1.00000
7 -15.3864 1.00000
8 -14.6731 1.00000
9 -13.2720 1.00000
10 -12.2114 1.00000
11 -11.8619 1.00000
12 -11.3786 1.00000
13 -11.3260 1.00000
14 -11.1445 1.00000
15 -10.9127 1.00000
16 -10.3466 1.00000
17 -10.2542 1.00000
18 -10.0686 1.00000
19 -9.1046 1.00000
20 -8.8704 1.00000
21 -8.0319 1.00000
22 -7.7862 1.00000
23 -7.7419 1.00000
24 -7.3106 1.00000
25 -7.1751 1.00000
26 -4.9776 1.00597
27 -4.4580 0.12409
28 -3.1677 -0.00000
29 -2.0482 -0.00000
30 -0.6305 -0.00000
31 -0.4686 -0.00000
32 -0.2760 -0.00000
33 -0.1396 -0.00000
34 -0.0543 -0.00000
35 0.0691 -0.00000
36 0.1759 -0.00000
37 0.2130 -0.00000
38 0.2549 -0.00000
39 0.2874 -0.00000
40 0.3435 -0.00000
41 0.3862 -0.00000
42 0.4087 -0.00000
43 0.4610 -0.00000
44 0.4762 -0.00000
45 0.4880 -0.00000
46 0.5312 -0.00000
47 0.5630 -0.00000
48 0.5826 -0.00000
49 0.5841 -0.00000
50 0.6132 -0.00000
51 0.6335 -0.00000
52 0.6734 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.010 -0.002 -0.003 0.019 -0.004
27.540 38.439 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.151 -4.564 -1.646 -1.549 -1.678 0.645 0.497 0.665
-4.564 2.575 1.156 0.960 1.183 -0.409 -0.253 -0.425
-1.646 1.156 5.086 -0.426 -0.448 -1.616 0.139 0.216
-1.549 0.960 -0.426 2.588 -0.516 0.138 -0.582 0.167
-1.678 1.183 -0.448 -0.516 4.967 0.216 0.167 -1.551
0.645 -0.409 -1.616 0.138 0.216 0.540 -0.037 -0.089
0.497 -0.253 0.139 -0.582 0.167 -0.037 0.155 -0.047
0.665 -0.425 0.216 0.167 -1.551 -0.089 -0.047 0.510
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.066 0.256 0.057 -0.001 -0.009 -0.003
0.015 0.066 0.154 0.155 0.055 -0.043 -0.002 -0.004
-0.049 0.256 0.155 0.561 0.137 -0.005 -0.050 -0.003
0.017 0.057 0.055 0.137 0.143 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1045.76466 1819.48635 171.53390 191.29946 -318.34338 -352.77384
Hartree 1700.76423 2202.26008 1036.37138 101.01424 -260.41217 -249.27384
E(xc) -214.44728 -213.19976 -214.38222 0.68943 0.03972 -0.40152
Local -3312.75628 -4559.42249 -1802.24442 -285.93533 577.27682 594.29453
n-local -85.86498 -84.48450 -95.18623 -1.62678 -2.90114 -1.53539
augment 13.13038 12.12464 16.52349 0.23650 0.55364 0.34704
Kinetic 849.09321 819.19126 882.96880 -5.62513 3.67326 9.24178
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3719105 -3.1002638 -3.4711372 0.0524027 -0.1132313 -0.1012320
in kB -0.4501999 -0.4139310 -0.4634481 0.0069965 -0.0151181 -0.0135160
external PRESSURE = -0.4425263 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.995E+02 -.578E+02 -.819E+02 0.100E+03 0.585E+02 0.801E+02 -.709E+00 -.725E+00 0.185E+01 0.716E-04 0.250E-03 -.337E-03
-.508E+02 0.335E+02 0.734E+02 0.493E+02 -.351E+02 -.723E+02 0.158E+01 0.168E+01 -.104E+01 0.194E-03 0.243E-03 -.445E-03
-.119E+03 -.132E+03 0.217E+02 0.120E+03 0.132E+03 -.217E+02 -.705E+00 -.569E+00 0.364E-01 0.323E-04 0.351E-03 -.280E-03
0.709E+02 0.169E+03 -.773E+02 -.752E+02 -.174E+03 0.802E+02 0.430E+01 0.499E+01 -.290E+01 0.267E-04 -.963E-04 -.149E-03
-.462E+02 -.115E+03 0.123E+02 0.472E+02 0.119E+03 -.127E+02 -.952E+00 -.427E+01 0.399E+00 -.333E-03 -.482E-03 -.317E-03
0.112E+03 -.163E+03 -.697E+01 -.115E+03 0.169E+03 0.684E+01 0.304E+01 -.645E+01 0.118E+00 0.345E-04 0.396E-03 -.122E-03
-.183E+02 0.297E+02 0.673E+02 0.188E+02 -.326E+02 -.720E+02 -.441E+00 0.295E+01 0.470E+01 0.503E-04 0.235E-04 -.672E-04
-.465E+02 -.348E+02 0.461E+02 0.497E+02 0.368E+02 -.504E+02 -.321E+01 -.211E+01 0.423E+01 -.291E-04 0.620E-04 -.483E-04
-.190E+02 -.502E+02 -.446E+02 0.189E+02 0.533E+02 0.493E+02 0.182E+00 -.311E+01 -.476E+01 -.280E-04 0.104E-03 -.801E-04
-.223E+02 0.772E+02 -.716E+01 0.249E+02 -.822E+02 0.704E+01 -.256E+01 0.508E+01 0.125E+00 0.201E-04 -.832E-05 -.523E-04
0.181E+02 0.108E+02 -.743E+02 -.192E+02 -.944E+01 0.796E+02 0.105E+01 -.134E+01 -.534E+01 0.126E-04 -.303E-05 -.248E-04
0.640E+02 0.331E+02 0.229E+02 -.689E+02 -.335E+02 -.257E+02 0.490E+01 0.351E+00 0.277E+01 0.272E-04 0.263E-05 -.448E-04
-.598E+02 0.433E+01 0.117E+01 0.648E+02 -.552E+01 -.114E+01 -.495E+01 0.117E+01 -.156E-01 -.204E-03 0.299E-05 -.819E-04
0.793E+01 -.375E+02 0.533E+02 -.876E+01 0.401E+02 -.580E+02 0.814E+00 -.251E+01 0.464E+01 -.317E-04 -.658E-04 0.772E-05
0.665E+01 -.464E+02 -.453E+02 -.732E+01 0.496E+02 0.494E+02 0.685E+00 -.328E+01 -.413E+01 -.465E-04 -.897E-04 -.153E-03
0.764E+02 -.144E+02 0.145E+02 -.819E+02 0.140E+02 -.158E+02 0.553E+01 0.431E+00 0.133E+01 0.332E-04 0.498E-04 -.143E-04
0.112E+02 -.486E+02 -.610E+02 -.108E+02 0.511E+02 0.661E+02 -.425E+00 -.243E+01 -.505E+01 0.343E-04 0.949E-04 -.858E-05
-.684E+01 -.602E+02 0.432E+02 0.933E+01 0.635E+02 -.470E+02 -.248E+01 -.327E+01 0.384E+01 0.643E-04 0.885E-04 -.155E-04
-.157E+03 0.120E+03 0.498E+02 0.183E+03 -.128E+03 -.690E+02 -.262E+02 0.790E+01 0.192E+02 0.130E-03 -.690E-04 -.599E-03
0.122E+03 0.169E+03 -.156E+02 -.143E+03 -.205E+03 0.193E+02 0.211E+02 0.364E+02 -.363E+01 0.187E-03 0.687E-03 -.431E-03
0.138E+03 0.534E+02 -.101E+02 -.155E+03 -.815E+02 0.780E+01 0.166E+02 0.281E+02 0.229E+01 -.230E-03 0.405E-03 -.470E-03
-----------------------------------------------------------------------------------------------
-.173E+02 -.591E+02 -.187E+02 0.000E+00 -.156E-12 -.195E-13 0.173E+02 0.591E+02 0.187E+02 0.153E-04 0.195E-02 -.373E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77111 10.22741 10.71515 -0.005202 -0.025510 0.001061
6.85857 10.93306 9.36908 0.031612 0.063137 0.002879
7.51751 12.09641 9.48471 -0.040976 -0.038651 0.030133
5.01349 7.64035 11.25134 -0.035576 -0.028505 -0.009333
24.50610 10.13685 9.67586 -0.021062 0.001403 0.036809
3.61925 11.94898 10.56776 -0.016171 -0.033390 -0.003308
6.94480 10.35369 8.43997 0.018868 0.001734 0.000650
8.13158 12.50226 8.67498 -0.018726 -0.014572 -0.001999
7.47742 12.69415 10.40197 0.007658 -0.022856 -0.029449
5.51204 6.66065 11.22606 -0.000822 0.041214 0.004813
4.81257 7.91633 12.29967 -0.005416 -0.028556 -0.019018
4.05728 7.57459 10.70700 0.030304 0.016049 0.040361
25.59777 9.87935 9.67977 -0.009155 -0.018569 0.009812
24.34179 10.66616 8.71143 -0.008707 0.022545 -0.033817
24.36883 10.83099 10.53609 0.014034 0.005004 -0.009466
2.55392 11.86210 10.31159 0.022110 -0.008026 0.013551
3.71079 12.42158 11.55864 -0.003269 0.014368 -0.000792
4.11504 12.58356 9.81524 0.022036 0.004071 0.001821
5.88042 8.58877 10.62062 0.014115 0.048360 -0.024600
23.81472 8.97113 9.79211 0.018351 -0.012585 -0.002766
4.16852 10.62775 10.58193 -0.014005 0.013333 -0.007343
-----------------------------------------------------------------------------------
total drift: -0.012850 -0.018824 -0.000341
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7502279398 eV
energy without entropy= -111.7316197087 energy(sigma->0) = -111.74402520
d Force = 0.5524863E-03[ 0.123E-03, 0.982E-03] d Energy = 0.5991064E-03-0.466E-04
d Force =-0.5765881E+00[-0.503E+00,-0.651E+00] d Ewald =-0.5765154E+00-0.726E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1305396E-03 (-0.2419183E-01)
number of electron 54.0000065 magnetization 1.7395634
augmentation part 2.3910930 magnetization 0.1751422
free energy = -0.111750352197E+03 energy without entropy= -0.111731592293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2019917E-03 (-0.3741277E-03)
number of electron 54.0000065 magnetization 1.7390760
augmentation part 2.3922015 magnetization 0.1827268
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6824
0.6824
free energy = -0.111750554188E+03 energy without entropy= -0.111730859908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8065728E-04 (-0.5038956E-04)
number of electron 54.0000065 magnetization 1.7393441
augmentation part 2.3902961 magnetization 0.1622715
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6021
0.9449 0.2594
free energy = -0.111750473531E+03 energy without entropy= -0.111733638445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1024630E-04 (-0.2022940E-04)
number of electron 54.0000065 magnetization 1.7397101
augmentation part 2.3907411 magnetization 0.1660558
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6495
0.7425 0.7425 0.4636
free energy = -0.111750463285E+03 energy without entropy= -0.111732838759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2579654E-05 (-0.1956673E-04)
number of electron 54.0000065 magnetization 1.7393195
augmentation part 2.3925845 magnetization 0.1883152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7187
0.9724 0.9724 0.4651 0.4651
free energy = -0.111750465864E+03 energy without entropy= -0.111730115514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4148574E-04 (-0.1080095E-04)
number of electron 54.0000065 magnetization 1.7394133
augmentation part 2.3907793 magnetization 0.1672105
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
2.5587 2.5587 0.7798 0.3774 0.3774
free energy = -0.111750424379E+03 energy without entropy= -0.111732683306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 7) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.4116953E-03 (-0.1008997E-03)
number of electron 54.0000065 magnetization 1.7396168
augmentation part 2.3908832 magnetization 0.1660320
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
2.3853 2.3853 1.0132 0.7193 0.3833 0.3833
free energy = -0.111750012683E+03 energy without entropy= -0.111732445740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 8) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.3399766E-03 (-0.2735823E-04)
number of electron 54.0000065 magnetization 1.7394965
augmentation part 2.3916419 magnetization 0.1771322
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
2.2199 1.9200 1.9200 0.9253 0.6852 0.3831 0.3831
free energy = -0.111750352660E+03 energy without entropy= -0.111731353905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5160392E-04 (-0.7896639E-04)
number of electron 54.0000065 magnetization 1.7394801
augmentation part 2.3914255 magnetization 0.1759859
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
2.0978 2.0978 2.3518 0.3831 0.3831 0.8460 0.8460 0.6658
free energy = -0.111750404264E+03 energy without entropy= -0.111731586789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9227253E-04 (-0.1938800E-04)
number of electron 54.0000065 magnetization 1.7394819
augmentation part 2.3914063 magnetization 0.1751126
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
2.3373 2.3373 2.3867 0.3833 0.3833 0.8065 0.8065 0.8047 0.6724
free energy = -0.111750496536E+03 energy without entropy= -0.111731777176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1622518E-04 (-0.1709646E-04)
number of electron 54.0000065 magnetization 1.7395009
augmentation part 2.3914517 magnetization 0.1751889
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
2.4364 2.4364 2.4347 1.1196 1.1196 0.3833 0.3833 0.6949 0.6949 0.6531
free energy = -0.111750480311E+03 energy without entropy= -0.111731743081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 12) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9569223E-04 (-0.1298932E-05)
number of electron 54.0000065 magnetization 1.7395081
augmentation part 2.3914752 magnetization 0.1756395
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
2.4237 2.4237 2.4811 1.2412 1.2412 0.3833 0.3833 0.8518 0.8518 0.6206
0.6125
free energy = -0.111750576004E+03 energy without entropy= -0.111731788856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1468797E-04 (-0.9264973E-07)
number of electron 54.0000065 magnetization 1.7395056
augmentation part 2.3914830 magnetization 0.1758694
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
2.4370 2.4370 2.5318 1.4729 1.4729 0.3833 0.3833 0.9030 0.9030 0.6717
0.6336 0.6336
free energy = -0.111750590692E+03 energy without entropy= -0.111731776738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 14) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3437619E-05 (-0.2810627E-06)
number of electron 54.0000065 magnetization 1.7395056
augmentation part 2.3914830 magnetization 0.1758694
free energy = -0.111750594129E+03 energy without entropy= -0.111731813637E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3640 2 -59.1328 3 -59.4025 4 -60.0116 5 -59.2561
6 -60.1067 7 -42.5295 8 -42.5515 9 -42.5582 10 -42.2592
11 -42.3090 12 -42.2133 13 -42.1565 14 -41.4920 15 -41.4669
16 -42.3622 17 -42.3624 18 -42.3606 19 -81.0719 20 -79.6811
21 -81.1088
E-fermi : -4.5571 XC(G=0): -0.2790 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9397 1.00000
2 -25.4804 1.00000
3 -24.4363 1.00000
4 -19.3828 1.00000
5 -17.5453 1.00000
6 -17.1620 1.00000
7 -15.7125 1.00000
8 -14.7423 1.00000
9 -13.3723 1.00000
10 -12.2611 1.00000
11 -11.9276 1.00000
12 -11.4362 1.00000
13 -11.3564 1.00000
14 -11.1796 1.00000
15 -10.9306 1.00000
16 -10.7160 1.00000
17 -10.4053 1.00000
18 -10.3521 1.00000
19 -9.5337 1.00000
20 -9.0542 1.00000
21 -8.2182 1.00000
22 -7.8720 1.00000
23 -7.8291 1.00000
24 -7.3698 1.00000
25 -7.2667 1.00000
26 -6.4468 1.00000
27 -5.3808 1.00000
28 -4.6570 0.86976
29 -2.1210 -0.00000
30 -0.7436 -0.00000
31 -0.5875 -0.00000
32 -0.3330 -0.00000
33 -0.2280 -0.00000
34 -0.1071 -0.00000
35 -0.0973 -0.00000
36 0.1334 -0.00000
37 0.1637 -0.00000
38 0.2316 -0.00000
39 0.2732 -0.00000
40 0.3070 -0.00000
41 0.3422 -0.00000
42 0.3551 -0.00000
43 0.4202 -0.00000
44 0.4691 -0.00000
45 0.4860 -0.00000
46 0.5324 -0.00000
47 0.5606 -0.00000
48 0.5794 -0.00000
49 0.5972 -0.00000
50 0.6099 -0.00000
51 0.6274 -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 -25.8480 1.00000
2 -25.3902 1.00000
3 -23.5429 1.00000
4 -19.3395 1.00000
5 -17.5161 1.00000
6 -17.1420 1.00000
7 -15.3871 1.00000
8 -14.6703 1.00000
9 -13.2720 1.00000
10 -12.2124 1.00000
11 -11.8626 1.00000
12 -11.3764 1.00000
13 -11.3280 1.00000
14 -11.1431 1.00000
15 -10.9151 1.00000
16 -10.3536 1.00000
17 -10.2575 1.00000
18 -10.0675 1.00000
19 -9.1033 1.00000
20 -8.8644 1.00000
21 -8.0349 1.00000
22 -7.7909 1.00000
23 -7.7392 1.00000
24 -7.3173 1.00000
25 -7.1746 1.00000
26 -4.9771 1.00571
27 -4.4551 0.12453
28 -3.1652 -0.00000
29 -2.0401 -0.00000
30 -0.6280 -0.00000
31 -0.4745 -0.00000
32 -0.2736 -0.00000
33 -0.1393 -0.00000
34 -0.0533 -0.00000
35 0.0653 -0.00000
36 0.1835 -0.00000
37 0.2199 -0.00000
38 0.2598 -0.00000
39 0.2888 -0.00000
40 0.3499 -0.00000
41 0.3904 -0.00000
42 0.4142 -0.00000
43 0.4677 -0.00000
44 0.4839 -0.00000
45 0.4912 -0.00000
46 0.5403 -0.00000
47 0.5693 -0.00000
48 0.5897 -0.00000
49 0.5949 -0.00000
50 0.6240 -0.00000
51 0.6458 -0.00000
52 0.6765 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.010 -0.002 -0.004 0.019 -0.004
27.540 38.439 -0.002 0.014 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.156 -4.567 -1.662 -1.546 -1.674 0.651 0.496 0.664
-4.567 2.577 1.166 0.958 1.180 -0.413 -0.252 -0.424
-1.662 1.166 5.103 -0.425 -0.447 -1.622 0.138 0.216
-1.546 0.958 -0.425 2.586 -0.516 0.138 -0.581 0.166
-1.674 1.180 -0.447 -0.516 4.957 0.215 0.167 -1.547
0.651 -0.413 -1.622 0.138 0.215 0.542 -0.037 -0.089
0.496 -0.252 0.138 -0.581 0.167 -0.037 0.155 -0.047
0.664 -0.424 0.216 0.166 -1.547 -0.089 -0.047 0.509
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.066 0.256 0.057 -0.002 -0.009 -0.003
0.015 0.066 0.154 0.155 0.055 -0.043 -0.002 -0.004
-0.049 0.256 0.155 0.560 0.138 -0.005 -0.050 -0.003
0.017 0.057 0.055 0.138 0.143 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1044.29243 1821.99707 171.05411 191.26623 -317.78005 -353.38121
Hartree 1700.00790 2203.53966 1036.37098 101.12974 -260.11845 -249.90301
E(xc) -214.45776 -213.20407 -214.39218 0.68667 0.04230 -0.40582
Local -3310.57927 -4563.06198 -1801.83424 -285.99866 576.40369 595.73513
n-local -85.88984 -84.47856 -95.19310 -1.59901 -2.93080 -1.47584
augment 13.12960 12.12427 16.52160 0.23032 0.56448 0.31869
Kinetic 849.19838 819.17103 883.03716 -5.64527 3.75953 9.04017
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3544131 -2.9684280 -3.4915073 0.0700320 -0.0592966 -0.0718787
in kB -0.4478637 -0.3963290 -0.4661678 0.0093503 -0.0079170 -0.0095969
external PRESSURE = -0.4367869 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.997E+02 -.578E+02 -.819E+02 0.100E+03 0.585E+02 0.800E+02 -.726E+00 -.659E+00 0.184E+01 0.603E-04 -.650E-03 0.516E-04
-.509E+02 0.339E+02 0.734E+02 0.494E+02 -.355E+02 -.723E+02 0.155E+01 0.164E+01 -.104E+01 -.392E-04 -.404E-03 0.140E-03
-.119E+03 -.132E+03 0.218E+02 0.119E+03 0.133E+03 -.218E+02 -.685E+00 -.549E+00 0.242E-01 -.272E-03 -.425E-04 -.484E-04
0.709E+02 0.169E+03 -.770E+02 -.752E+02 -.174E+03 0.799E+02 0.432E+01 0.500E+01 -.289E+01 0.104E-03 -.219E-03 -.185E-03
-.460E+02 -.115E+03 0.122E+02 0.470E+02 0.119E+03 -.125E+02 -.936E+00 -.429E+01 0.344E+00 -.999E-04 0.278E-03 -.403E-04
0.112E+03 -.163E+03 -.706E+01 -.115E+03 0.170E+03 0.694E+01 0.305E+01 -.643E+01 0.121E+00 0.332E-03 -.335E-03 0.130E-03
-.184E+02 0.298E+02 0.672E+02 0.189E+02 -.327E+02 -.719E+02 -.445E+00 0.296E+01 0.469E+01 0.624E-05 -.117E-03 0.278E-04
-.464E+02 -.348E+02 0.462E+02 0.496E+02 0.369E+02 -.504E+02 -.320E+01 -.211E+01 0.422E+01 -.400E-04 0.990E-05 -.235E-04
-.190E+02 -.503E+02 -.446E+02 0.188E+02 0.534E+02 0.493E+02 0.187E+00 -.312E+01 -.476E+01 -.548E-04 0.652E-05 -.162E-04
-.221E+02 0.773E+02 -.680E+01 0.246E+02 -.823E+02 0.665E+01 -.255E+01 0.509E+01 0.154E+00 -.263E-04 -.565E-06 -.218E-04
0.178E+02 0.109E+02 -.744E+02 -.188E+02 -.962E+01 0.797E+02 0.102E+01 -.133E+01 -.535E+01 0.146E-04 -.938E-04 -.804E-04
0.642E+02 0.328E+02 0.227E+02 -.691E+02 -.331E+02 -.255E+02 0.492E+01 0.313E+00 0.276E+01 0.804E-04 -.774E-04 0.171E-04
-.599E+02 0.434E+01 0.126E+01 0.648E+02 -.553E+01 -.125E+01 -.495E+01 0.117E+01 -.487E-02 0.376E-05 0.335E-04 0.497E-05
0.791E+01 -.375E+02 0.533E+02 -.873E+01 0.400E+02 -.580E+02 0.808E+00 -.249E+01 0.464E+01 -.318E-04 0.406E-04 -.249E-04
0.664E+01 -.464E+02 -.453E+02 -.732E+01 0.497E+02 0.495E+02 0.684E+00 -.330E+01 -.414E+01 -.255E-04 0.635E-04 0.377E-04
0.764E+02 -.145E+02 0.147E+02 -.819E+02 0.141E+02 -.161E+02 0.553E+01 0.425E+00 0.135E+01 0.511E-04 -.965E-04 0.241E-04
0.114E+02 -.485E+02 -.611E+02 -.110E+02 0.509E+02 0.661E+02 -.406E+00 -.242E+01 -.505E+01 0.765E-04 -.605E-04 0.108E-04
-.699E+01 -.603E+02 0.429E+02 0.949E+01 0.636E+02 -.467E+02 -.249E+01 -.327E+01 0.381E+01 0.856E-04 -.433E-04 0.292E-04
-.157E+03 0.120E+03 0.496E+02 0.183E+03 -.128E+03 -.688E+02 -.262E+02 0.798E+01 0.191E+02 -.266E-04 -.732E-03 0.195E-04
0.122E+03 0.169E+03 -.156E+02 -.143E+03 -.206E+03 0.192E+02 0.211E+02 0.365E+02 -.359E+01 -.150E-03 0.203E-03 -.269E-04
0.138E+03 0.535E+02 -.102E+02 -.155E+03 -.816E+02 0.792E+01 0.166E+02 0.281E+02 0.228E+01 0.377E-03 -.844E-03 0.185E-03
-----------------------------------------------------------------------------------------------
-.173E+02 -.593E+02 -.186E+02 0.284E-13 0.426E-13 -.355E-14 0.172E+02 0.592E+02 0.186E+02 0.426E-03 -.308E-02 0.210E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77333 10.22583 10.71572 -0.020373 0.020563 0.000735
6.85991 10.93394 9.36920 -0.020684 -0.029463 -0.001506
7.51451 12.09788 9.48391 0.013005 0.033895 0.009207
5.01271 7.63971 11.25072 -0.013775 -0.001493 -0.008844
24.50441 10.13676 9.67629 -0.011581 -0.016833 0.000762
3.62178 11.94820 10.56947 0.003442 0.001977 0.001666
6.94710 10.35268 8.44092 0.020788 0.011039 0.008301
8.12781 12.50473 8.67364 -0.023819 -0.017012 0.004794
7.47333 12.69675 10.39980 0.005060 -0.015986 -0.014434
5.50745 6.65849 11.21979 0.001476 0.037687 -0.000196
4.81746 7.91244 12.30082 -0.005862 -0.028249 -0.015263
4.05434 7.58132 10.71031 0.021808 0.010880 0.031595
25.59578 9.87868 9.67796 -0.000318 -0.016370 0.008841
24.34071 10.66473 8.71037 -0.009449 0.018995 -0.020758
24.36772 10.83097 10.53503 0.005464 0.023394 0.011620
2.55768 11.86255 10.30918 0.013106 -0.008030 0.008965
3.70960 12.41963 11.56193 -0.004326 0.004056 -0.014992
4.12150 12.58495 9.82018 0.008538 -0.010534 0.015510
5.88167 8.58842 10.62090 0.002516 -0.004490 -0.019939
23.81446 8.97021 9.79155 0.010545 -0.012487 -0.000266
4.17025 10.62723 10.58328 0.004441 -0.001539 -0.005798
-----------------------------------------------------------------------------------
total drift: -0.014116 -0.014320 0.002290
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7505941291 eV
energy without entropy= -111.7318136366 energy(sigma->0) = -111.74433396
d Force = 0.3542551E-03[ 0.145E-03, 0.563E-03] d Energy = 0.3661893E-03-0.119E-04
d Force =-0.5586945E+00[-0.549E+00,-0.568E+00] d Ewald =-0.5586965E+00 0.199E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000366 1 .order -0.000354 -0.000563 -0.000145
(g-gl).g = 0.129E-02 g.g = 0.151E-02 gl.gl = 0.192E-02
g(Force) = 0.151E-02 g(Stress)= 0.000E+00 ortho = 0.192E-03
gamma = 0.67181
trial = 0.34371
opt step = 0.46288 (harmonic = 0.46288) maximal distance =0.00906244
next E = -111.750607 (d E = -0.00038)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 235( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4290534E-05 (-0.2908618E-02)
number of electron 54.0000065 magnetization 1.7395232
augmentation part 2.3914268 magnetization 0.1754351
free energy = -0.111750594982E+03 energy without entropy= -0.111731774873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 235( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2448833E-04 (-0.4469275E-04)
number of electron 54.0000065 magnetization 1.7393451
augmentation part 2.3918188 magnetization 0.1782516
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6666
0.6666
free energy = -0.111750619470E+03 energy without entropy= -0.111731448765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 235( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1593391E-04 (-0.5776418E-05)
number of electron 54.0000065 magnetization 1.7394367
augmentation part 2.3911387 magnetization 0.1709982
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
0.9900 0.2647
free energy = -0.111750603536E+03 energy without entropy= -0.111732440280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 235( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3402376E-05 (-0.2594679E-05)
number of electron 54.0000065 magnetization 1.7394367
augmentation part 2.3911387 magnetization 0.1709982
free energy = -0.111750606939E+03 energy without entropy= -0.111732193550E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3644 2 -59.1330 3 -59.4014 4 -60.0132 5 -59.2551
6 -60.1059 7 -42.5287 8 -42.5498 9 -42.5598 10 -42.2616
11 -42.3101 12 -42.2165 13 -42.1554 14 -41.4922 15 -41.4681
16 -42.3611 17 -42.3602 18 -42.3570 19 -81.0739 20 -79.6789
21 -81.1085
E-fermi : -4.5558 XC(G=0): -0.2802 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9402 1.00000
2 -25.4807 1.00000
3 -24.4351 1.00000
4 -19.3859 1.00000
5 -17.5454 1.00000
6 -17.1628 1.00000
7 -15.7122 1.00000
8 -14.7415 1.00000
9 -13.3725 1.00000
10 -12.2617 1.00000
11 -11.9280 1.00000
12 -11.4355 1.00000
13 -11.3573 1.00000
14 -11.1791 1.00000
15 -10.9315 1.00000
16 -10.7151 1.00000
17 -10.4080 1.00000
18 -10.3526 1.00000
19 -9.5324 1.00000
20 -9.0527 1.00000
21 -8.2188 1.00000
22 -7.8734 1.00000
23 -7.8292 1.00000
24 -7.3727 1.00000
25 -7.2668 1.00000
26 -6.4444 1.00000
27 -5.3797 1.00000
28 -4.6563 0.87170
29 -2.1186 -0.00000
30 -0.7442 -0.00000
31 -0.5885 -0.00000
32 -0.3343 -0.00000
33 -0.2299 -0.00000
34 -0.1090 -0.00000
35 -0.0990 -0.00000
36 0.1344 -0.00000
37 0.1636 -0.00000
38 0.2306 -0.00000
39 0.2714 -0.00000
40 0.3049 -0.00000
41 0.3408 -0.00000
42 0.3523 -0.00000
43 0.4211 -0.00000
44 0.4654 -0.00000
45 0.4811 -0.00000
46 0.5305 -0.00000
47 0.5593 -0.00000
48 0.5761 -0.00000
49 0.5916 -0.00000
50 0.6080 -0.00000
51 0.6262 -0.00000
52 0.6664 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8485 1.00000
2 -25.3905 1.00000
3 -23.5420 1.00000
4 -19.3427 1.00000
5 -17.5162 1.00000
6 -17.1428 1.00000
7 -15.3867 1.00000
8 -14.6694 1.00000
9 -13.2723 1.00000
10 -12.2129 1.00000
11 -11.8631 1.00000
12 -11.3758 1.00000
13 -11.3287 1.00000
14 -11.1427 1.00000
15 -10.9160 1.00000
16 -10.3563 1.00000
17 -10.2583 1.00000
18 -10.0664 1.00000
19 -9.1022 1.00000
20 -8.8626 1.00000
21 -8.0363 1.00000
22 -7.7929 1.00000
23 -7.7383 1.00000
24 -7.3199 1.00000
25 -7.1747 1.00000
26 -4.9763 1.00566
27 -4.4531 0.12264
28 -3.1649 -0.00000
29 -2.0375 -0.00000
30 -0.6252 -0.00000
31 -0.4725 -0.00000
32 -0.2704 -0.00000
33 -0.1349 -0.00000
34 -0.0496 -0.00000
35 0.0659 -0.00000
36 0.1788 -0.00000
37 0.2214 -0.00000
38 0.2596 -0.00000
39 0.2911 -0.00000
40 0.3468 -0.00000
41 0.3937 -0.00000
42 0.4168 -0.00000
43 0.4689 -0.00000
44 0.4886 -0.00000
45 0.4951 -0.00000
46 0.5413 -0.00000
47 0.5699 -0.00000
48 0.5868 -0.00000
49 0.5974 -0.00000
50 0.6239 -0.00000
51 0.6416 -0.00000
52 0.6745 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.010 -0.002 -0.004 0.019 -0.004
27.540 38.439 -0.003 0.014 -0.003 -0.005 0.027 -0.006
-0.002 -0.003 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.326 -0.012 -0.011 -0.012 -0.023 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.158 -4.569 -1.668 -1.545 -1.672 0.653 0.495 0.663
-4.569 2.578 1.170 0.959 1.180 -0.414 -0.252 -0.423
-1.668 1.170 5.109 -0.424 -0.447 -1.625 0.138 0.216
-1.545 0.959 -0.424 2.587 -0.515 0.137 -0.581 0.166
-1.672 1.180 -0.447 -0.515 4.954 0.215 0.167 -1.546
0.653 -0.414 -1.625 0.137 0.215 0.543 -0.037 -0.089
0.495 -0.252 0.138 -0.581 0.167 -0.037 0.155 -0.047
0.663 -0.423 0.216 0.166 -1.546 -0.089 -0.047 0.508
total augmentation occupancy for first ion, spin component: 2
0.560 -0.354 0.014 -0.050 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.066 0.257 0.057 -0.002 -0.009 -0.003
0.014 0.066 0.154 0.155 0.055 -0.043 -0.002 -0.004
-0.050 0.257 0.155 0.561 0.138 -0.005 -0.050 -0.003
0.017 0.057 0.055 0.138 0.143 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1043.77996 1822.86584 170.88720 191.25227 -317.58437 -353.59106
Hartree 1699.67935 2204.07397 1036.44584 101.16074 -259.98928 -250.15936
E(xc) -214.46162 -213.20573 -214.39643 0.68562 0.04280 -0.40725
Local -3309.73957 -4564.42906 -1801.80543 -286.01887 576.02954 596.32330
n-local -85.88107 -84.46325 -95.17838 -1.59155 -2.94509 -1.43929
augment 13.12400 12.12133 16.51826 0.22985 0.57068 0.30447
Kinetic 849.19831 819.14894 883.06727 -5.63949 3.82088 8.92796
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3564993 -2.9438163 -3.5175330 0.0785711 -0.0548438 -0.0412218
in kB -0.4481423 -0.3930430 -0.4696426 0.0104904 -0.0073225 -0.0055037
external PRESSURE = -0.4369426 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.997E+02 -.578E+02 -.818E+02 0.100E+03 0.585E+02 0.800E+02 -.743E+00 -.647E+00 0.180E+01 -.247E-02 -.380E-02 -.698E-02
-.510E+02 0.340E+02 0.734E+02 0.494E+02 -.357E+02 -.723E+02 0.154E+01 0.163E+01 -.104E+01 0.592E-02 0.206E-02 -.135E-01
-.119E+03 -.132E+03 0.218E+02 0.119E+03 0.133E+03 -.219E+02 -.677E+00 -.542E+00 0.208E-01 0.140E-01 0.692E-02 -.408E-02
0.709E+02 0.169E+03 -.769E+02 -.752E+02 -.174E+03 0.798E+02 0.433E+01 0.501E+01 -.288E+01 -.426E-02 -.129E-01 0.297E-02
-.459E+02 -.115E+03 0.121E+02 0.469E+02 0.119E+03 -.124E+02 -.931E+00 -.429E+01 0.327E+00 -.117E-01 -.291E-01 -.698E-02
0.112E+03 -.163E+03 -.708E+01 -.115E+03 0.170E+03 0.697E+01 0.305E+01 -.643E+01 0.122E+00 -.163E-01 0.963E-02 -.617E-02
-.184E+02 0.298E+02 0.672E+02 0.189E+02 -.327E+02 -.719E+02 -.446E+00 0.296E+01 0.469E+01 0.320E-03 -.708E-03 -.327E-02
-.464E+02 -.349E+02 0.462E+02 0.496E+02 0.369E+02 -.504E+02 -.320E+01 -.211E+01 0.422E+01 0.218E-02 0.268E-03 -.443E-03
-.190E+02 -.504E+02 -.445E+02 0.188E+02 0.535E+02 0.493E+02 0.189E+00 -.312E+01 -.476E+01 0.292E-02 0.161E-02 -.236E-03
-.220E+02 0.773E+02 -.668E+01 0.245E+02 -.824E+02 0.651E+01 -.254E+01 0.510E+01 0.163E+00 0.464E-03 -.170E-02 0.140E-02
0.177E+02 0.110E+02 -.744E+02 -.187E+02 -.968E+01 0.798E+02 0.101E+01 -.132E+01 -.536E+01 -.193E-02 -.195E-02 0.106E-02
0.643E+02 0.327E+02 0.227E+02 -.692E+02 -.330E+02 -.254E+02 0.493E+01 0.300E+00 0.275E+01 -.137E-02 -.312E-02 -.719E-03
-.599E+02 0.435E+01 0.129E+01 0.648E+02 -.554E+01 -.128E+01 -.495E+01 0.118E+01 -.166E-02 -.529E-02 -.175E-02 0.763E-03
0.791E+01 -.374E+02 0.533E+02 -.872E+01 0.400E+02 -.580E+02 0.806E+00 -.249E+01 0.464E+01 -.109E-02 -.402E-02 0.304E-02
0.664E+01 -.464E+02 -.453E+02 -.732E+01 0.498E+02 0.495E+02 0.684E+00 -.330E+01 -.415E+01 0.325E-03 -.475E-02 -.307E-02
0.764E+02 -.145E+02 0.148E+02 -.819E+02 0.141E+02 -.162E+02 0.553E+01 0.422E+00 0.136E+01 -.255E-02 0.955E-03 -.310E-03
0.115E+02 -.485E+02 -.611E+02 -.111E+02 0.509E+02 0.661E+02 -.399E+00 -.242E+01 -.504E+01 -.281E-02 0.225E-02 -.650E-03
-.704E+01 -.603E+02 0.428E+02 0.954E+01 0.636E+02 -.466E+02 -.249E+01 -.327E+01 0.380E+01 -.367E-02 0.148E-02 -.209E-02
-.157E+03 0.121E+03 0.496E+02 0.183E+03 -.129E+03 -.687E+02 -.262E+02 0.800E+01 0.191E+02 -.818E-02 -.270E-01 -.100E-01
0.122E+03 0.169E+03 -.156E+02 -.143E+03 -.206E+03 0.191E+02 0.211E+02 0.365E+02 -.357E+01 0.262E-02 0.726E-02 0.214E-03
0.138E+03 0.535E+02 -.102E+02 -.155E+03 -.816E+02 0.796E+01 0.166E+02 0.281E+02 0.228E+01 -.322E-01 0.337E-02 -.163E-01
-----------------------------------------------------------------------------------------------
-.172E+02 -.592E+02 -.184E+02 0.000E+00 -.284E-13 -.213E-13 0.172E+02 0.593E+02 0.185E+02 -.652E-01 -.550E-01 -.654E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77410 10.22528 10.71592 -0.023805 0.039068 0.004654
6.86038 10.93425 9.36923 -0.039179 -0.062503 -0.004229
7.51347 12.09839 9.48363 0.030759 0.058468 0.001880
5.01244 7.63948 11.25051 -0.006413 0.008462 -0.009376
24.50383 10.13673 9.67644 -0.009455 -0.018350 -0.005110
3.62266 11.94793 10.57006 0.011463 0.012715 0.003009
6.94789 10.35233 8.44125 0.021764 0.015108 0.010991
8.12651 12.50558 8.67317 -0.025388 -0.017817 0.006950
7.47192 12.69765 10.39905 0.003903 -0.013713 -0.009132
5.50586 6.65774 11.21761 0.002217 0.036782 -0.001964
4.81915 7.91110 12.30122 -0.006044 -0.027968 -0.014391
4.05332 7.58365 10.71146 0.019613 0.009111 0.028818
25.59509 9.87845 9.67733 0.003499 -0.016707 0.006779
24.34033 10.66424 8.71000 -0.008942 0.017402 -0.018490
24.36734 10.83096 10.53466 0.002163 0.030060 0.018071
2.55898 11.86271 10.30835 0.009942 -0.008013 0.007343
3.70918 12.41896 11.56308 -0.004179 0.000427 -0.019772
4.12374 12.58543 9.82190 0.004191 -0.015513 0.019969
5.88210 8.58830 10.62100 -0.002782 -0.023573 -0.019253
23.81437 8.96989 9.79135 0.006233 -0.016978 0.000092
4.17085 10.62706 10.58375 0.010441 -0.006467 -0.006840
-----------------------------------------------------------------------------------
total drift: -0.015263 -0.013310 0.005321
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7506069388 eV
energy without entropy= -111.7321935505 energy(sigma->0) = -111.74446914
d Force = 0.2781112E-04[ 0.533E-05, 0.503E-04] d Energy = 0.1280971E-04 0.150E-04
d Force =-0.1893781E+00[-0.188E+00,-0.190E+00] d Ewald =-0.1893782E+00 0.721E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 1) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1023476E-03 (-0.2050988E-01)
number of electron 54.0000067 magnetization 1.7396696
augmentation part 2.3913355 magnetization 0.1744166
free energy = -0.111750705884E+03 energy without entropy= -0.111731876946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1390812E-03 (-0.3219235E-03)
number of electron 54.0000067 magnetization 1.7391581
augmentation part 2.3924511 magnetization 0.1839397
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6189
0.6189
free energy = -0.111750844965E+03 energy without entropy= -0.111730823266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.7815628E-04 (-0.4579846E-04)
number of electron 54.0000066 magnetization 1.7394212
augmentation part 2.3904133 magnetization 0.1621353
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
1.0665 0.2632
free energy = -0.111750766809E+03 energy without entropy= -0.111733789650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4791576E-05 (-0.2436631E-04)
number of electron 54.0000066 magnetization 1.7400931
augmentation part 2.3906498 magnetization 0.1635484
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8655
1.2682 0.9153 0.4129
free energy = -0.111750771601E+03 energy without entropy= -0.111733319814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2905783E-04 (-0.3600167E-04)
number of electron 54.0000067 magnetization 1.7393363
augmentation part 2.3939153 magnetization 0.2030871
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9770
1.9729 1.1090 0.4130 0.4130
free energy = -0.111750742543E+03 energy without entropy= -0.111728494244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1834561E-03 (-0.2929006E-04)
number of electron 54.0000066 magnetization 1.7395041
augmentation part 2.3905211 magnetization 0.1632688
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
2.1871 2.1871 0.7580 0.3812 0.3812
free energy = -0.111750559087E+03 energy without entropy= -0.111733153724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1466539E-03 (-0.1706591E-04)
number of electron 54.0000066 magnetization 1.7396328
augmentation part 2.3911112 magnetization 0.1688226
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9861
1.5305 1.5305 1.3761 0.7062 0.3866 0.3866
free energy = -0.111750705741E+03 energy without entropy= -0.111732633423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8544029E-04 (-0.1602747E-04)
number of electron 54.0000066 magnetization 1.7395852
augmentation part 2.3916423 magnetization 0.1759159
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
2.3393 1.8237 1.8237 0.8945 0.6764 0.3864 0.3864
free energy = -0.111750791181E+03 energy without entropy= -0.111731791260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2034648E-04 (-0.2452973E-04)
number of electron 54.0000067 magnetization 1.7395748
augmentation part 2.3915430 magnetization 0.1759126
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
2.1652 2.1652 2.3988 0.3864 0.3864 0.7868 0.7868 0.6834
free energy = -0.111750811527E+03 energy without entropy= -0.111731846147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1215286E-04 (-0.1511303E-04)
number of electron 54.0000067 magnetization 1.7395918
augmentation part 2.3915231 magnetization 0.1750305
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
2.4004 2.4004 2.4225 0.3866 0.3866 0.9116 0.9116 0.6626 0.7466
free energy = -0.111750823680E+03 energy without entropy= -0.111731955855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 11) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6469285E-05 (-0.9725181E-05)
number of electron 54.0000067 magnetization 1.7395918
augmentation part 2.3915231 magnetization 0.1750305
free energy = -0.111750830149E+03 energy without entropy= -0.111731917751E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3616 2 -59.1322 3 -59.3998 4 -60.0109 5 -59.2580
6 -60.1053 7 -42.5323 8 -42.5560 9 -42.5711 10 -42.2678
11 -42.3128 12 -42.2264 13 -42.1562 14 -41.4943 15 -41.4634
16 -42.3640 17 -42.3568 18 -42.3546 19 -81.0710 20 -79.6817
21 -81.1083
E-fermi : -4.5552 XC(G=0): -0.2784 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9386 1.00000
2 -25.4781 1.00000
3 -24.4392 1.00000
4 -19.3821 1.00000
5 -17.5457 1.00000
6 -17.1646 1.00000
7 -15.7117 1.00000
8 -14.7460 1.00000
9 -13.3729 1.00000
10 -12.2606 1.00000
11 -11.9301 1.00000
12 -11.4330 1.00000
13 -11.3585 1.00000
14 -11.1769 1.00000
15 -10.9337 1.00000
16 -10.7158 1.00000
17 -10.4058 1.00000
18 -10.3535 1.00000
19 -9.5350 1.00000
20 -9.0564 1.00000
21 -8.2199 1.00000
22 -7.8744 1.00000
23 -7.8285 1.00000
24 -7.3712 1.00000
25 -7.2660 1.00000
26 -6.4431 1.00000
27 -5.3826 1.00000
28 -4.6551 0.86999
29 -2.1223 -0.00000
30 -0.7434 -0.00000
31 -0.5874 -0.00000
32 -0.3322 -0.00000
33 -0.2263 -0.00000
34 -0.1086 -0.00000
35 -0.0971 -0.00000
36 0.1373 -0.00000
37 0.1649 -0.00000
38 0.2321 -0.00000
39 0.2721 -0.00000
40 0.3079 -0.00000
41 0.3454 -0.00000
42 0.3576 -0.00000
43 0.4225 -0.00000
44 0.4729 -0.00000
45 0.4887 -0.00000
46 0.5399 -0.00000
47 0.5655 -0.00000
48 0.5819 -0.00000
49 0.5945 -0.00000
50 0.6127 -0.00000
51 0.6287 -0.00000
52 0.6697 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8467 1.00000
2 -25.3879 1.00000
3 -23.5465 1.00000
4 -19.3388 1.00000
5 -17.5166 1.00000
6 -17.1446 1.00000
7 -15.3860 1.00000
8 -14.6740 1.00000
9 -13.2726 1.00000
10 -12.2118 1.00000
11 -11.8652 1.00000
12 -11.3730 1.00000
13 -11.3302 1.00000
14 -11.1403 1.00000
15 -10.9183 1.00000
16 -10.3544 1.00000
17 -10.2592 1.00000
18 -10.0660 1.00000
19 -9.1046 1.00000
20 -8.8662 1.00000
21 -8.0371 1.00000
22 -7.7934 1.00000
23 -7.7377 1.00000
24 -7.3182 1.00000
25 -7.1740 1.00000
26 -4.9787 1.00537
27 -4.4532 0.12464
28 -3.1639 -0.00000
29 -2.0407 -0.00000
30 -0.6265 -0.00000
31 -0.4747 -0.00000
32 -0.2723 -0.00000
33 -0.1377 -0.00000
34 -0.0508 -0.00000
35 0.0622 -0.00000
36 0.1780 -0.00000
37 0.2146 -0.00000
38 0.2627 -0.00000
39 0.2887 -0.00000
40 0.3472 -0.00000
41 0.3907 -0.00000
42 0.4153 -0.00000
43 0.4695 -0.00000
44 0.4866 -0.00000
45 0.4936 -0.00000
46 0.5371 -0.00000
47 0.5719 -0.00000
48 0.5845 -0.00000
49 0.5962 -0.00000
50 0.6235 -0.00000
51 0.6399 -0.00000
52 0.6764 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.010 -0.002 -0.004 0.019 -0.004
27.540 38.438 -0.002 0.014 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.014 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.160 -4.570 -1.666 -1.546 -1.676 0.653 0.496 0.664
-4.570 2.578 1.169 0.958 1.181 -0.414 -0.252 -0.424
-1.666 1.169 5.110 -0.423 -0.446 -1.625 0.138 0.216
-1.546 0.958 -0.423 2.587 -0.516 0.137 -0.581 0.167
-1.676 1.181 -0.446 -0.516 4.955 0.215 0.168 -1.546
0.653 -0.414 -1.625 0.137 0.215 0.543 -0.037 -0.089
0.496 -0.252 0.138 -0.581 0.168 -0.037 0.155 -0.047
0.664 -0.424 0.216 0.167 -1.546 -0.089 -0.047 0.508
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.014 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.066 0.256 0.057 -0.002 -0.009 -0.003
0.014 0.066 0.154 0.155 0.055 -0.043 -0.002 -0.004
-0.049 0.256 0.155 0.560 0.138 -0.005 -0.050 -0.003
0.017 0.057 0.055 0.138 0.143 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1042.57067 1824.61008 170.75697 190.98567 -317.06675 -354.39549
Hartree 1698.95006 2205.20516 1036.35165 101.22651 -259.72908 -250.74886
E(xc) -214.46956 -213.20692 -214.40275 0.68288 0.04501 -0.41127
Local -3307.83365 -4567.28592 -1801.51423 -285.85709 575.28355 597.78347
n-local -85.89398 -84.50127 -95.19513 -1.57251 -2.95942 -1.40768
augment 13.12840 12.12765 16.51740 0.22390 0.57505 0.28809
Kinetic 849.30037 819.15854 883.09657 -5.65058 3.84566 8.83674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3035471 -2.9485308 -3.4453654 0.0387933 -0.0059801 -0.0550020
in kB -0.4410724 -0.3936724 -0.4600072 0.0051795 -0.0007984 -0.0073436
external PRESSURE = -0.4315840 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.999E+02 -.578E+02 -.819E+02 0.101E+03 0.584E+02 0.801E+02 -.715E+00 -.636E+00 0.184E+01 -.865E-03 0.214E-03 -.187E-03
-.513E+02 0.340E+02 0.733E+02 0.497E+02 -.357E+02 -.722E+02 0.154E+01 0.165E+01 -.103E+01 -.697E-03 -.867E-04 -.596E-03
-.118E+03 -.132E+03 0.220E+02 0.119E+03 0.133E+03 -.220E+02 -.690E+00 -.574E+00 0.930E-02 -.266E-02 0.364E-02 -.128E-02
0.710E+02 0.169E+03 -.767E+02 -.753E+02 -.174E+03 0.796E+02 0.434E+01 0.501E+01 -.286E+01 -.192E-02 -.145E-02 0.165E-03
-.458E+02 -.115E+03 0.120E+02 0.467E+02 0.119E+03 -.123E+02 -.915E+00 -.430E+01 0.283E+00 -.250E-02 -.198E-02 -.130E-04
0.112E+03 -.163E+03 -.719E+01 -.115E+03 0.170E+03 0.707E+01 0.305E+01 -.642E+01 0.123E+00 0.905E-03 0.632E-03 0.134E-02
-.185E+02 0.299E+02 0.672E+02 0.190E+02 -.328E+02 -.719E+02 -.457E+00 0.297E+01 0.469E+01 0.292E-05 -.152E-03 -.199E-03
-.463E+02 -.349E+02 0.463E+02 0.495E+02 0.370E+02 -.505E+02 -.320E+01 -.211E+01 0.424E+01 -.371E-03 0.515E-03 -.235E-03
-.189E+02 -.505E+02 -.445E+02 0.187E+02 0.536E+02 0.493E+02 0.197E+00 -.313E+01 -.478E+01 -.431E-03 0.570E-03 -.249E-03
-.218E+02 0.774E+02 -.637E+01 0.244E+02 -.825E+02 0.618E+01 -.253E+01 0.511E+01 0.189E+00 -.221E-03 -.160E-03 0.118E-03
0.174E+02 0.111E+02 -.745E+02 -.184E+02 -.986E+01 0.799E+02 0.989E+00 -.131E+01 -.537E+01 -.348E-03 -.213E-03 -.606E-04
0.645E+02 0.324E+02 0.225E+02 -.695E+02 -.327E+02 -.252E+02 0.495E+01 0.266E+00 0.274E+01 -.492E-04 -.282E-03 0.935E-04
-.599E+02 0.435E+01 0.137E+01 0.648E+02 -.554E+01 -.137E+01 -.494E+01 0.118E+01 0.747E-02 -.380E-03 -.234E-03 -.270E-04
0.788E+01 -.374E+02 0.533E+02 -.869E+01 0.399E+02 -.579E+02 0.800E+00 -.248E+01 0.463E+01 -.203E-03 -.353E-03 0.220E-03
0.662E+01 -.465E+02 -.453E+02 -.731E+01 0.498E+02 0.494E+02 0.680E+00 -.331E+01 -.415E+01 -.316E-03 -.279E-03 -.282E-04
0.763E+02 -.146E+02 0.150E+02 -.819E+02 0.142E+02 -.164E+02 0.553E+01 0.419E+00 0.138E+01 -.193E-03 -.623E-04 0.178E-03
0.116E+02 -.484E+02 -.611E+02 -.113E+02 0.508E+02 0.662E+02 -.380E+00 -.241E+01 -.505E+01 0.142E-03 0.570E-04 0.595E-04
-.720E+01 -.604E+02 0.426E+02 0.970E+01 0.637E+02 -.463E+02 -.251E+01 -.327E+01 0.378E+01 0.155E-03 0.139E-03 0.896E-04
-.157E+03 0.121E+03 0.495E+02 0.183E+03 -.129E+03 -.686E+02 -.262E+02 0.804E+01 0.191E+02 -.255E-03 -.131E-02 -.278E-03
0.122E+03 0.169E+03 -.155E+02 -.143E+03 -.206E+03 0.191E+02 0.210E+02 0.366E+02 -.353E+01 0.116E-02 -.116E-03 -.424E-03
0.138E+03 0.535E+02 -.103E+02 -.155E+03 -.816E+02 0.803E+01 0.166E+02 0.281E+02 0.229E+01 0.160E-02 -.296E-03 0.206E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.594E+02 -.185E+02 0.568E-13 -.142E-13 -.355E-14 0.172E+02 0.594E+02 0.185E+02 -.745E-02 -.121E-02 0.752E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77567 10.22456 10.71652 -0.014642 0.032645 -0.001973
6.86089 10.93392 9.36926 -0.017384 -0.009238 0.018723
7.51134 12.10073 9.48295 -0.004551 -0.021165 -0.019980
5.01163 7.63906 11.24979 0.025049 0.033863 -0.001101
24.50215 10.13632 9.67673 0.003111 -0.017796 -0.039876
3.62512 11.94745 10.57165 0.018137 0.025176 0.002244
6.95032 10.35170 8.44229 0.021836 0.006676 -0.002690
8.12269 12.50747 8.67209 -0.010259 -0.005011 -0.009490
7.46833 12.69973 10.39695 0.001911 0.009269 0.023225
5.50180 6.65646 11.21197 0.005557 0.021760 -0.007182
4.82342 7.90713 12.30200 -0.007005 -0.022862 -0.004238
4.05105 7.58983 10.71493 -0.006729 0.002865 0.010020
25.59337 9.87755 9.67583 0.004649 -0.011374 0.007894
24.33920 10.66328 8.70872 -0.009097 0.006377 0.007281
24.36640 10.83148 10.53403 -0.004246 0.030030 0.022625
2.56251 11.86298 10.30633 0.003492 -0.006072 0.002806
3.70805 12.41722 11.56567 -0.003541 -0.004033 -0.019966
4.12958 12.58640 9.82667 -0.002485 -0.019532 0.021822
5.88317 8.58758 10.62091 -0.011010 -0.034266 -0.011479
23.81425 8.96877 9.79085 -0.000833 -0.009926 0.003890
4.17257 10.62648 10.58484 0.008040 -0.007385 -0.002555
-----------------------------------------------------------------------------------
total drift: -0.002971 -0.013199 0.004372
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7508301494 eV
energy without entropy= -111.7319177515 energy(sigma->0) = -111.74452602
d Force = 0.2887423E-03[ 0.143E-03, 0.435E-03] d Energy = 0.2232106E-03 0.655E-04
d Force =-0.4047229E+00[-0.397E+00,-0.412E+00] d Ewald =-0.4047258E+00 0.295E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000223 1 .order -0.000289 -0.000435 -0.000143
(g-gl).g = 0.126E-02 g.g = 0.115E-02 gl.gl = 0.151E-02
g(Force) = 0.115E-02 g(Stress)= 0.000E+00 ortho = 0.447E-04
gamma = 0.83556
trial = 0.36755
opt step = 0.54735 (harmonic = 0.54735) maximal distance =0.00919457
next E = -111.750931 (d E = -0.00032)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6379002E-04 (-0.4917171E-02)
number of electron 54.0000067 magnetization 1.7398373
augmentation part 2.3912939 magnetization 0.1726658
free energy = -0.111750887470E+03 energy without entropy= -0.111732252370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4077201E-04 (-0.7930080E-04)
number of electron 54.0000068 magnetization 1.7395786
augmentation part 2.3924643 magnetization 0.1842068
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3053
0.3053
free energy = -0.111750928242E+03 energy without entropy= -0.111730780031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2309188E-04 (-0.8311958E-05)
number of electron 54.0000067 magnetization 1.7395007
augmentation part 2.3916161 magnetization 0.1755592
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
1.0406 0.3369
free energy = -0.111750905150E+03 energy without entropy= -0.111731997302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2444219E-04 (-0.7946617E-05)
number of electron 54.0000067 magnetization 1.7398126
augmentation part 2.3907783 magnetization 0.1655147
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6918
1.0930 0.4912 0.4912
free energy = -0.111750929592E+03 energy without entropy= -0.111733186915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3420045E-04 (-0.4823859E-05)
number of electron 54.0000068 magnetization 1.7396862
augmentation part 2.3921851 magnetization 0.1822242
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7553
1.1243 1.1243 0.3864 0.3864
free energy = -0.111750895392E+03 energy without entropy= -0.111731078276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2289276E-04 (-0.2615775E-05)
number of electron 54.0000067 magnetization 1.7396121
augmentation part 2.3916872 magnetization 0.1764979
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
2.3559 2.3559 0.7676 0.3948 0.3948
free energy = -0.111750918285E+03 energy without entropy= -0.111731804457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.3746804E-04 (-0.7331712E-05)
number of electron 54.0000067 magnetization 1.7397080
augmentation part 2.3913113 magnetization 0.1714538
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.2622 2.2622 1.0366 0.7032 0.3972 0.3972
free energy = -0.111750880817E+03 energy without entropy= -0.111732413296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3683090E-04 (-0.3211020E-05)
number of electron 54.0000067 magnetization 1.7396826
augmentation part 2.3916631 magnetization 0.1759721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
2.2853 1.8465 1.8465 0.8994 0.3969 0.3969 0.6744
free energy = -0.111750917648E+03 energy without entropy= -0.111731861465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3839652E-05 (-0.7806707E-05)
number of electron 54.0000067 magnetization 1.7396826
augmentation part 2.3916631 magnetization 0.1759721
free energy = -0.111750921487E+03 energy without entropy= -0.111731882600E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3609 2 -59.1321 3 -59.3992 4 -60.0097 5 -59.2591
6 -60.1054 7 -42.5340 8 -42.5590 9 -42.5769 10 -42.2704
11 -42.3137 12 -42.2313 13 -42.1554 14 -41.4986 15 -41.4586
16 -42.3646 17 -42.3558 18 -42.3534 19 -81.0690 20 -79.6817
21 -81.1082
E-fermi : -4.5548 XC(G=0): -0.2795 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9377 1.00000
2 -25.4766 1.00000
3 -24.4403 1.00000
4 -19.3804 1.00000
5 -17.5459 1.00000
6 -17.1655 1.00000
7 -15.7111 1.00000
8 -14.7483 1.00000
9 -13.3731 1.00000
10 -12.2600 1.00000
11 -11.9311 1.00000
12 -11.4318 1.00000
13 -11.3590 1.00000
14 -11.1757 1.00000
15 -10.9348 1.00000
16 -10.7155 1.00000
17 -10.4048 1.00000
18 -10.3539 1.00000
19 -9.5356 1.00000
20 -9.0582 1.00000
21 -8.2203 1.00000
22 -7.8747 1.00000
23 -7.8281 1.00000
24 -7.3704 1.00000
25 -7.2656 1.00000
26 -6.4413 1.00000
27 -5.3835 1.00000
28 -4.6546 0.86961
29 -2.1242 -0.00000
30 -0.7431 -0.00000
31 -0.5862 -0.00000
32 -0.3320 -0.00000
33 -0.2243 -0.00000
34 -0.1078 -0.00000
35 -0.0958 -0.00000
36 0.1375 -0.00000
37 0.1653 -0.00000
38 0.2339 -0.00000
39 0.2723 -0.00000
40 0.3089 -0.00000
41 0.3446 -0.00000
42 0.3583 -0.00000
43 0.4299 -0.00000
44 0.4770 -0.00000
45 0.4879 -0.00000
46 0.5382 -0.00000
47 0.5672 -0.00000
48 0.5821 -0.00000
49 0.5933 -0.00000
50 0.6139 -0.00000
51 0.6299 -0.00000
52 0.6710 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8457 1.00000
2 -25.3865 1.00000
3 -23.5481 1.00000
4 -19.3371 1.00000
5 -17.5168 1.00000
6 -17.1454 1.00000
7 -15.3853 1.00000
8 -14.6763 1.00000
9 -13.2728 1.00000
10 -12.2113 1.00000
11 -11.8663 1.00000
12 -11.3717 1.00000
13 -11.3309 1.00000
14 -11.1391 1.00000
15 -10.9193 1.00000
16 -10.3536 1.00000
17 -10.2595 1.00000
18 -10.0655 1.00000
19 -9.1053 1.00000
20 -8.8681 1.00000
21 -8.0375 1.00000
22 -7.7936 1.00000
23 -7.7373 1.00000
24 -7.3173 1.00000
25 -7.1736 1.00000
26 -4.9794 1.00527
27 -4.4531 0.12512
28 -3.1639 -0.00000
29 -2.0424 -0.00000
30 -0.6297 -0.00000
31 -0.4757 -0.00000
32 -0.2745 -0.00000
33 -0.1419 -0.00000
34 -0.0531 -0.00000
35 0.0598 -0.00000
36 0.1755 -0.00000
37 0.2092 -0.00000
38 0.2617 -0.00000
39 0.2879 -0.00000
40 0.3455 -0.00000
41 0.3862 -0.00000
42 0.4100 -0.00000
43 0.4640 -0.00000
44 0.4824 -0.00000
45 0.4884 -0.00000
46 0.5334 -0.00000
47 0.5715 -0.00000
48 0.5839 -0.00000
49 0.5939 -0.00000
50 0.6218 -0.00000
51 0.6362 -0.00000
52 0.6742 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.010 -0.002 -0.004 0.019 -0.004
27.540 38.438 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.004 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.009 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.009 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.161 -4.570 -1.666 -1.547 -1.677 0.653 0.496 0.665
-4.570 2.579 1.168 0.959 1.182 -0.414 -0.252 -0.425
-1.666 1.168 5.110 -0.423 -0.446 -1.625 0.137 0.216
-1.547 0.959 -0.423 2.587 -0.516 0.137 -0.582 0.167
-1.677 1.182 -0.446 -0.516 4.956 0.215 0.168 -1.546
0.653 -0.414 -1.625 0.137 0.215 0.543 -0.037 -0.089
0.496 -0.252 0.137 -0.582 0.168 -0.037 0.155 -0.047
0.665 -0.425 0.216 0.167 -1.546 -0.089 -0.047 0.508
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.066 0.256 0.057 -0.002 -0.009 -0.003
0.015 0.066 0.154 0.155 0.055 -0.043 -0.002 -0.004
-0.049 0.256 0.155 0.560 0.138 -0.005 -0.050 -0.003
0.017 0.057 0.055 0.138 0.143 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1041.97802 1825.45999 170.69208 190.85238 -316.81301 -354.78828
Hartree 1698.57085 2205.77789 1036.31129 101.25081 -259.56636 -251.08258
E(xc) -214.47345 -213.20753 -214.40632 0.68138 0.04646 -0.41401
Local -3306.87880 -4568.71514 -1801.37954 -285.76192 574.83601 598.61504
n-local -85.89862 -84.51630 -95.19561 -1.56261 -2.97649 -1.37262
augment 13.12888 12.13013 16.51391 0.22043 0.58206 0.27085
Kinetic 849.33949 819.16287 883.09099 -5.66075 3.90989 8.71027
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2894820 -2.9639354 -3.4290582 0.0197287 0.0185673 -0.0613283
in kB -0.4391945 -0.3957292 -0.4578299 0.0026341 0.0024790 -0.0081882
external PRESSURE = -0.4309179 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.100E+03 -.577E+02 -.820E+02 0.101E+03 0.584E+02 0.801E+02 -.707E+00 -.633E+00 0.185E+01 -.714E-03 0.774E-04 0.702E-03
-.514E+02 0.340E+02 0.733E+02 0.499E+02 -.357E+02 -.722E+02 0.154E+01 0.166E+01 -.102E+01 -.177E-02 -.721E-03 0.136E-02
-.118E+03 -.132E+03 0.220E+02 0.119E+03 0.133E+03 -.221E+02 -.696E+00 -.591E+00 0.455E-02 -.283E-02 0.115E-02 -.386E-04
0.710E+02 0.169E+03 -.766E+02 -.753E+02 -.174E+03 0.795E+02 0.435E+01 0.501E+01 -.285E+01 0.290E-03 0.173E-02 -.982E-03
-.457E+02 -.115E+03 0.119E+02 0.466E+02 0.119E+03 -.122E+02 -.907E+00 -.431E+01 0.257E+00 0.623E-03 0.227E-02 0.374E-02
0.112E+03 -.163E+03 -.724E+01 -.115E+03 0.170E+03 0.711E+01 0.305E+01 -.642E+01 0.124E+00 0.292E-02 -.169E-02 0.146E-02
-.186E+02 0.299E+02 0.672E+02 0.191E+02 -.328E+02 -.719E+02 -.462E+00 0.297E+01 0.469E+01 -.196E-03 0.354E-05 0.363E-03
-.463E+02 -.349E+02 0.463E+02 0.495E+02 0.370E+02 -.506E+02 -.320E+01 -.211E+01 0.425E+01 -.455E-03 0.165E-03 0.345E-04
-.188E+02 -.505E+02 -.445E+02 0.186E+02 0.537E+02 0.494E+02 0.202E+00 -.314E+01 -.479E+01 -.534E-03 0.190E-04 -.867E-04
-.217E+02 0.775E+02 -.622E+01 0.243E+02 -.826E+02 0.601E+01 -.252E+01 0.512E+01 0.201E+00 -.117E-03 0.463E-03 -.311E-04
0.173E+02 0.112E+02 -.746E+02 -.183E+02 -.995E+01 0.799E+02 0.977E+00 -.130E+01 -.538E+01 0.106E-04 0.245E-03 -.443E-03
0.646E+02 0.322E+02 0.224E+02 -.696E+02 -.325E+02 -.251E+02 0.497E+01 0.249E+00 0.273E+01 0.442E-03 0.191E-03 0.124E-03
-.599E+02 0.435E+01 0.141E+01 0.648E+02 -.554E+01 -.141E+01 -.494E+01 0.118E+01 0.113E-01 0.539E-03 0.714E-04 0.199E-04
0.787E+01 -.374E+02 0.533E+02 -.868E+01 0.398E+02 -.579E+02 0.796E+00 -.247E+01 0.462E+01 0.129E-03 0.504E-03 -.327E-03
0.661E+01 -.465E+02 -.452E+02 -.730E+01 0.498E+02 0.494E+02 0.678E+00 -.332E+01 -.415E+01 -.179E-03 0.339E-03 0.432E-03
0.763E+02 -.146E+02 0.151E+02 -.818E+02 0.142E+02 -.165E+02 0.552E+01 0.418E+00 0.139E+01 0.206E-03 -.248E-03 0.201E-03
0.117E+02 -.483E+02 -.612E+02 -.114E+02 0.507E+02 0.662E+02 -.371E+00 -.241E+01 -.505E+01 0.521E-03 -.294E-03 0.533E-04
-.727E+01 -.605E+02 0.425E+02 0.978E+01 0.637E+02 -.462E+02 -.252E+01 -.327E+01 0.377E+01 0.465E-03 -.219E-03 0.216E-03
-.157E+03 0.121E+03 0.495E+02 0.183E+03 -.129E+03 -.686E+02 -.262E+02 0.806E+01 0.191E+02 -.506E-04 0.119E-02 0.802E-03
0.122E+03 0.169E+03 -.155E+02 -.143E+03 -.206E+03 0.190E+02 0.210E+02 0.366E+02 -.352E+01 0.903E-03 -.939E-03 0.248E-03
0.138E+03 0.535E+02 -.104E+02 -.155E+03 -.817E+02 0.807E+01 0.166E+02 0.281E+02 0.230E+01 0.515E-02 -.993E-03 0.301E-02
-----------------------------------------------------------------------------------------------
-.173E+02 -.594E+02 -.186E+02 -.284E-13 -.284E-13 -.195E-13 0.173E+02 0.594E+02 0.185E+02 0.536E-02 0.331E-02 0.109E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77643 10.22421 10.71681 -0.012685 0.029886 -0.004711
6.86114 10.93377 9.36927 -0.006629 0.016742 0.029924
7.51030 12.10188 9.48262 -0.021993 -0.060144 -0.030648
5.01123 7.63885 11.24943 0.039597 0.046037 0.003563
24.50133 10.13613 9.67687 0.009490 -0.016184 -0.050800
3.62633 11.94722 10.57242 0.020851 0.029690 0.002993
6.95151 10.35139 8.44279 0.022331 0.002726 -0.009272
8.12082 12.50839 8.67156 -0.002553 0.001415 -0.017707
7.46657 12.70074 10.39593 0.000979 0.020577 0.039093
5.49981 6.65583 11.20921 0.007262 0.014772 -0.009708
4.82550 7.90519 12.30238 -0.007136 -0.020486 0.000373
4.04994 7.59285 10.71662 -0.018684 0.000000 0.001332
25.59253 9.87711 9.67510 0.006169 -0.009009 0.005769
24.33864 10.66281 8.70810 -0.008241 -0.000566 0.018299
24.36593 10.83173 10.53372 -0.007819 0.031724 0.023409
2.56424 11.86311 10.30534 0.000496 -0.005089 0.000654
3.70749 12.41638 11.56693 -0.002739 -0.006332 -0.020132
4.13244 12.58687 9.82900 -0.005378 -0.021506 0.022816
5.88370 8.58722 10.62087 -0.015306 -0.038500 -0.007874
23.81419 8.96822 9.79061 -0.004763 -0.007931 0.003794
4.17342 10.62620 10.58537 0.006750 -0.007821 -0.001168
-----------------------------------------------------------------------------------
total drift: -0.003810 -0.013193 0.003297
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7509214873 eV
energy without entropy= -111.7318826004 energy(sigma->0) = -111.74457519
d Force = 0.3765456E-04[ 0.546E-05, 0.699E-04] d Energy = 0.9133788E-04-0.537E-04
d Force =-0.1923558E+00[-0.191E+00,-0.194E+00] d Ewald =-0.1923561E+00 0.324E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1076103E-03 (-0.2524737E-01)
number of electron 54.0000071 magnetization 1.7403935
augmentation part 2.3906431 magnetization 0.1666121
free energy = -0.111751025258E+03 energy without entropy= -0.111733121892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1641764E-03 (-0.4404045E-03)
number of electron 54.0000071 magnetization 1.7397145
augmentation part 2.3940791 magnetization 0.1995168
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3017
0.3017
free energy = -0.111751189434E+03 energy without entropy= -0.111728975933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8643190E-04 (-0.5185875E-04)
number of electron 54.0000071 magnetization 1.7393891
augmentation part 2.3919085 magnetization 0.1773806
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7825
1.2226 0.3425
free energy = -0.111751103002E+03 energy without entropy= -0.111731990295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1697256E-03 (-0.2092977E-04)
number of electron 54.0000071 magnetization 1.7403387
augmentation part 2.3890886 magnetization 0.1450754
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8237
1.5492 0.4609 0.4609
free energy = -0.111751272728E+03 energy without entropy= -0.111736095707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2784546E-03 (-0.3355981E-04)
number of electron 54.0000071 magnetization 1.7399773
augmentation part 2.3932788 magnetization 0.1948146
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9805
2.3323 0.8112 0.3893 0.3893
free energy = -0.111750994273E+03 energy without entropy= -0.111729582360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2117747E-03 (-0.8318613E-05)
number of electron 54.0000071 magnetization 1.7399361
augmentation part 2.3918184 magnetization 0.1782233
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9547
2.3882 0.8590 0.7307 0.3979 0.3979
free energy = -0.111751206048E+03 energy without entropy= -0.111731824300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6298816E-04 (-0.9507678E-06)
number of electron 54.0000071 magnetization 1.7399614
augmentation part 2.3915695 magnetization 0.1748556
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
2.3768 1.1162 1.1162 0.3978 0.3978 0.6533
free energy = -0.111751269036E+03 energy without entropy= -0.111732310692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1491461E-04 (-0.2477751E-06)
number of electron 54.0000071 magnetization 1.7399716
augmentation part 2.3916501 magnetization 0.1755028
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
2.4904 2.0024 0.3978 0.3978 1.0884 0.8653 0.6542
free energy = -0.111751283951E+03 energy without entropy= -0.111732237716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5418578E-05 (-0.1214500E-06)
number of electron 54.0000071 magnetization 1.7399716
augmentation part 2.3916501 magnetization 0.1755028
free energy = -0.111751289370E+03 energy without entropy= -0.111732236822E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3613 2 -59.1319 3 -59.3996 4 -60.0032 5 -59.2630
6 -60.1061 7 -42.5314 8 -42.5635 9 -42.5717 10 -42.2663
11 -42.3118 12 -42.2251 13 -42.1571 14 -41.4994 15 -41.4484
16 -42.3639 17 -42.3635 18 -42.3637 19 -81.0652 20 -79.6852
21 -81.1114
E-fermi : -4.5559 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 -25.9390 1.00000
2 -25.4774 1.00000
3 -24.4444 1.00000
4 -19.3845 1.00000
5 -17.5461 1.00000
6 -17.1649 1.00000
7 -15.7094 1.00000
8 -14.7477 1.00000
9 -13.3747 1.00000
10 -12.2612 1.00000
11 -11.9343 1.00000
12 -11.4317 1.00000
13 -11.3605 1.00000
14 -11.1740 1.00000
15 -10.9340 1.00000
16 -10.7172 1.00000
17 -10.4030 1.00000
18 -10.3513 1.00000
19 -9.5388 1.00000
20 -9.0606 1.00000
21 -8.2196 1.00000
22 -7.8727 1.00000
23 -7.8302 1.00000
24 -7.3697 1.00000
25 -7.2670 1.00000
26 -6.4417 1.00000
27 -5.3866 1.00000
28 -4.6559 0.87000
29 -2.1236 -0.00000
30 -0.7454 -0.00000
31 -0.5813 -0.00000
32 -0.3324 -0.00000
33 -0.2254 -0.00000
34 -0.1055 -0.00000
35 -0.0948 -0.00000
36 0.1396 -0.00000
37 0.1695 -0.00000
38 0.2381 -0.00000
39 0.2742 -0.00000
40 0.3122 -0.00000
41 0.3493 -0.00000
42 0.3583 -0.00000
43 0.4251 -0.00000
44 0.4764 -0.00000
45 0.4872 -0.00000
46 0.5377 -0.00000
47 0.5694 -0.00000
48 0.5824 -0.00000
49 0.5966 -0.00000
50 0.6201 -0.00000
51 0.6306 -0.00000
52 0.6738 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8469 1.00000
2 -25.3873 1.00000
3 -23.5522 1.00000
4 -19.3411 1.00000
5 -17.5169 1.00000
6 -17.1449 1.00000
7 -15.3833 1.00000
8 -14.6755 1.00000
9 -13.2744 1.00000
10 -12.2125 1.00000
11 -11.8696 1.00000
12 -11.3725 1.00000
13 -11.3316 1.00000
14 -11.1371 1.00000
15 -10.9185 1.00000
16 -10.3515 1.00000
17 -10.2566 1.00000
18 -10.0666 1.00000
19 -9.1085 1.00000
20 -8.8710 1.00000
21 -8.0352 1.00000
22 -7.7913 1.00000
23 -7.7406 1.00000
24 -7.3173 1.00000
25 -7.1739 1.00000
26 -4.9824 1.00510
27 -4.4541 0.12490
28 -3.1653 -0.00000
29 -2.0412 -0.00000
30 -0.6324 -0.00000
31 -0.4662 -0.00000
32 -0.2741 -0.00000
33 -0.1387 -0.00000
34 -0.0512 -0.00000
35 0.0646 -0.00000
36 0.1691 -0.00000
37 0.2082 -0.00000
38 0.2587 -0.00000
39 0.2931 -0.00000
40 0.3355 -0.00000
41 0.3894 -0.00000
42 0.4073 -0.00000
43 0.4608 -0.00000
44 0.4780 -0.00000
45 0.4889 -0.00000
46 0.5235 -0.00000
47 0.5663 -0.00000
48 0.5800 -0.00000
49 0.5845 -0.00000
50 0.6111 -0.00000
51 0.6299 -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
19.734 27.540 -0.002 0.010 -0.002 -0.003 0.019 -0.004
27.540 38.438 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.239
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.156 -4.567 -1.647 -1.549 -1.686 0.645 0.497 0.668
-4.567 2.577 1.156 0.960 1.188 -0.410 -0.253 -0.427
-1.647 1.156 5.095 -0.423 -0.445 -1.619 0.138 0.215
-1.549 0.960 -0.423 2.589 -0.518 0.137 -0.582 0.167
-1.686 1.188 -0.445 -0.518 4.964 0.215 0.168 -1.549
0.645 -0.410 -1.619 0.137 0.215 0.541 -0.037 -0.089
0.497 -0.253 0.138 -0.582 0.168 -0.037 0.155 -0.047
0.668 -0.427 0.215 0.167 -1.549 -0.089 -0.047 0.510
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.065 0.256 0.057 -0.001 -0.009 -0.003
0.015 0.065 0.153 0.155 0.055 -0.043 -0.002 -0.004
-0.049 0.256 0.155 0.561 0.139 -0.005 -0.050 -0.003
0.017 0.057 0.055 0.139 0.144 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1040.94361 1827.25016 170.61132 190.95243 -316.86057 -356.06317
Hartree 1697.73340 2207.16930 1036.42369 101.31090 -259.42149 -251.79842
E(xc) -214.48147 -213.20662 -214.41224 0.68012 0.04605 -0.41671
Local -3305.00399 -4571.86864 -1801.43310 -285.88563 574.67929 600.53620
n-local -85.87277 -84.55654 -95.18611 -1.56215 -2.97051 -1.36467
augment 13.12524 12.13160 16.51053 0.21758 0.58160 0.27019
Kinetic 849.39615 819.15639 883.13984 -5.65690 3.91402 8.77507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2156912 -2.9802057 -3.4019341 0.0563431 -0.0316215 -0.0615035
in kB -0.4293423 -0.3979015 -0.4542085 0.0075226 -0.0042219 -0.0082116
external PRESSURE = -0.4271508 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.100E+03 -.574E+02 -.821E+02 0.101E+03 0.581E+02 0.802E+02 -.676E+00 -.703E+00 0.185E+01 -.262E-03 0.104E-02 -.514E-04
-.516E+02 0.342E+02 0.732E+02 0.501E+02 -.359E+02 -.721E+02 0.155E+01 0.166E+01 -.104E+01 -.188E-03 0.349E-03 0.567E-04
-.118E+03 -.132E+03 0.222E+02 0.119E+03 0.133E+03 -.222E+02 -.696E+00 -.575E+00 0.219E-01 -.106E-03 0.192E-03 0.132E-03
0.712E+02 0.169E+03 -.766E+02 -.755E+02 -.174E+03 0.795E+02 0.435E+01 0.500E+01 -.284E+01 -.115E-03 0.896E-03 0.490E-04
-.455E+02 -.115E+03 0.118E+02 0.464E+02 0.120E+03 -.121E+02 -.901E+00 -.430E+01 0.263E+00 0.284E-03 0.449E-03 -.749E-05
0.112E+03 -.163E+03 -.736E+01 -.115E+03 0.170E+03 0.724E+01 0.304E+01 -.644E+01 0.127E+00 0.551E-04 0.265E-03 0.496E-04
-.188E+02 0.299E+02 0.671E+02 0.192E+02 -.329E+02 -.718E+02 -.476E+00 0.297E+01 0.469E+01 -.654E-05 0.172E-03 0.661E-04
-.462E+02 -.350E+02 0.464E+02 0.494E+02 0.371E+02 -.507E+02 -.320E+01 -.212E+01 0.425E+01 -.612E-04 0.318E-04 0.230E-04
-.188E+02 -.506E+02 -.445E+02 0.186E+02 0.537E+02 0.493E+02 0.206E+00 -.314E+01 -.477E+01 -.109E-03 0.502E-04 0.988E-05
-.215E+02 0.776E+02 -.589E+01 0.240E+02 -.827E+02 0.565E+01 -.250E+01 0.513E+01 0.229E+00 0.371E-04 0.811E-05 0.784E-05
0.170E+02 0.114E+02 -.747E+02 -.180E+02 -.102E+02 0.801E+02 0.957E+00 -.127E+01 -.539E+01 -.528E-04 0.235E-03 0.108E-03
0.648E+02 0.319E+02 0.221E+02 -.698E+02 -.322E+02 -.248E+02 0.498E+01 0.217E+00 0.271E+01 -.135E-03 0.213E-03 -.378E-04
-.599E+02 0.434E+01 0.145E+01 0.648E+02 -.553E+01 -.145E+01 -.494E+01 0.118E+01 0.155E-01 0.802E-05 0.573E-04 -.224E-04
0.787E+01 -.373E+02 0.533E+02 -.868E+01 0.398E+02 -.579E+02 0.794E+00 -.247E+01 0.462E+01 -.862E-05 0.610E-04 -.714E-04
0.659E+01 -.465E+02 -.451E+02 -.727E+01 0.498E+02 0.493E+02 0.672E+00 -.331E+01 -.413E+01 0.188E-04 0.337E-05 -.588E-04
0.763E+02 -.147E+02 0.153E+02 -.818E+02 0.142E+02 -.167E+02 0.552E+01 0.418E+00 0.141E+01 0.233E-03 0.694E-04 0.815E-04
0.120E+02 -.482E+02 -.613E+02 -.116E+02 0.506E+02 0.663E+02 -.349E+00 -.240E+01 -.506E+01 0.298E-04 0.226E-04 -.117E-03
-.745E+01 -.606E+02 0.423E+02 0.999E+01 0.639E+02 -.460E+02 -.254E+01 -.329E+01 0.377E+01 -.857E-05 -.197E-05 0.138E-03
-.157E+03 0.121E+03 0.497E+02 0.183E+03 -.129E+03 -.688E+02 -.262E+02 0.805E+01 0.191E+02 0.592E-04 0.250E-02 -.690E-04
0.121E+03 0.169E+03 -.156E+02 -.142E+03 -.206E+03 0.191E+02 0.210E+02 0.366E+02 -.352E+01 -.258E-03 0.547E-03 -.255E-03
0.139E+03 0.535E+02 -.104E+02 -.155E+03 -.816E+02 0.813E+01 0.167E+02 0.281E+02 0.232E+01 -.895E-03 0.176E-02 -.199E-03
-----------------------------------------------------------------------------------------------
-.172E+02 -.594E+02 -.186E+02 -.568E-13 0.426E-13 -.160E-13 0.172E+02 0.594E+02 0.186E+02 -.148E-02 0.892E-02 -.168E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77786 10.22403 10.71736 0.000526 -0.014770 -0.000495
6.86155 10.93375 9.36988 -0.009153 -0.006404 0.008544
7.50759 12.10322 9.48130 -0.017231 -0.025966 0.002016
5.01114 7.63930 11.24873 0.024081 0.027397 -0.000411
24.49973 10.13538 9.67620 0.011378 0.007354 -0.026899
3.62937 11.94729 10.57418 -0.003071 -0.000321 0.002391
6.95455 10.35076 8.44372 0.016894 0.003318 -0.001202
8.11670 12.51044 8.67007 0.004998 0.004614 -0.027671
7.46276 12.70336 10.39445 0.000530 0.011582 0.022374
5.49561 6.65475 11.20300 0.007331 0.004857 -0.013245
4.82991 7.90056 12.30321 -0.004166 -0.008486 0.017291
4.04714 7.59944 10.72035 -0.019279 -0.004353 -0.002850
25.59082 9.87598 9.67361 0.009551 -0.005071 0.008195
24.33728 10.66177 8.70709 -0.011510 -0.002079 0.019795
24.36477 10.83289 10.53351 -0.004778 0.000020 -0.007341
2.56802 11.86329 10.30320 0.007789 0.000724 -0.001439
3.70622 12.41441 11.56931 0.002622 -0.002623 -0.001840
4.13857 12.58748 9.83455 0.002793 -0.008083 0.005031
5.88454 8.58570 10.62062 -0.002589 0.013747 -0.010750
23.81397 8.96687 9.79015 -0.009173 -0.002972 0.006708
4.17539 10.62543 10.58651 -0.007544 0.007514 0.001798
-----------------------------------------------------------------------------------
total drift: -0.003217 -0.010274 0.004638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7512893695 eV
energy without entropy= -111.7322368218 energy(sigma->0) = -111.74493852
d Force = 0.3490599E-03[ 0.200E-03, 0.499E-03] d Energy = 0.3678822E-03-0.188E-04
d Force =-0.6749978E+00[-0.666E+00,-0.684E+00] d Ewald =-0.6750018E+00 0.397E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000368 1 .order -0.000349 -0.000499 -0.000200
(g-gl).g = 0.111E-02 g.g = 0.121E-02 gl.gl = 0.115E-02
g(Force) = 0.121E-02 g(Stress)= 0.000E+00 ortho = 0.303E-04
gamma = 0.97276
trial = 0.40351
opt step = 0.67299 (harmonic = 0.67299) maximal distance =0.01099735
next E = -111.751337 (d E = -0.00042)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3713974E-04 (-0.1126015E-01)
number of electron 54.0000075 magnetization 1.7404613
augmentation part 2.3910066 magnetization 0.1695711
free energy = -0.111751246811E+03 energy without entropy= -0.111732925776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6845814E-04 (-0.1956256E-03)
number of electron 54.0000075 magnetization 1.7400118
augmentation part 2.3932779 magnetization 0.1914880
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3011
0.3011
free energy = -0.111751315269E+03 energy without entropy= -0.111730106753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4579921E-04 (-0.2292192E-04)
number of electron 54.0000075 magnetization 1.7397935
augmentation part 2.3918452 magnetization 0.1769021
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7838
1.2233 0.3442
free energy = -0.111751269470E+03 energy without entropy= -0.111732123559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7805346E-04 (-0.9535442E-05)
number of electron 54.0000074 magnetization 1.7404330
augmentation part 2.3899297 magnetization 0.1548448
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8195
1.5407 0.4589 0.4589
free energy = -0.111751347524E+03 energy without entropy= -0.111734864043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1338706E-03 (-0.1520346E-04)
number of electron 54.0000075 magnetization 1.7402017
augmentation part 2.3927401 magnetization 0.1882136
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9747
2.3127 0.8086 0.3888 0.3888
free energy = -0.111751213653E+03 energy without entropy= -0.111730569055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1066646E-03 (-0.3827875E-05)
number of electron 54.0000075 magnetization 1.7401779
augmentation part 2.3917883 magnetization 0.1774331
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9345
2.3441 0.8282 0.7057 0.3972 0.3972
free energy = -0.111751320318E+03 energy without entropy= -0.111732005102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 7) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2945715E-04 (-0.4686015E-06)
number of electron 54.0000075 magnetization 1.7401847
augmentation part 2.3916295 magnetization 0.1753098
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8623
2.3274 0.3968 0.3968 0.7314 0.7314 0.5899
free energy = -0.111751349775E+03 energy without entropy= -0.111732299966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5104187E-05 (-0.7892448E-07)
number of electron 54.0000075 magnetization 1.7401847
augmentation part 2.3916295 magnetization 0.1753098
free energy = -0.111751354879E+03 energy without entropy= -0.111732286207E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3614 2 -59.1317 3 -59.3996 4 -59.9982 5 -59.2659
6 -60.1068 7 -42.5298 8 -42.5664 9 -42.5683 10 -42.2635
11 -42.3103 12 -42.2205 13 -42.1585 14 -41.5003 15 -41.4415
16 -42.3640 17 -42.3680 18 -42.3704 19 -81.0623 20 -79.6871
21 -81.1134
E-fermi : -4.5565 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 -25.9396 1.00000
2 -25.4776 1.00000
3 -24.4469 1.00000
4 -19.3870 1.00000
5 -17.5461 1.00000
6 -17.1642 1.00000
7 -15.7083 1.00000
8 -14.7472 1.00000
9 -13.3755 1.00000
10 -12.2618 1.00000
11 -11.9363 1.00000
12 -11.4314 1.00000
13 -11.3614 1.00000
14 -11.1726 1.00000
15 -10.9333 1.00000
16 -10.7184 1.00000
17 -10.4017 1.00000
18 -10.3495 1.00000
19 -9.5408 1.00000
20 -9.0620 1.00000
21 -8.2189 1.00000
22 -7.8714 1.00000
23 -7.8313 1.00000
24 -7.3691 1.00000
25 -7.2675 1.00000
26 -6.4419 1.00000
27 -5.3885 1.00000
28 -4.6566 0.87022
29 -2.1231 -0.00000
30 -0.7463 -0.00000
31 -0.5778 -0.00000
32 -0.3312 -0.00000
33 -0.2239 -0.00000
34 -0.1026 -0.00000
35 -0.0914 -0.00000
36 0.1384 -0.00000
37 0.1713 -0.00000
38 0.2393 -0.00000
39 0.2757 -0.00000
40 0.3132 -0.00000
41 0.3500 -0.00000
42 0.3603 -0.00000
43 0.4286 -0.00000
44 0.4810 -0.00000
45 0.4895 -0.00000
46 0.5408 -0.00000
47 0.5722 -0.00000
48 0.5832 -0.00000
49 0.5960 -0.00000
50 0.6174 -0.00000
51 0.6320 -0.00000
52 0.6716 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8475 1.00000
2 -25.3876 1.00000
3 -23.5548 1.00000
4 -19.3436 1.00000
5 -17.5169 1.00000
6 -17.1442 1.00000
7 -15.3821 1.00000
8 -14.6749 1.00000
9 -13.2753 1.00000
10 -12.2131 1.00000
11 -11.8716 1.00000
12 -11.3730 1.00000
13 -11.3320 1.00000
14 -11.1354 1.00000
15 -10.9178 1.00000
16 -10.3501 1.00000
17 -10.2547 1.00000
18 -10.0675 1.00000
19 -9.1104 1.00000
20 -8.8730 1.00000
21 -8.0336 1.00000
22 -7.7895 1.00000
23 -7.7427 1.00000
24 -7.3173 1.00000
25 -7.1737 1.00000
26 -4.9842 1.00498
27 -4.4546 0.12480
28 -3.1660 -0.00000
29 -2.0403 -0.00000
30 -0.6338 -0.00000
31 -0.4642 -0.00000
32 -0.2754 -0.00000
33 -0.1386 -0.00000
34 -0.0521 -0.00000
35 0.0627 -0.00000
36 0.1670 -0.00000
37 0.2063 -0.00000
38 0.2576 -0.00000
39 0.2914 -0.00000
40 0.3328 -0.00000
41 0.3866 -0.00000
42 0.4022 -0.00000
43 0.4593 -0.00000
44 0.4747 -0.00000
45 0.4866 -0.00000
46 0.5209 -0.00000
47 0.5630 -0.00000
48 0.5774 -0.00000
49 0.5793 -0.00000
50 0.6081 -0.00000
51 0.6287 -0.00000
52 0.6700 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.010 -0.002 -0.003 0.019 -0.004
27.540 38.438 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.010 0.015 0.003 4.377 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.125 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.125 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.153 -4.565 -1.634 -1.551 -1.693 0.640 0.497 0.671
-4.565 2.575 1.149 0.961 1.192 -0.407 -0.253 -0.428
-1.634 1.149 5.085 -0.423 -0.444 -1.616 0.138 0.215
-1.551 0.961 -0.423 2.590 -0.519 0.137 -0.582 0.168
-1.693 1.192 -0.444 -0.519 4.970 0.214 0.169 -1.551
0.640 -0.407 -1.616 0.137 0.214 0.540 -0.037 -0.089
0.497 -0.253 0.138 -0.582 0.169 -0.037 0.155 -0.047
0.671 -0.428 0.215 0.168 -1.551 -0.089 -0.047 0.510
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.065 0.256 0.057 -0.001 -0.009 -0.003
0.015 0.065 0.153 0.154 0.055 -0.043 -0.002 -0.004
-0.049 0.256 0.154 0.561 0.139 -0.005 -0.050 -0.003
0.017 0.057 0.055 0.139 0.144 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1040.25086 1828.43970 170.55577 191.01557 -316.89217 -356.91363
Hartree 1697.17244 2208.08337 1036.49035 101.34807 -259.31658 -252.28141
E(xc) -214.48672 -213.20586 -214.41609 0.67923 0.04588 -0.41868
Local -3303.75245 -4573.95539 -1801.45889 -285.96008 574.55899 601.83436
n-local -85.85204 -84.58354 -95.17752 -1.56038 -2.96771 -1.35644
augment 13.12254 12.13240 16.50761 0.21553 0.58204 0.26829
Kinetic 849.42914 819.14943 883.16393 -5.65519 3.92391 8.80535
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1720857 -2.9957423 -3.3906989 0.0827609 -0.0656421 -0.0621691
in kB -0.4235203 -0.3999759 -0.4527084 0.0110498 -0.0087642 -0.0083005
external PRESSURE = -0.4254015 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.100E+03 -.572E+02 -.821E+02 0.101E+03 0.579E+02 0.803E+02 -.654E+00 -.750E+00 0.186E+01 -.815E-03 0.203E-02 -.155E-03
-.518E+02 0.344E+02 0.731E+02 0.502E+02 -.361E+02 -.721E+02 0.155E+01 0.166E+01 -.105E+01 -.395E-03 0.203E-02 -.127E-03
-.118E+03 -.133E+03 0.223E+02 0.119E+03 0.133E+03 -.223E+02 -.696E+00 -.565E+00 0.346E-01 -.327E-02 0.203E-02 -.148E-02
0.714E+02 0.169E+03 -.766E+02 -.757E+02 -.174E+03 0.795E+02 0.435E+01 0.499E+01 -.284E+01 -.141E-03 0.145E-02 -.534E-03
-.453E+02 -.116E+03 0.117E+02 0.462E+02 0.120E+03 -.120E+02 -.896E+00 -.430E+01 0.267E+00 -.168E-02 -.183E-02 -.358E-02
0.112E+03 -.163E+03 -.744E+01 -.115E+03 0.170E+03 0.732E+01 0.303E+01 -.645E+01 0.127E+00 0.193E-02 0.156E-02 0.127E-02
-.189E+02 0.300E+02 0.671E+02 0.194E+02 -.329E+02 -.718E+02 -.485E+00 0.297E+01 0.468E+01 0.203E-04 0.339E-03 -.132E-04
-.462E+02 -.350E+02 0.464E+02 0.494E+02 0.372E+02 -.507E+02 -.319E+01 -.213E+01 0.426E+01 -.563E-03 0.264E-03 -.111E-03
-.187E+02 -.506E+02 -.444E+02 0.185E+02 0.538E+02 0.492E+02 0.209E+00 -.314E+01 -.477E+01 -.606E-03 0.309E-03 -.281E-03
-.213E+02 0.777E+02 -.567E+01 0.238E+02 -.828E+02 0.541E+01 -.249E+01 0.514E+01 0.248E+00 0.203E-04 0.273E-03 0.368E-04
0.169E+02 0.116E+02 -.747E+02 -.178E+02 -.103E+02 0.801E+02 0.943E+00 -.125E+01 -.540E+01 -.151E-03 0.315E-03 -.138E-03
0.650E+02 0.318E+02 0.219E+02 -.700E+02 -.320E+02 -.246E+02 0.499E+01 0.195E+00 0.269E+01 0.100E-03 0.232E-03 0.428E-06
-.599E+02 0.434E+01 0.148E+01 0.648E+02 -.553E+01 -.148E+01 -.494E+01 0.119E+01 0.182E-01 -.153E-03 -.169E-03 -.132E-03
0.787E+01 -.373E+02 0.533E+02 -.868E+01 0.398E+02 -.579E+02 0.792E+00 -.247E+01 0.462E+01 -.331E-03 -.241E-03 -.223E-03
0.658E+01 -.465E+02 -.451E+02 -.725E+01 0.497E+02 0.492E+02 0.668E+00 -.330E+01 -.411E+01 -.231E-04 -.106E-03 -.231E-03
0.763E+02 -.147E+02 0.155E+02 -.817E+02 0.143E+02 -.169E+02 0.551E+01 0.419E+00 0.142E+01 0.703E-04 0.171E-03 0.192E-03
0.121E+02 -.482E+02 -.613E+02 -.118E+02 0.506E+02 0.664E+02 -.334E+00 -.240E+01 -.507E+01 0.314E-03 0.126E-03 -.126E-03
-.757E+01 -.607E+02 0.421E+02 0.101E+02 0.640E+02 -.459E+02 -.255E+01 -.330E+01 0.376E+01 0.254E-03 0.128E-03 0.231E-03
-.157E+03 0.121E+03 0.498E+02 0.184E+03 -.129E+03 -.690E+02 -.262E+02 0.804E+01 0.192E+02 -.163E-03 -.169E-02 -.434E-03
0.121E+03 0.170E+03 -.156E+02 -.142E+03 -.206E+03 0.191E+02 0.209E+02 0.366E+02 -.352E+01 0.744E-03 -.106E-02 -.149E-02
0.139E+03 0.534E+02 -.105E+02 -.156E+03 -.816E+02 0.817E+01 0.168E+02 0.281E+02 0.233E+01 0.265E-02 0.193E-02 0.200E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.593E+02 -.187E+02 0.000E+00 -.568E-13 -.355E-14 0.172E+02 0.593E+02 0.187E+02 -.219E-02 0.809E-02 -.531E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77881 10.22390 10.71772 0.010082 -0.045403 0.001441
6.86183 10.93374 9.37028 -0.010301 -0.021608 -0.005855
7.50579 12.10411 9.48042 -0.014368 -0.004355 0.025167
5.01107 7.63959 11.24827 0.012709 0.014537 -0.002663
24.49866 10.13488 9.67574 0.013450 0.023083 -0.009906
3.63140 11.94734 10.57535 -0.017758 -0.020625 0.000215
6.95657 10.35035 8.44434 0.013006 0.003987 0.004302
8.11395 12.51181 8.66907 0.010346 0.006722 -0.034180
7.46022 12.70511 10.39346 0.000332 0.005515 0.011438
5.49281 6.65403 11.19885 0.006861 -0.001139 -0.015514
4.83286 7.89746 12.30377 -0.002205 -0.000676 0.028257
4.04528 7.60385 10.72284 -0.019150 -0.007162 -0.005134
25.58968 9.87522 9.67262 0.011490 -0.002158 0.009478
24.33636 10.66107 8.70641 -0.013562 -0.003455 0.021158
24.36400 10.83367 10.53336 -0.003113 -0.020438 -0.027768
2.57055 11.86341 10.30177 0.013002 0.004774 -0.002663
3.70537 12.41309 11.57090 0.005842 -0.000119 0.010059
4.14267 12.58789 9.83825 0.007762 0.000840 -0.006554
5.88511 8.58468 10.62046 0.005956 0.049408 -0.013171
23.81382 8.96597 9.78984 -0.012748 0.000555 0.008184
4.17671 10.62492 10.58727 -0.017634 0.017717 0.003710
-----------------------------------------------------------------------------------
total drift: 0.000065 -0.010850 0.004780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7513548790 eV
energy without entropy= -111.7322862070 energy(sigma->0) = -111.74499865
d Force = 0.6498178E-04[-0.335E-05, 0.133E-03] d Energy = 0.6550942E-04-0.528E-06
d Force =-0.4412461E+00[-0.437E+00,-0.445E+00] d Ewald =-0.4412471E+00 0.105E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1067620E-03 (-0.1490554E-01)
number of electron 54.0000079 magnetization 1.7407419
augmentation part 2.3906331 magnetization 0.1688480
free energy = -0.111751456537E+03 energy without entropy= -0.111733208868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6100588E-04 (-0.2532401E-03)
number of electron 54.0000079 magnetization 1.7402031
augmentation part 2.3935872 magnetization 0.1946567
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3060
0.3060
free energy = -0.111751517543E+03 energy without entropy= -0.111729857024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5672898E-04 (-0.3164955E-04)
number of electron 54.0000079 magnetization 1.7398553
augmentation part 2.3919366 magnetization 0.1779586
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8196
1.2883 0.3508
free energy = -0.111751460814E+03 energy without entropy= -0.111732146629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.9860022E-04 (-0.1620121E-04)
number of electron 54.0000079 magnetization 1.7406067
augmentation part 2.3892944 magnetization 0.1488286
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8477
1.6493 0.4468 0.4468
free energy = -0.111751559414E+03 energy without entropy= -0.111735813482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2073895E-03 (-0.2221941E-04)
number of electron 54.0000079 magnetization 1.7403578
augmentation part 2.3925952 magnetization 0.1880261
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9808
2.3710 0.7698 0.3911 0.3911
free energy = -0.111751352024E+03 energy without entropy= -0.111730683897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1961874E-03 (-0.4559524E-05)
number of electron 54.0000079 magnetization 1.7403490
augmentation part 2.3916149 magnetization 0.1763106
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9585
2.3855 0.8068 0.8068 0.3967 0.3967
free energy = -0.111751548212E+03 energy without entropy= -0.111732326799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 7) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2812297E-04 (-0.6247367E-06)
number of electron 54.0000079 magnetization 1.7403912
augmentation part 2.3915307 magnetization 0.1746118
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0381
2.3964 1.4377 0.3963 0.3963 0.9318 0.6704
free energy = -0.111751576335E+03 energy without entropy= -0.111732575439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.7672028E-05 (-0.1467685E-06)
number of electron 54.0000079 magnetization 1.7403912
augmentation part 2.3915307 magnetization 0.1746118
free energy = -0.111751584007E+03 energy without entropy= -0.111732391944E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3602 2 -59.1305 3 -59.4008 4 -60.0002 5 -59.2659
6 -60.1046 7 -42.5312 8 -42.5573 9 -42.5662 10 -42.2619
11 -42.3080 12 -42.2140 13 -42.1574 14 -41.5063 15 -41.4406
16 -42.3667 17 -42.3665 18 -42.3688 19 -81.0683 20 -79.6880
21 -81.1122
E-fermi : -4.5565 XC(G=0): -0.2776 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9443 1.00000
2 -25.4828 1.00000
3 -24.4423 1.00000
4 -19.3868 1.00000
5 -17.5460 1.00000
6 -17.1644 1.00000
7 -15.7099 1.00000
8 -14.7448 1.00000
9 -13.3776 1.00000
10 -12.2663 1.00000
11 -11.9355 1.00000
12 -11.4302 1.00000
13 -11.3625 1.00000
14 -11.1707 1.00000
15 -10.9335 1.00000
16 -10.7185 1.00000
17 -10.4004 1.00000
18 -10.3488 1.00000
19 -9.5395 1.00000
20 -9.0614 1.00000
21 -8.2204 1.00000
22 -7.8731 1.00000
23 -7.8311 1.00000
24 -7.3708 1.00000
25 -7.2670 1.00000
26 -6.4438 1.00000
27 -5.3906 1.00000
28 -4.6565 0.87000
29 -2.1226 -0.00000
30 -0.7458 -0.00000
31 -0.5781 -0.00000
32 -0.3321 -0.00000
33 -0.2252 -0.00000
34 -0.1049 -0.00000
35 -0.0899 -0.00000
36 0.1388 -0.00000
37 0.1685 -0.00000
38 0.2382 -0.00000
39 0.2750 -0.00000
40 0.3108 -0.00000
41 0.3527 -0.00000
42 0.3581 -0.00000
43 0.4252 -0.00000
44 0.4812 -0.00000
45 0.4924 -0.00000
46 0.5441 -0.00000
47 0.5689 -0.00000
48 0.5891 -0.00000
49 0.5992 -0.00000
50 0.6170 -0.00000
51 0.6336 -0.00000
52 0.6697 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8523 1.00000
2 -25.3926 1.00000
3 -23.5492 1.00000
4 -19.3434 1.00000
5 -17.5167 1.00000
6 -17.1444 1.00000
7 -15.3838 1.00000
8 -14.6726 1.00000
9 -13.2775 1.00000
10 -12.2176 1.00000
11 -11.8708 1.00000
12 -11.3718 1.00000
13 -11.3328 1.00000
14 -11.1334 1.00000
15 -10.9178 1.00000
16 -10.3487 1.00000
17 -10.2540 1.00000
18 -10.0684 1.00000
19 -9.1090 1.00000
20 -8.8724 1.00000
21 -8.0360 1.00000
22 -7.7914 1.00000
23 -7.7415 1.00000
24 -7.3187 1.00000
25 -7.1735 1.00000
26 -4.9858 1.00484
27 -4.4548 0.12517
28 -3.1657 -0.00000
29 -2.0395 -0.00000
30 -0.6297 -0.00000
31 -0.4652 -0.00000
32 -0.2732 -0.00000
33 -0.1370 -0.00000
34 -0.0500 -0.00000
35 0.0633 -0.00000
36 0.1728 -0.00000
37 0.2143 -0.00000
38 0.2576 -0.00000
39 0.2947 -0.00000
40 0.3398 -0.00000
41 0.3907 -0.00000
42 0.4091 -0.00000
43 0.4664 -0.00000
44 0.4772 -0.00000
45 0.4948 -0.00000
46 0.5325 -0.00000
47 0.5675 -0.00000
48 0.5804 -0.00000
49 0.5864 -0.00000
50 0.6130 -0.00000
51 0.6370 -0.00000
52 0.6738 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.019 -0.004
27.540 38.439 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.164 -4.572 -1.645 -1.554 -1.688 0.645 0.498 0.669
-4.572 2.579 1.155 0.963 1.189 -0.409 -0.254 -0.427
-1.645 1.155 5.099 -0.421 -0.444 -1.621 0.137 0.215
-1.554 0.963 -0.421 2.593 -0.521 0.136 -0.583 0.168
-1.688 1.189 -0.444 -0.521 4.966 0.214 0.169 -1.550
0.645 -0.409 -1.621 0.136 0.214 0.542 -0.037 -0.089
0.498 -0.254 0.137 -0.583 0.169 -0.037 0.155 -0.048
0.669 -0.427 0.215 0.168 -1.550 -0.089 -0.048 0.510
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.065 0.256 0.058 -0.001 -0.009 -0.003
0.015 0.065 0.153 0.154 0.055 -0.043 -0.002 -0.004
-0.050 0.256 0.154 0.561 0.139 -0.005 -0.050 -0.003
0.017 0.058 0.055 0.139 0.144 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.003 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1039.16124 1830.14149 170.50513 190.66117 -316.84612 -357.81776
Hartree 1696.60876 2209.07505 1036.59794 101.29063 -259.23243 -252.81984
E(xc) -214.48774 -213.20334 -214.41578 0.67721 0.04521 -0.42025
Local -3302.14781 -4576.58152 -1801.54809 -285.59064 574.43986 603.20395
n-local -85.85419 -84.56502 -95.16955 -1.54633 -2.95829 -1.36883
augment 13.12347 12.13211 16.50874 0.21472 0.57908 0.27307
Kinetic 849.45379 819.11089 883.17268 -5.63504 3.90542 8.90334
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1983240 -2.9461948 -3.4047817 0.0717198 -0.0672627 -0.0463154
in kB -0.4270235 -0.3933605 -0.4545887 0.0095756 -0.0089806 -0.0061838
external PRESSURE = -0.4249909 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.572E+02 -.822E+02 0.101E+03 0.579E+02 0.804E+02 -.668E+00 -.703E+00 0.188E+01 0.409E-03 0.849E-03 0.116E-02
-.520E+02 0.345E+02 0.731E+02 0.504E+02 -.362E+02 -.720E+02 0.156E+01 0.168E+01 -.105E+01 -.925E-03 -.327E-03 0.217E-02
-.118E+03 -.133E+03 0.224E+02 0.118E+03 0.133E+03 -.225E+02 -.684E+00 -.552E+00 0.259E-01 -.237E-02 -.613E-03 0.638E-03
0.715E+02 0.169E+03 -.766E+02 -.758E+02 -.174E+03 0.794E+02 0.435E+01 0.498E+01 -.284E+01 0.569E-03 0.166E-02 -.574E-04
-.452E+02 -.115E+03 0.117E+02 0.461E+02 0.120E+03 -.120E+02 -.893E+00 -.431E+01 0.279E+00 0.127E-02 0.425E-02 -.787E-03
0.112E+03 -.163E+03 -.754E+01 -.115E+03 0.170E+03 0.742E+01 0.304E+01 -.645E+01 0.129E+00 0.243E-02 -.109E-02 0.106E-02
-.190E+02 0.300E+02 0.671E+02 0.195E+02 -.330E+02 -.718E+02 -.499E+00 0.297E+01 0.468E+01 -.721E-04 0.867E-04 0.494E-03
-.461E+02 -.351E+02 0.465E+02 0.493E+02 0.372E+02 -.507E+02 -.318E+01 -.212E+01 0.425E+01 -.402E-03 -.983E-04 0.156E-03
-.187E+02 -.507E+02 -.444E+02 0.185E+02 0.538E+02 0.491E+02 0.211E+00 -.314E+01 -.476E+01 -.469E-03 -.317E-03 -.273E-04
-.211E+02 0.777E+02 -.538E+01 0.236E+02 -.829E+02 0.509E+01 -.247E+01 0.514E+01 0.271E+00 0.587E-04 0.399E-03 0.343E-04
0.167E+02 0.118E+02 -.748E+02 -.176E+02 -.106E+02 0.802E+02 0.927E+00 -.123E+01 -.541E+01 0.158E-03 0.393E-03 -.237E-03
0.651E+02 0.315E+02 0.217E+02 -.701E+02 -.317E+02 -.244E+02 0.499E+01 0.172E+00 0.267E+01 0.339E-03 0.280E-03 0.797E-04
-.599E+02 0.437E+01 0.149E+01 0.648E+02 -.556E+01 -.150E+01 -.494E+01 0.119E+01 0.196E-01 0.724E-03 0.327E-03 -.185E-03
0.790E+01 -.373E+02 0.533E+02 -.871E+01 0.398E+02 -.580E+02 0.796E+00 -.247E+01 0.463E+01 0.857E-04 0.572E-03 -.472E-03
0.658E+01 -.465E+02 -.450E+02 -.725E+01 0.497E+02 0.491E+02 0.667E+00 -.330E+01 -.411E+01 -.172E-04 0.745E-03 0.310E-03
0.762E+02 -.147E+02 0.157E+02 -.818E+02 0.143E+02 -.171E+02 0.551E+01 0.417E+00 0.144E+01 0.379E-03 -.158E-03 0.181E-03
0.123E+02 -.481E+02 -.614E+02 -.119E+02 0.505E+02 0.665E+02 -.319E+00 -.240E+01 -.507E+01 0.507E-03 -.283E-03 -.425E-04
-.771E+01 -.608E+02 0.419E+02 0.103E+02 0.641E+02 -.457E+02 -.257E+01 -.330E+01 0.375E+01 0.389E-03 -.262E-03 0.280E-03
-.157E+03 0.121E+03 0.499E+02 0.184E+03 -.129E+03 -.691E+02 -.263E+02 0.807E+01 0.192E+02 0.448E-03 0.380E-02 0.136E-02
0.121E+03 0.169E+03 -.157E+02 -.142E+03 -.206E+03 0.192E+02 0.209E+02 0.366E+02 -.354E+01 -.723E-03 -.547E-03 -.579E-03
0.139E+03 0.535E+02 -.106E+02 -.156E+03 -.816E+02 0.827E+01 0.167E+02 0.281E+02 0.234E+01 0.454E-02 -.117E-03 0.253E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.594E+02 -.188E+02 0.568E-13 0.284E-13 -.178E-13 0.172E+02 0.594E+02 0.188E+02 0.732E-02 0.955E-02 0.806E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78017 10.22275 10.71819 0.000402 -0.016885 0.003461
6.86193 10.93325 9.37064 -0.003164 -0.013823 -0.003190
7.50330 12.10509 9.47991 0.006902 0.018485 0.008171
5.01128 7.64027 11.24765 -0.013611 -0.003499 -0.004279
24.49767 10.13479 9.67498 0.012200 0.000882 0.008001
3.63344 11.94694 10.57675 -0.005836 -0.012165 0.001083
6.95929 10.34994 8.44518 0.008829 -0.001870 -0.000213
8.11087 12.51359 8.66711 -0.007627 -0.005333 -0.007900
7.45717 12.70734 10.39252 -0.001937 -0.001345 0.001873
5.48959 6.65314 11.19352 0.005600 0.003642 -0.018380
4.83635 7.89373 12.30507 0.006148 0.006712 0.019874
4.04261 7.60897 10.72572 0.001825 -0.006049 0.001098
25.58856 9.87426 9.67163 0.008996 0.003241 0.011592
24.33497 10.66016 8.70607 -0.017349 0.004567 0.006744
24.36300 10.83416 10.53258 -0.001718 -0.030306 -0.034418
2.57387 11.86366 10.29999 -0.002025 0.007428 -0.008255
3.70448 12.41150 11.57302 0.005739 -0.001023 0.013652
4.14776 12.58840 9.84255 0.004173 0.002504 -0.008893
5.88591 8.58455 10.61997 0.002374 0.022889 -0.006816
23.81336 8.96490 9.78965 -0.006601 0.020265 0.008510
4.17791 10.62470 10.58827 -0.003322 0.001683 0.008286
-----------------------------------------------------------------------------------
total drift: 0.005538 -0.012755 0.005102
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7515840068 eV
energy without entropy= -111.7323919440 energy(sigma->0) = -111.74518665
d Force = 0.2270935E-03[ 0.131E-03, 0.323E-03] d Energy = 0.2291278E-03-0.203E-05
d Force =-0.5615449E+00[-0.556E+00,-0.567E+00] d Ewald =-0.5615439E+00-0.924E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000229 1 .order -0.000227 -0.000323 -0.000131
(g-gl).g = 0.853E-03 g.g = 0.715E-03 gl.gl = 0.121E-02
g(Force) = 0.715E-03 g(Stress)= 0.000E+00 ortho =-0.124E-04
gamma = 0.70732
trial = 0.45740
opt step = 0.77130 (harmonic = 0.77130) maximal distance =0.00864837
next E = -111.751627 (d E = -0.00027)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5384623E-05 (-0.7018140E-02)
number of electron 54.0000082 magnetization 1.7407606
augmentation part 2.3909308 magnetization 0.1711677
free energy = -0.111751570950E+03 energy without entropy= -0.111732994234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2958590E-04 (-0.1180298E-03)
number of electron 54.0000082 magnetization 1.7403968
augmentation part 2.3929044 magnetization 0.1885299
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3063
0.3063
free energy = -0.111751600536E+03 energy without entropy= -0.111730721072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3105444E-04 (-0.1459170E-04)
number of electron 54.0000082 magnetization 1.7401648
augmentation part 2.3917867 magnetization 0.1772581
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8164
1.2818 0.3510
free energy = -0.111751569482E+03 energy without entropy= -0.111732285155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4663385E-04 (-0.7962679E-05)
number of electron 54.0000082 magnetization 1.7406733
augmentation part 2.3899883 magnetization 0.1573737
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8375
1.6218 0.4453 0.4453
free energy = -0.111751616115E+03 energy without entropy= -0.111734742959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1032765E-03 (-0.1029624E-04)
number of electron 54.0000082 magnetization 1.7405108
augmentation part 2.3922243 magnetization 0.1838701
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
2.2857 0.7657 0.3908 0.3908
free energy = -0.111751512839E+03 energy without entropy= -0.111731332916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1018142E-03 (-0.2486409E-05)
number of electron 54.0000082 magnetization 1.7405053
augmentation part 2.3915761 magnetization 0.1761654
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9315
2.2472 0.8089 0.8089 0.3962 0.3962
free energy = -0.111751614653E+03 energy without entropy= -0.111732390597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1170107E-04 (-0.3905384E-06)
number of electron 54.0000082 magnetization 1.7405519
augmentation part 2.3915146 magnetization 0.1750696
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
2.2721 2.2721 0.9184 0.3958 0.3958 0.6877
free energy = -0.111751626354E+03 energy without entropy= -0.111732545931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5273053E-05 (-0.4055123E-06)
number of electron 54.0000082 magnetization 1.7405519
augmentation part 2.3915146 magnetization 0.1750696
free energy = -0.111751631627E+03 energy without entropy= -0.111732349281E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3595 2 -59.1296 3 -59.4017 4 -60.0020 5 -59.2661
6 -60.1029 7 -42.5321 8 -42.5510 9 -42.5648 10 -42.2612
11 -42.3067 12 -42.2099 13 -42.1562 14 -41.5146 15 -41.4364
16 -42.3682 17 -42.3652 18 -42.3673 19 -81.0722 20 -79.6885
21 -81.1113
E-fermi : -4.5565 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 -25.9476 1.00000
2 -25.4862 1.00000
3 -24.4389 1.00000
4 -19.3866 1.00000
5 -17.5458 1.00000
6 -17.1645 1.00000
7 -15.7110 1.00000
8 -14.7432 1.00000
9 -13.3790 1.00000
10 -12.2693 1.00000
11 -11.9350 1.00000
12 -11.4293 1.00000
13 -11.3631 1.00000
14 -11.1694 1.00000
15 -10.9336 1.00000
16 -10.7185 1.00000
17 -10.3996 1.00000
18 -10.3484 1.00000
19 -9.5385 1.00000
20 -9.0609 1.00000
21 -8.2214 1.00000
22 -7.8743 1.00000
23 -7.8308 1.00000
24 -7.3719 1.00000
25 -7.2666 1.00000
26 -6.4450 1.00000
27 -5.3920 1.00000
28 -4.6564 0.86980
29 -2.1223 -0.00000
30 -0.7446 -0.00000
31 -0.5796 -0.00000
32 -0.3327 -0.00000
33 -0.2253 -0.00000
34 -0.1069 -0.00000
35 -0.0902 -0.00000
36 0.1374 -0.00000
37 0.1660 -0.00000
38 0.2376 -0.00000
39 0.2736 -0.00000
40 0.3097 -0.00000
41 0.3506 -0.00000
42 0.3576 -0.00000
43 0.4308 -0.00000
44 0.4803 -0.00000
45 0.4881 -0.00000
46 0.5421 -0.00000
47 0.5698 -0.00000
48 0.5848 -0.00000
49 0.5978 -0.00000
50 0.6108 -0.00000
51 0.6354 -0.00000
52 0.6689 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8557 1.00000
2 -25.3960 1.00000
3 -23.5454 1.00000
4 -19.3431 1.00000
5 -17.5165 1.00000
6 -17.1445 1.00000
7 -15.3850 1.00000
8 -14.6710 1.00000
9 -13.2790 1.00000
10 -12.2206 1.00000
11 -11.8702 1.00000
12 -11.3709 1.00000
13 -11.3332 1.00000
14 -11.1321 1.00000
15 -10.9179 1.00000
16 -10.3478 1.00000
17 -10.2535 1.00000
18 -10.0691 1.00000
19 -9.1079 1.00000
20 -8.8720 1.00000
21 -8.0378 1.00000
22 -7.7927 1.00000
23 -7.7405 1.00000
24 -7.3197 1.00000
25 -7.1733 1.00000
26 -4.9870 1.00474
27 -4.4548 0.12546
28 -3.1655 -0.00000
29 -2.0389 -0.00000
30 -0.6287 -0.00000
31 -0.4677 -0.00000
32 -0.2729 -0.00000
33 -0.1388 -0.00000
34 -0.0501 -0.00000
35 0.0625 -0.00000
36 0.1757 -0.00000
37 0.2168 -0.00000
38 0.2573 -0.00000
39 0.2952 -0.00000
40 0.3429 -0.00000
41 0.3904 -0.00000
42 0.4116 -0.00000
43 0.4659 -0.00000
44 0.4801 -0.00000
45 0.4940 -0.00000
46 0.5352 -0.00000
47 0.5680 -0.00000
48 0.5868 -0.00000
49 0.5892 -0.00000
50 0.6182 -0.00000
51 0.6376 -0.00000
52 0.6737 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.019 -0.004
27.540 38.439 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.376 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.246 0.009 -0.001
0.019 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.171 -4.576 -1.652 -1.555 -1.685 0.648 0.499 0.668
-4.576 2.581 1.159 0.964 1.187 -0.411 -0.254 -0.426
-1.652 1.159 5.109 -0.420 -0.444 -1.625 0.137 0.215
-1.555 0.964 -0.420 2.595 -0.522 0.136 -0.584 0.169
-1.685 1.187 -0.444 -0.522 4.964 0.214 0.170 -1.549
0.648 -0.411 -1.625 0.136 0.214 0.543 -0.036 -0.089
0.499 -0.254 0.137 -0.584 0.170 -0.036 0.156 -0.048
0.668 -0.426 0.215 0.169 -1.549 -0.089 -0.048 0.509
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.065 0.256 0.057 -0.001 -0.009 -0.003
0.015 0.065 0.153 0.154 0.055 -0.043 -0.002 -0.004
-0.049 0.256 0.154 0.561 0.139 -0.005 -0.050 -0.004
0.017 0.057 0.055 0.139 0.144 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1038.41206 1831.30505 170.46952 190.41624 -316.81335 -358.43664
Hartree 1696.22396 2209.75861 1036.65529 101.24358 -259.12786 -253.24501
E(xc) -214.48818 -213.20130 -214.41556 0.67568 0.04538 -0.42239
Local -3301.05366 -4578.39565 -1801.57517 -285.31568 574.25209 604.29326
n-local -85.85768 -84.55474 -95.15898 -1.53458 -2.96650 -1.35186
augment 13.12450 12.13315 16.50734 0.21270 0.58341 0.26436
Kinetic 849.47406 819.09505 883.15698 -5.63326 3.95479 8.86745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2207878 -2.9156841 -3.4164437 0.0646653 -0.0720439 -0.0308433
in kB -0.4300228 -0.3892869 -0.4561457 0.0086338 -0.0096189 -0.0041180
external PRESSURE = -0.4251518 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.573E+02 -.823E+02 0.101E+03 0.579E+02 0.804E+02 -.679E+00 -.670E+00 0.189E+01 0.971E-03 0.564E-03 0.179E-02
-.521E+02 0.345E+02 0.731E+02 0.505E+02 -.362E+02 -.720E+02 0.156E+01 0.169E+01 -.105E+01 -.170E-02 -.139E-02 0.360E-02
-.118E+03 -.133E+03 0.225E+02 0.118E+03 0.134E+03 -.225E+02 -.676E+00 -.544E+00 0.195E-01 -.175E-02 -.270E-02 0.167E-02
0.715E+02 0.169E+03 -.766E+02 -.759E+02 -.174E+03 0.794E+02 0.434E+01 0.498E+01 -.284E+01 0.180E-02 0.309E-02 -.381E-03
-.451E+02 -.115E+03 0.117E+02 0.460E+02 0.120E+03 -.119E+02 -.891E+00 -.432E+01 0.283E+00 0.363E-02 0.831E-02 -.219E-02
0.112E+03 -.164E+03 -.761E+01 -.115E+03 0.170E+03 0.748E+01 0.304E+01 -.644E+01 0.130E+00 0.292E-02 -.226E-02 0.719E-03
-.191E+02 0.300E+02 0.671E+02 0.196E+02 -.330E+02 -.717E+02 -.509E+00 0.297E+01 0.468E+01 -.230E-03 0.130E-03 0.890E-03
-.460E+02 -.351E+02 0.465E+02 0.492E+02 0.372E+02 -.507E+02 -.317E+01 -.212E+01 0.424E+01 -.292E-03 -.387E-03 0.348E-03
-.187E+02 -.507E+02 -.443E+02 0.184E+02 0.538E+02 0.491E+02 0.212E+00 -.314E+01 -.475E+01 -.384E-03 -.732E-03 0.173E-03
-.210E+02 0.778E+02 -.519E+01 0.234E+02 -.829E+02 0.488E+01 -.246E+01 0.515E+01 0.287E+00 0.132E-03 0.703E-03 0.314E-04
0.165E+02 0.119E+02 -.748E+02 -.174E+02 -.107E+02 0.802E+02 0.916E+00 -.121E+01 -.541E+01 0.380E-03 0.610E-03 -.460E-03
0.652E+02 0.314E+02 0.215E+02 -.701E+02 -.315E+02 -.242E+02 0.499E+01 0.156E+00 0.265E+01 0.654E-03 0.428E-03 0.111E-03
-.599E+02 0.439E+01 0.150E+01 0.648E+02 -.558E+01 -.151E+01 -.494E+01 0.119E+01 0.197E-01 0.150E-02 0.700E-03 -.898E-04
0.792E+01 -.373E+02 0.534E+02 -.874E+01 0.398E+02 -.580E+02 0.799E+00 -.247E+01 0.464E+01 0.120E-03 0.125E-02 -.113E-02
0.658E+01 -.465E+02 -.450E+02 -.725E+01 0.497E+02 0.491E+02 0.666E+00 -.330E+01 -.410E+01 0.372E-03 0.134E-02 0.581E-03
0.762E+02 -.148E+02 0.158E+02 -.818E+02 0.144E+02 -.173E+02 0.552E+01 0.415E+00 0.145E+01 0.598E-03 -.257E-03 0.163E-03
0.124E+02 -.480E+02 -.614E+02 -.121E+02 0.504E+02 0.665E+02 -.309E+00 -.239E+01 -.508E+01 0.647E-03 -.481E-03 -.912E-04
-.781E+01 -.609E+02 0.418E+02 0.104E+02 0.642E+02 -.456E+02 -.258E+01 -.330E+01 0.374E+01 0.413E-03 -.504E-03 0.281E-03
-.158E+03 0.121E+03 0.500E+02 0.184E+03 -.129E+03 -.692E+02 -.263E+02 0.809E+01 0.192E+02 0.251E-03 0.528E-02 0.286E-02
0.121E+03 0.169E+03 -.157E+02 -.142E+03 -.206E+03 0.193E+02 0.208E+02 0.366E+02 -.355E+01 -.101E-02 -.745E-03 -.524E-03
0.139E+03 0.535E+02 -.107E+02 -.156E+03 -.817E+02 0.833E+01 0.167E+02 0.281E+02 0.235E+01 0.673E-02 -.752E-03 0.272E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.595E+02 -.188E+02 0.000E+00 -.142E-13 -.160E-13 0.172E+02 0.595E+02 0.188E+02 0.157E-01 0.122E-01 0.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78111 10.22196 10.71852 -0.007602 0.002860 0.002951
6.86201 10.93291 9.37089 0.000712 -0.009669 -0.001855
7.50160 12.10576 9.47956 0.021550 0.033825 -0.004011
5.01142 7.64074 11.24722 -0.032473 -0.016271 -0.004077
24.49699 10.13473 9.67446 0.012469 -0.014013 0.031836
3.63485 11.94667 10.57772 0.001323 -0.004898 0.001926
6.96116 10.34965 8.44576 0.006164 -0.005834 -0.003240
8.10875 12.51482 8.66577 -0.019644 -0.013493 0.010071
7.45508 12.70886 10.39188 -0.003286 -0.006050 -0.004588
5.48739 6.65252 11.18987 0.004644 0.007384 -0.020294
4.83875 7.89117 12.30595 0.012026 0.011734 0.013839
4.04079 7.61249 10.72769 0.016850 -0.005349 0.005682
25.58779 9.87361 9.67096 0.007403 0.007059 0.009646
24.33401 10.65954 8.70584 -0.018889 0.008087 -0.004654
24.36231 10.83449 10.53204 -0.002007 -0.035331 -0.041099
2.57615 11.86384 10.29877 -0.011816 0.009297 -0.011993
3.70387 12.41042 11.57448 0.005849 -0.001689 0.015868
4.15125 12.58875 9.84550 0.001741 0.003392 -0.010157
5.88647 8.58446 10.61963 0.000911 0.004585 -0.002836
23.81304 8.96417 9.78952 -0.002636 0.033628 0.005612
4.17873 10.62455 10.58895 0.006713 -0.009256 0.011373
-----------------------------------------------------------------------------------
total drift: 0.004694 -0.015364 0.004399
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7516316272 eV
energy without entropy= -111.7323492813 energy(sigma->0) = -111.74520418
d Force = 0.4297392E-04[-0.421E-05, 0.902E-04] d Energy = 0.4762042E-04-0.465E-05
d Force =-0.3787772E+00[-0.376E+00,-0.381E+00] d Ewald =-0.3787768E+00-0.345E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 242( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6890803E-04 (-0.1298718E-01)
number of electron 54.0000087 magnetization 1.7403196
augmentation part 2.3914806 magnetization 0.1786018
free energy = -0.111751695262E+03 energy without entropy= -0.111732193518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 242( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7323047E-04 (-0.1952261E-03)
number of electron 54.0000087 magnetization 1.7406213
augmentation part 2.3912938 magnetization 0.1715233
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6483
0.6483
free energy = -0.111751768493E+03 energy without entropy= -0.111733278832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 242( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3310879E-05 (-0.1465917E-04)
number of electron 54.0000087 magnetization 1.7407164
augmentation part 2.3918591 magnetization 0.1762961
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
1.6561 0.5000
free energy = -0.111751771804E+03 energy without entropy= -0.111732414224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 242( 4) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1991476E-04 (-0.7768359E-05)
number of electron 54.0000087 magnetization 1.7402548
augmentation part 2.3924353 magnetization 0.1870800
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9642
1.7860 0.5533 0.5533
free energy = -0.111751791718E+03 energy without entropy= -0.111731305723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 242( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3194852E-04 (-0.8867075E-05)
number of electron 54.0000087 magnetization 1.7405251
augmentation part 2.3904342 magnetization 0.1633065
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0022
2.3603 0.8468 0.4008 0.4008
free energy = -0.111751759770E+03 energy without entropy= -0.111734231895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 242( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7145900E-07 (-0.3919024E-05)
number of electron 54.0000087 magnetization 1.7405251
augmentation part 2.3904342 magnetization 0.1633065
free energy = -0.111751759698E+03 energy without entropy= -0.111732717228E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3572 2 -59.1300 3 -59.4028 4 -60.0054 5 -59.2636
6 -60.1030 7 -42.5330 8 -42.5541 9 -42.5678 10 -42.2627
11 -42.3032 12 -42.2172 13 -42.1572 14 -41.5111 15 -41.4434
16 -42.3689 17 -42.3608 18 -42.3634 19 -81.0740 20 -79.6865
21 -81.1119
E-fermi : -4.5554 XC(G=0): -0.2783 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9497 1.00000
2 -25.4873 1.00000
3 -24.4410 1.00000
4 -19.3812 1.00000
5 -17.5458 1.00000
6 -17.1657 1.00000
7 -15.7109 1.00000
8 -14.7445 1.00000
9 -13.3792 1.00000
10 -12.2700 1.00000
11 -11.9359 1.00000
12 -11.4282 1.00000
13 -11.3637 1.00000
14 -11.1681 1.00000
15 -10.9346 1.00000
16 -10.7224 1.00000
17 -10.3941 1.00000
18 -10.3489 1.00000
19 -9.5378 1.00000
20 -9.0640 1.00000
21 -8.2243 1.00000
22 -7.8773 1.00000
23 -7.8302 1.00000
24 -7.3715 1.00000
25 -7.2674 1.00000
26 -6.4442 1.00000
27 -5.3896 1.00000
28 -4.6557 0.87074
29 -2.1270 -0.00000
30 -0.7448 -0.00000
31 -0.5808 -0.00000
32 -0.3326 -0.00000
33 -0.2237 -0.00000
34 -0.1072 -0.00000
35 -0.0906 -0.00000
36 0.1354 -0.00000
37 0.1640 -0.00000
38 0.2363 -0.00000
39 0.2714 -0.00000
40 0.3067 -0.00000
41 0.3436 -0.00000
42 0.3551 -0.00000
43 0.4318 -0.00000
44 0.4750 -0.00000
45 0.4847 -0.00000
46 0.5379 -0.00000
47 0.5636 -0.00000
48 0.5802 -0.00000
49 0.5927 -0.00000
50 0.6077 -0.00000
51 0.6315 -0.00000
52 0.6673 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8578 1.00000
2 -25.3971 1.00000
3 -23.5477 1.00000
4 -19.3377 1.00000
5 -17.5166 1.00000
6 -17.1456 1.00000
7 -15.3848 1.00000
8 -14.6723 1.00000
9 -13.2793 1.00000
10 -12.2213 1.00000
11 -11.8712 1.00000
12 -11.3689 1.00000
13 -11.3346 1.00000
14 -11.1306 1.00000
15 -10.9189 1.00000
16 -10.3426 1.00000
17 -10.2544 1.00000
18 -10.0729 1.00000
19 -9.1070 1.00000
20 -8.8753 1.00000
21 -8.0410 1.00000
22 -7.7955 1.00000
23 -7.7397 1.00000
24 -7.3191 1.00000
25 -7.1744 1.00000
26 -4.9848 1.00484
27 -4.4534 0.12442
28 -3.1648 -0.00000
29 -2.0430 -0.00000
30 -0.6257 -0.00000
31 -0.4689 -0.00000
32 -0.2713 -0.00000
33 -0.1370 -0.00000
34 -0.0492 -0.00000
35 0.0609 -0.00000
36 0.1814 -0.00000
37 0.2221 -0.00000
38 0.2607 -0.00000
39 0.2962 -0.00000
40 0.3473 -0.00000
41 0.3931 -0.00000
42 0.4166 -0.00000
43 0.4667 -0.00000
44 0.4854 -0.00000
45 0.4943 -0.00000
46 0.5422 -0.00000
47 0.5694 -0.00000
48 0.5892 -0.00000
49 0.5961 -0.00000
50 0.6228 -0.00000
51 0.6439 -0.00000
52 0.6792 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.020 -0.004
27.540 38.438 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.167 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.376 -0.001 0.005 8.163
-0.003 -0.005 8.167 0.005 -0.001 15.246 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.110 -0.004
-0.009 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.110 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.189 -4.586 -1.661 -1.559 -1.685 0.651 0.500 0.668
-4.586 2.588 1.165 0.967 1.188 -0.413 -0.255 -0.427
-1.661 1.165 5.123 -0.418 -0.444 -1.630 0.136 0.215
-1.559 0.967 -0.418 2.601 -0.522 0.135 -0.585 0.170
-1.685 1.188 -0.444 -0.522 4.967 0.215 0.171 -1.550
0.651 -0.413 -1.630 0.135 0.215 0.545 -0.036 -0.089
0.500 -0.255 0.136 -0.585 0.171 -0.036 0.156 -0.048
0.668 -0.427 0.215 0.170 -1.550 -0.089 -0.048 0.510
total augmentation occupancy for first ion, spin component: 2
0.561 -0.355 0.014 -0.051 0.016 -0.012 -0.018 -0.010
-0.355 0.289 0.066 0.258 0.058 -0.002 -0.009 -0.003
0.014 0.066 0.154 0.155 0.055 -0.043 -0.002 -0.004
-0.051 0.258 0.155 0.564 0.140 -0.005 -0.050 -0.004
0.016 0.058 0.055 0.140 0.144 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1037.69785 1832.55444 170.42213 190.05873 -316.48649 -359.20589
Hartree 1695.74812 2210.62077 1036.77328 101.25233 -258.92653 -253.80778
E(xc) -214.49104 -213.20247 -214.41811 0.67341 0.04565 -0.42471
Local -3299.86533 -4580.51630 -1801.67771 -285.04611 573.70479 605.67796
n-local -85.84755 -84.53372 -95.14792 -1.52961 -2.97272 -1.32944
augment 13.12206 12.13332 16.50555 0.21261 0.58697 0.25440
Kinetic 849.45479 819.09563 883.15013 -5.59106 3.99454 8.81476
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2369398 -2.9041926 -3.4484979 0.0302869 -0.0537916 -0.0207026
in kB -0.4321793 -0.3877526 -0.4604254 0.0040437 -0.0071820 -0.0027641
external PRESSURE = -0.4267858 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.573E+02 -.824E+02 0.101E+03 0.580E+02 0.805E+02 -.681E+00 -.625E+00 0.190E+01 -.180E-02 -.186E-02 -.609E-03
-.524E+02 0.345E+02 0.730E+02 0.508E+02 -.361E+02 -.720E+02 0.158E+01 0.171E+01 -.105E+01 -.735E-03 -.141E-02 -.245E-02
-.117E+03 -.133E+03 0.226E+02 0.118E+03 0.134E+03 -.226E+02 -.688E+00 -.569E+00 0.156E-01 -.225E-02 0.735E-02 -.290E-02
0.716E+02 0.169E+03 -.765E+02 -.759E+02 -.174E+03 0.794E+02 0.436E+01 0.498E+01 -.282E+01 -.207E-02 -.243E-02 -.119E-02
-.452E+02 -.115E+03 0.117E+02 0.461E+02 0.120E+03 -.120E+02 -.899E+00 -.432E+01 0.253E+00 -.652E-02 -.841E-02 -.222E-02
0.112E+03 -.164E+03 -.769E+01 -.115E+03 0.170E+03 0.756E+01 0.304E+01 -.644E+01 0.130E+00 -.668E-04 0.134E-02 0.152E-02
-.192E+02 0.300E+02 0.670E+02 0.198E+02 -.330E+02 -.717E+02 -.523E+00 0.297E+01 0.469E+01 0.637E-04 -.760E-03 -.999E-03
-.459E+02 -.351E+02 0.466E+02 0.491E+02 0.372E+02 -.508E+02 -.316E+01 -.212E+01 0.425E+01 -.198E-03 0.100E-02 -.715E-03
-.186E+02 -.508E+02 -.443E+02 0.184E+02 0.539E+02 0.490E+02 0.219E+00 -.315E+01 -.476E+01 -.397E-03 0.128E-02 -.171E-03
-.208E+02 0.779E+02 -.491E+01 0.233E+02 -.830E+02 0.457E+01 -.245E+01 0.515E+01 0.311E+00 -.227E-04 -.658E-03 0.415E-04
0.163E+02 0.121E+02 -.748E+02 -.171E+02 -.109E+02 0.802E+02 0.893E+00 -.119E+01 -.541E+01 -.637E-03 -.320E-03 0.411E-03
0.653E+02 0.312E+02 0.213E+02 -.703E+02 -.313E+02 -.240E+02 0.501E+01 0.135E+00 0.264E+01 -.470E-03 -.595E-03 -.309E-03
-.599E+02 0.440E+01 0.154E+01 0.649E+02 -.559E+01 -.155E+01 -.494E+01 0.120E+01 0.229E-01 -.162E-02 -.576E-03 0.311E-03
0.797E+01 -.373E+02 0.534E+02 -.879E+01 0.398E+02 -.580E+02 0.804E+00 -.247E+01 0.463E+01 -.846E-03 -.118E-02 0.782E-03
0.661E+01 -.465E+02 -.450E+02 -.728E+01 0.499E+02 0.491E+02 0.672E+00 -.332E+01 -.411E+01 -.208E-03 -.150E-02 -.103E-02
0.762E+02 -.148E+02 0.160E+02 -.817E+02 0.144E+02 -.175E+02 0.551E+01 0.411E+00 0.147E+01 -.661E-03 -.558E-04 0.150E-03
0.125E+02 -.480E+02 -.615E+02 -.122E+02 0.503E+02 0.665E+02 -.296E+00 -.238E+01 -.508E+01 -.459E-04 0.252E-03 0.208E-03
-.793E+01 -.609E+02 0.416E+02 0.105E+02 0.642E+02 -.453E+02 -.259E+01 -.330E+01 0.372E+01 -.579E-04 0.372E-03 -.114E-03
-.158E+03 0.121E+03 0.500E+02 0.184E+03 -.130E+03 -.692E+02 -.263E+02 0.815E+01 0.192E+02 0.119E-02 -.240E-02 -.424E-02
0.121E+03 0.169E+03 -.158E+02 -.142E+03 -.206E+03 0.193E+02 0.209E+02 0.366E+02 -.353E+01 -.172E-02 0.313E-02 -.981E-03
0.139E+03 0.535E+02 -.108E+02 -.156E+03 -.817E+02 0.848E+01 0.168E+02 0.282E+02 0.234E+01 -.540E-03 -.130E-02 0.264E-02
-----------------------------------------------------------------------------------------------
-.172E+02 -.596E+02 -.188E+02 0.000E+00 0.568E-13 0.355E-14 0.172E+02 0.596E+02 0.188E+02 -.196E-01 -.873E-02 -.119E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78216 10.22099 10.71902 -0.003411 0.029068 0.005319
6.86212 10.93222 9.37117 0.033787 0.051535 0.006236
7.49987 12.10749 9.47900 -0.013824 -0.032917 -0.008934
5.01079 7.64094 11.24656 -0.009164 -0.010258 0.017230
24.49641 10.13430 9.67456 0.010402 -0.013371 -0.008608
3.63674 11.94618 10.57905 0.008048 0.011402 0.004198
6.96379 10.34913 8.44644 0.003049 -0.010101 -0.006893
8.10546 12.51611 8.66424 -0.012001 -0.006867 0.007000
7.45222 12.71074 10.39091 -0.003006 -0.000949 -0.001827
5.48458 6.65190 11.18451 0.000356 0.009054 -0.020729
4.84223 7.88807 12.30748 0.017386 0.010711 -0.008811
4.03878 7.61703 10.73045 0.006266 -0.004537 -0.002965
25.58696 9.87291 9.67030 0.012665 0.008651 0.006231
24.33226 10.65891 8.70541 -0.010410 0.001103 0.003158
24.36135 10.83404 10.53029 -0.004617 -0.012749 -0.008771
2.57887 11.86430 10.29685 -0.013048 0.009992 -0.012369
3.70321 12.40893 11.57682 0.004422 -0.006661 0.007653
4.15593 12.58929 9.84916 -0.004652 -0.002387 -0.004216
5.88723 8.58446 10.61911 -0.014029 -0.032421 0.007119
23.81256 8.96404 9.78949 -0.012533 0.015142 0.008849
4.17998 10.62411 10.59014 0.004312 -0.013440 0.011130
-----------------------------------------------------------------------------------
total drift: 0.004646 -0.015183 0.006503
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7517596983 eV
energy without entropy= -111.7327172281 energy(sigma->0) = -111.74541221
d Force = 0.1771978E-03[ 0.470E-04, 0.307E-03] d Energy = 0.1280711E-03 0.491E-04
d Force =-0.4877855E+00[-0.483E+00,-0.493E+00] d Ewald =-0.4877846E+00-0.903E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000128 1 .order -0.000177 -0.000307 -0.000047
(g-gl).g = 0.572E-03 g.g = 0.602E-03 gl.gl = 0.715E-03
g(Force) = 0.602E-03 g(Stress)= 0.000E+00 ortho =-0.134E-04
gamma = 0.80109
trial = 0.52018
opt step = 0.61400 (harmonic = 0.61400) maximal distance =0.00552486
next E = -111.751813 (d E = -0.00018)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 243( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4042874E-04 (-0.4254163E-03)
number of electron 54.0000088 magnetization 1.7403598
augmentation part 2.3917254 magnetization 0.1780237
free energy = -0.111751800199E+03 energy without entropy= -0.111732391333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 243( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5969213E-05 (-0.8121034E-05)
number of electron 54.0000088 magnetization 1.7403598
augmentation part 2.3917254 magnetization 0.1780237
free energy = -0.111751794229E+03 energy without entropy= -0.111733329577E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3597 2 -59.1299 3 -59.4026 4 -60.0055 5 -59.2623
6 -60.1030 7 -42.5339 8 -42.5551 9 -42.5691 10 -42.2627
11 -42.3021 12 -42.2194 13 -42.1552 14 -41.5102 15 -41.4435
16 -42.3672 17 -42.3616 18 -42.3628 19 -81.0775 20 -79.6819
21 -81.1139
E-fermi : -4.5557 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 -25.9517 1.00000
2 -25.4891 1.00000
3 -24.4376 1.00000
4 -19.3802 1.00000
5 -17.5465 1.00000
6 -17.1664 1.00000
7 -15.7092 1.00000
8 -14.7453 1.00000
9 -13.3801 1.00000
10 -12.2712 1.00000
11 -11.9366 1.00000
12 -11.4287 1.00000
13 -11.3643 1.00000
14 -11.1684 1.00000
15 -10.9352 1.00000
16 -10.7206 1.00000
17 -10.3935 1.00000
18 -10.3478 1.00000
19 -9.5348 1.00000
20 -9.0654 1.00000
21 -8.2258 1.00000
22 -7.8791 1.00000
23 -7.8309 1.00000
24 -7.3722 1.00000
25 -7.2686 1.00000
26 -6.4396 1.00000
27 -5.3864 1.00000
28 -4.6567 0.87284
29 -2.1284 -0.00000
30 -0.7452 -0.00000
31 -0.5833 -0.00000
32 -0.3337 -0.00000
33 -0.2294 -0.00000
34 -0.1114 -0.00000
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36 0.1439 -0.00000
37 0.1692 -0.00000
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39 0.2739 -0.00000
40 0.3097 -0.00000
41 0.3503 -0.00000
42 0.3565 -0.00000
43 0.4233 -0.00000
44 0.4672 -0.00000
45 0.4844 -0.00000
46 0.5395 -0.00000
47 0.5687 -0.00000
48 0.5832 -0.00000
49 0.5965 -0.00000
50 0.6155 -0.00000
51 0.6372 -0.00000
52 0.6729 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8599 1.00000
2 -25.3990 1.00000
3 -23.5461 1.00000
4 -19.3367 1.00000
5 -17.5172 1.00000
6 -17.1464 1.00000
7 -15.3835 1.00000
8 -14.6732 1.00000
9 -13.2803 1.00000
10 -12.2226 1.00000
11 -11.8719 1.00000
12 -11.3692 1.00000
13 -11.3353 1.00000
14 -11.1309 1.00000
15 -10.9195 1.00000
16 -10.3420 1.00000
17 -10.2533 1.00000
18 -10.0725 1.00000
19 -9.1045 1.00000
20 -8.8768 1.00000
21 -8.0429 1.00000
22 -7.7973 1.00000
23 -7.7404 1.00000
24 -7.3197 1.00000
25 -7.1760 1.00000
26 -4.9819 1.00512
27 -4.4528 0.12204
28 -3.1673 -0.00000
29 -2.0442 -0.00000
30 -0.6244 -0.00000
31 -0.4660 -0.00000
32 -0.2675 -0.00000
33 -0.1300 -0.00000
34 -0.0443 -0.00000
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39 0.2984 -0.00000
40 0.3377 -0.00000
41 0.3956 -0.00000
42 0.4182 -0.00000
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44 0.4846 -0.00000
45 0.4952 -0.00000
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48 0.5806 -0.00000
49 0.5924 -0.00000
50 0.6174 -0.00000
51 0.6355 -0.00000
52 0.6735 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.020 -0.004
27.540 38.439 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.167 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.376 -0.001 0.005 8.163
-0.003 -0.005 8.167 0.005 -0.001 15.246 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.008
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.326 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.110 -0.004
-0.009 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
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total augmentation occupancy for first ion, spin component: 1
9.194 -4.589 -1.661 -1.558 -1.688 0.652 0.500 0.669
-4.589 2.589 1.164 0.965 1.189 -0.413 -0.255 -0.427
-1.661 1.164 5.125 -0.418 -0.446 -1.631 0.136 0.215
-1.558 0.965 -0.418 2.598 -0.524 0.135 -0.585 0.170
-1.688 1.189 -0.446 -0.524 4.969 0.215 0.171 -1.552
0.652 -0.413 -1.631 0.135 0.215 0.546 -0.036 -0.089
0.500 -0.255 0.136 -0.585 0.171 -0.036 0.156 -0.048
0.669 -0.427 0.215 0.170 -1.552 -0.089 -0.048 0.510
total augmentation occupancy for first ion, spin component: 2
0.562 -0.355 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.355 0.288 0.065 0.255 0.058 -0.001 -0.009 -0.003
0.015 0.065 0.153 0.154 0.055 -0.043 -0.002 -0.004
-0.049 0.255 0.154 0.560 0.139 -0.005 -0.050 -0.004
0.017 0.058 0.055 0.139 0.144 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
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-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1037.56894 1832.77907 170.41337 189.99390 -316.42741 -359.34444
Hartree 1695.58965 2210.86161 1036.88341 101.24546 -258.90246 -253.89908
E(xc) -214.49091 -213.20223 -214.41881 0.67274 0.04554 -0.42541
Local -3299.55390 -4580.98772 -1801.84176 -285.00568 573.62390 605.89073
n-local -85.82273 -84.51318 -95.13057 -1.53459 -2.96939 -1.32845
augment 13.11576 12.12967 16.50352 0.21494 0.58670 0.25442
Kinetic 849.40788 819.07112 883.16704 -5.55998 3.99817 8.82827
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2411651 -2.9175159 -3.4796502 0.0268053 -0.0449539 -0.0239396
in kB -0.4327434 -0.3895315 -0.4645847 0.0035789 -0.0060020 -0.0031963
external PRESSURE = -0.4289532 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.573E+02 -.824E+02 0.101E+03 0.580E+02 0.805E+02 -.692E+00 -.629E+00 0.187E+01 -.330E-02 -.358E-02 -.929E-02
-.524E+02 0.344E+02 0.730E+02 0.509E+02 -.361E+02 -.720E+02 0.158E+01 0.172E+01 -.105E+01 0.124E-01 0.997E-02 -.195E-01
-.117E+03 -.133E+03 0.226E+02 0.118E+03 0.134E+03 -.227E+02 -.689E+00 -.574E+00 0.163E-01 0.150E-01 0.536E-02 -.653E-02
0.716E+02 0.169E+03 -.765E+02 -.759E+02 -.174E+03 0.793E+02 0.436E+01 0.498E+01 -.282E+01 -.858E-02 -.184E-01 0.574E-02
-.452E+02 -.115E+03 0.117E+02 0.461E+02 0.120E+03 -.120E+02 -.902E+00 -.432E+01 0.247E+00 -.170E-01 -.443E-01 0.387E-02
0.112E+03 -.164E+03 -.769E+01 -.115E+03 0.170E+03 0.757E+01 0.304E+01 -.644E+01 0.132E+00 -.213E-01 0.139E-01 -.691E-02
-.193E+02 0.300E+02 0.670E+02 0.198E+02 -.330E+02 -.717E+02 -.525E+00 0.297E+01 0.469E+01 0.984E-03 -.161E-03 -.436E-02
-.459E+02 -.351E+02 0.466E+02 0.491E+02 0.372E+02 -.508E+02 -.316E+01 -.212E+01 0.426E+01 0.264E-02 0.479E-03 -.767E-03
-.186E+02 -.508E+02 -.443E+02 0.184E+02 0.539E+02 0.490E+02 0.219E+00 -.315E+01 -.476E+01 0.339E-02 0.230E-02 -.777E-03
-.208E+02 0.779E+02 -.486E+01 0.232E+02 -.830E+02 0.452E+01 -.244E+01 0.515E+01 0.316E+00 -.382E-03 -.248E-02 0.160E-02
0.162E+02 0.122E+02 -.748E+02 -.171E+02 -.110E+02 0.802E+02 0.889E+00 -.119E+01 -.541E+01 -.238E-02 -.317E-02 0.936E-03
0.653E+02 0.311E+02 0.213E+02 -.703E+02 -.313E+02 -.240E+02 0.501E+01 0.131E+00 0.263E+01 -.199E-02 -.367E-02 -.394E-03
-.599E+02 0.441E+01 0.154E+01 0.649E+02 -.559E+01 -.156E+01 -.494E+01 0.120E+01 0.237E-01 -.782E-02 -.318E-02 0.695E-03
0.798E+01 -.373E+02 0.533E+02 -.879E+01 0.397E+02 -.580E+02 0.805E+00 -.247E+01 0.463E+01 -.788E-03 -.602E-02 0.517E-02
0.661E+01 -.466E+02 -.450E+02 -.729E+01 0.499E+02 0.491E+02 0.673E+00 -.332E+01 -.412E+01 -.970E-03 -.679E-02 -.333E-02
0.762E+02 -.148E+02 0.160E+02 -.817E+02 0.144E+02 -.175E+02 0.551E+01 0.410E+00 0.147E+01 -.351E-02 0.133E-02 -.503E-03
0.125E+02 -.480E+02 -.615E+02 -.122E+02 0.503E+02 0.665E+02 -.293E+00 -.238E+01 -.508E+01 -.378E-02 0.320E-02 -.125E-03
-.795E+01 -.609E+02 0.416E+02 0.105E+02 0.642E+02 -.453E+02 -.259E+01 -.330E+01 0.372E+01 -.399E-02 0.267E-02 -.253E-02
-.158E+03 0.122E+03 0.500E+02 0.184E+03 -.130E+03 -.692E+02 -.263E+02 0.816E+01 0.192E+02 -.911E-02 -.395E-01 -.809E-02
0.121E+03 0.170E+03 -.158E+02 -.142E+03 -.206E+03 0.193E+02 0.209E+02 0.366E+02 -.353E+01 0.684E-02 0.450E-02 0.111E-03
0.139E+03 0.535E+02 -.108E+02 -.156E+03 -.817E+02 0.850E+01 0.168E+02 0.281E+02 0.234E+01 -.460E-01 0.360E-02 -.226E-01
-----------------------------------------------------------------------------------------------
-.171E+02 -.595E+02 -.187E+02 0.000E+00 0.000E+00 -.231E-13 0.172E+02 0.596E+02 0.188E+02 -.897E-01 -.839E-01 -.676E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78235 10.22081 10.71911 -0.001053 0.036009 0.009862
6.86214 10.93210 9.37122 0.038100 0.059976 0.006796
7.49956 12.10781 9.47890 -0.020110 -0.044005 -0.010069
5.01068 7.64098 11.24644 -0.004213 -0.009188 0.020800
24.49630 10.13422 9.67458 0.006713 -0.009498 -0.018730
3.63708 11.94610 10.57929 0.009113 0.013990 0.004123
6.96427 10.34904 8.44657 0.002654 -0.010695 -0.007913
8.10486 12.51634 8.66397 -0.010297 -0.005360 0.006341
7.45170 12.71107 10.39074 -0.002913 0.000162 -0.001103
5.48407 6.65178 11.18354 0.000433 0.009176 -0.020278
4.84285 7.88751 12.30775 0.018106 0.011297 -0.012524
4.03842 7.61785 10.73095 0.004835 -0.004932 -0.005188
25.58681 9.87279 9.67019 0.015119 0.008008 0.006503
24.33195 10.65880 8.70533 -0.008101 0.000164 0.004485
24.36118 10.83396 10.52998 -0.003849 -0.008737 -0.001530
2.57937 11.86439 10.29651 -0.013213 0.009941 -0.012244
3.70309 12.40866 11.57724 0.004762 -0.007887 0.005622
4.15678 12.58939 9.84982 -0.006211 -0.003907 -0.003465
5.88737 8.58446 10.61902 -0.019240 -0.039184 0.009084
23.81247 8.96401 9.78949 -0.013720 0.008245 0.010287
4.18021 10.62403 10.59036 0.003083 -0.013573 0.009144
-----------------------------------------------------------------------------------
total drift: 0.000104 -0.014887 0.008252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7517942293 eV
energy without entropy= -111.7333295766 energy(sigma->0) = -111.74563935
d Force = 0.1846574E-05[-0.478E-05, 0.847E-05] d Energy = 0.3453098E-04-0.327E-04
d Force =-0.8694723E-01[-0.868E-01,-0.871E-01] d Ewald =-0.8694724E-01 0.114E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 244( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9633423E-04 (-0.9715125E-02)
number of electron 54.0000093 magnetization 1.7404343
augmentation part 2.3915158 magnetization 0.1763223
free energy = -0.111751896533E+03 energy without entropy= -0.111732757940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 244( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6812412E-04 (-0.1493661E-03)
number of electron 54.0000093 magnetization 1.7402941
augmentation part 2.3918304 magnetization 0.1770382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
1.2366
free energy = -0.111751964657E+03 energy without entropy= -0.111732763192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 244( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6332976E-05 (-0.7946496E-05)
number of electron 54.0000093 magnetization 1.7402941
augmentation part 2.3918304 magnetization 0.1770382
free energy = -0.111751970990E+03 energy without entropy= -0.111734145758E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3595 2 -59.1306 3 -59.4009 4 -60.0051 5 -59.2599
6 -60.1045 7 -42.5283 8 -42.5552 9 -42.5659 10 -42.2636
11 -42.3022 12 -42.2229 13 -42.1562 14 -41.5062 15 -41.4489
16 -42.3629 17 -42.3616 18 -42.3629 19 -81.0737 20 -79.6804
21 -81.1155
E-fermi : -4.5554 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 -25.9510 1.00000
2 -25.4874 1.00000
3 -24.4400 1.00000
4 -19.3860 1.00000
5 -17.5457 1.00000
6 -17.1656 1.00000
7 -15.7086 1.00000
8 -14.7410 1.00000
9 -13.3790 1.00000
10 -12.2690 1.00000
11 -11.9383 1.00000
12 -11.4291 1.00000
13 -11.3645 1.00000
14 -11.1685 1.00000
15 -10.9345 1.00000
16 -10.7243 1.00000
17 -10.3940 1.00000
18 -10.3475 1.00000
19 -9.5344 1.00000
20 -9.0637 1.00000
21 -8.2262 1.00000
22 -7.8791 1.00000
23 -7.8309 1.00000
24 -7.3743 1.00000
25 -7.2696 1.00000
26 -6.4401 1.00000
27 -5.3839 1.00000
28 -4.6574 0.87554
29 -2.1237 -0.00000
30 -0.7464 -0.00000
31 -0.5837 -0.00000
32 -0.3344 -0.00000
33 -0.2302 -0.00000
34 -0.1125 -0.00000
35 -0.0957 -0.00000
36 0.1427 -0.00000
37 0.1665 -0.00000
38 0.2373 -0.00000
39 0.2714 -0.00000
40 0.3067 -0.00000
41 0.3461 -0.00000
42 0.3530 -0.00000
43 0.4160 -0.00000
44 0.4615 -0.00000
45 0.4800 -0.00000
46 0.5332 -0.00000
47 0.5620 -0.00000
48 0.5777 -0.00000
49 0.5918 -0.00000
50 0.6149 -0.00000
51 0.6318 -0.00000
52 0.6705 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8591 1.00000
2 -25.3974 1.00000
3 -23.5480 1.00000
4 -19.3425 1.00000
5 -17.5164 1.00000
6 -17.1456 1.00000
7 -15.3828 1.00000
8 -14.6687 1.00000
9 -13.2792 1.00000
10 -12.2204 1.00000
11 -11.8737 1.00000
12 -11.3695 1.00000
13 -11.3357 1.00000
14 -11.1310 1.00000
15 -10.9188 1.00000
16 -10.3423 1.00000
17 -10.2534 1.00000
18 -10.0757 1.00000
19 -9.1041 1.00000
20 -8.8749 1.00000
21 -8.0430 1.00000
22 -7.7974 1.00000
23 -7.7405 1.00000
24 -7.3222 1.00000
25 -7.1763 1.00000
26 -4.9798 1.00528
27 -4.4514 0.11918
28 -3.1681 -0.00000
29 -2.0394 -0.00000
30 -0.6224 -0.00000
31 -0.4638 -0.00000
32 -0.2662 -0.00000
33 -0.1255 -0.00000
34 -0.0418 -0.00000
35 0.0645 -0.00000
36 0.1755 -0.00000
37 0.2248 -0.00000
38 0.2610 -0.00000
39 0.3006 -0.00000
40 0.3401 -0.00000
41 0.3999 -0.00000
42 0.4225 -0.00000
43 0.4704 -0.00000
44 0.4896 -0.00000
45 0.4995 -0.00000
46 0.5428 -0.00000
47 0.5675 -0.00000
48 0.5847 -0.00000
49 0.5950 -0.00000
50 0.6199 -0.00000
51 0.6381 -0.00000
52 0.6760 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.020 -0.004
27.540 38.439 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.167 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.376 -0.001 0.005 8.163
-0.003 -0.005 8.167 0.005 -0.001 15.246 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.326 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.110 -0.004
-0.009 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.110 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.125 -0.007 -0.007 15.168
total augmentation occupancy for first ion, spin component: 1
9.186 -4.584 -1.656 -1.557 -1.692 0.649 0.500 0.670
-4.584 2.586 1.161 0.965 1.192 -0.412 -0.255 -0.428
-1.656 1.161 5.120 -0.417 -0.444 -1.628 0.135 0.215
-1.557 0.965 -0.417 2.597 -0.523 0.134 -0.585 0.170
-1.692 1.192 -0.444 -0.523 4.969 0.214 0.171 -1.551
0.649 -0.412 -1.628 0.134 0.214 0.545 -0.036 -0.089
0.500 -0.255 0.135 -0.585 0.171 -0.036 0.156 -0.048
0.670 -0.428 0.215 0.170 -1.551 -0.089 -0.048 0.510
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.065 0.255 0.058 -0.001 -0.009 -0.003
0.015 0.065 0.153 0.154 0.055 -0.043 -0.002 -0.004
-0.049 0.255 0.154 0.561 0.140 -0.005 -0.050 -0.004
0.017 0.058 0.055 0.140 0.145 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1037.09350 1833.71342 170.35992 190.10927 -316.25690 -359.96409
Hartree 1695.11544 2211.62978 1037.11952 101.35818 -258.80952 -254.32087
E(xc) -214.49743 -213.20555 -214.42486 0.67180 0.04511 -0.42682
Local -3298.57573 -4582.64841 -1802.13007 -285.25144 573.37392 606.87474
n-local -85.78658 -84.51135 -95.11348 -1.53930 -2.95741 -1.32868
augment 13.10458 12.12379 16.49974 0.21751 0.58492 0.25817
Kinetic 849.37992 819.08155 883.20956 -5.50373 3.97679 8.88567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2221398 -2.8726262 -3.5355206 0.0622918 -0.0430836 -0.0218792
in kB -0.4302033 -0.3835381 -0.4720442 0.0083169 -0.0057523 -0.0029212
external PRESSURE = -0.4285952 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.572E+02 -.823E+02 0.102E+03 0.578E+02 0.805E+02 -.680E+00 -.659E+00 0.183E+01 -.775E-02 -.609E-02 -.176E-01
-.525E+02 0.347E+02 0.730E+02 0.509E+02 -.364E+02 -.719E+02 0.157E+01 0.170E+01 -.107E+01 0.161E-01 0.126E-01 -.376E-01
-.117E+03 -.133E+03 0.227E+02 0.118E+03 0.134E+03 -.227E+02 -.677E+00 -.561E+00 0.245E-01 0.280E-01 0.236E-01 -.121E-01
0.717E+02 0.169E+03 -.766E+02 -.761E+02 -.174E+03 0.794E+02 0.437E+01 0.497E+01 -.281E+01 -.154E-01 -.314E-01 0.835E-02
-.454E+02 -.115E+03 0.118E+02 0.463E+02 0.120E+03 -.121E+02 -.913E+00 -.432E+01 0.235E+00 -.336E-01 -.811E-01 0.115E-01
0.112E+03 -.164E+03 -.775E+01 -.115E+03 0.170E+03 0.763E+01 0.304E+01 -.644E+01 0.128E+00 -.402E-01 0.261E-01 -.131E-01
-.194E+02 0.301E+02 0.670E+02 0.199E+02 -.330E+02 -.716E+02 -.532E+00 0.297E+01 0.467E+01 0.118E-02 -.663E-03 -.873E-02
-.459E+02 -.351E+02 0.466E+02 0.490E+02 0.372E+02 -.509E+02 -.316E+01 -.212E+01 0.426E+01 0.471E-02 0.209E-02 -.166E-02
-.185E+02 -.508E+02 -.442E+02 0.183E+02 0.539E+02 0.490E+02 0.222E+00 -.315E+01 -.475E+01 0.586E-02 0.516E-02 -.186E-02
-.207E+02 0.779E+02 -.459E+01 0.231E+02 -.831E+02 0.423E+01 -.244E+01 0.515E+01 0.340E+00 0.226E-03 -.569E-02 0.317E-02
0.160E+02 0.123E+02 -.748E+02 -.169E+02 -.111E+02 0.802E+02 0.869E+00 -.117E+01 -.541E+01 -.499E-02 -.494E-02 0.300E-02
0.655E+02 0.310E+02 0.212E+02 -.705E+02 -.311E+02 -.238E+02 0.502E+01 0.112E+00 0.263E+01 -.464E-02 -.675E-02 -.181E-02
-.599E+02 0.441E+01 0.156E+01 0.649E+02 -.559E+01 -.158E+01 -.494E+01 0.120E+01 0.246E-01 -.154E-01 -.566E-02 0.148E-02
0.803E+01 -.373E+02 0.533E+02 -.884E+01 0.397E+02 -.580E+02 0.811E+00 -.246E+01 0.462E+01 -.129E-02 -.114E-01 0.107E-01
0.664E+01 -.466E+02 -.450E+02 -.731E+01 0.500E+02 0.492E+02 0.678E+00 -.333E+01 -.412E+01 -.212E-02 -.130E-01 -.633E-02
0.761E+02 -.149E+02 0.162E+02 -.816E+02 0.145E+02 -.177E+02 0.550E+01 0.405E+00 0.148E+01 -.608E-02 0.265E-02 -.597E-03
0.127E+02 -.479E+02 -.615E+02 -.124E+02 0.502E+02 0.666E+02 -.282E+00 -.238E+01 -.508E+01 -.707E-02 0.602E-02 -.875E-03
-.803E+01 -.610E+02 0.415E+02 0.106E+02 0.643E+02 -.452E+02 -.260E+01 -.331E+01 0.371E+01 -.787E-02 0.493E-02 -.486E-02
-.158E+03 0.122E+03 0.501E+02 0.184E+03 -.130E+03 -.693E+02 -.263E+02 0.818E+01 0.192E+02 -.108E-01 -.491E-01 -.194E-01
0.121E+03 0.170E+03 -.158E+02 -.142E+03 -.206E+03 0.194E+02 0.209E+02 0.366E+02 -.354E+01 0.130E-01 0.134E-01 -.104E-02
0.139E+03 0.535E+02 -.109E+02 -.156E+03 -.817E+02 0.862E+01 0.168E+02 0.282E+02 0.232E+01 -.857E-01 0.179E-01 -.419E-01
-----------------------------------------------------------------------------------------------
-.171E+02 -.595E+02 -.186E+02 0.568E-13 -.142E-13 -.302E-13 0.173E+02 0.596E+02 0.187E+02 -.174E+00 -.101E+00 -.131E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78321 10.22062 10.71969 0.012981 0.024170 0.011885
6.86288 10.93255 9.37157 0.010364 -0.002642 -0.010483
7.49779 12.10850 9.47827 0.004499 0.005214 0.005257
5.01008 7.64100 11.24624 0.010307 -0.004490 0.020905
24.49593 10.13370 9.67435 0.001032 -0.000949 -0.047254
3.63881 11.94593 10.58047 0.000313 0.012316 0.002326
6.96649 10.34842 8.44700 -0.001563 0.000029 0.008826
8.10195 12.51732 8.66281 -0.005783 -0.002125 0.005099
7.44929 12.71263 10.38992 -0.003447 -0.004467 -0.010331
5.48175 6.65142 11.17875 -0.003543 0.003408 -0.016573
4.84605 7.88513 12.30880 0.018080 0.009543 -0.016131
4.03685 7.62153 10.73315 -0.004456 -0.005451 -0.006898
25.58638 9.87235 9.66976 0.016837 0.007190 0.005982
24.33036 10.65828 8.70505 -0.001637 -0.003161 0.005699
24.36031 10.83344 10.52850 -0.002379 0.005515 0.021893
2.58140 11.86494 10.29471 -0.001988 0.011380 -0.007980
3.70262 12.40730 11.57927 0.004046 -0.009454 0.001407
4.16055 12.58978 9.85279 -0.006569 -0.005301 -0.000754
5.88767 8.58378 10.61875 -0.019361 -0.024380 0.009391
23.81184 8.96404 9.78964 -0.018000 -0.014069 0.013593
4.18131 10.62344 10.59150 -0.009733 -0.002273 0.004142
-----------------------------------------------------------------------------------
total drift: 0.004934 -0.015811 0.007524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7519709898 eV
energy without entropy= -111.7341457585 energy(sigma->0) = -111.74602925
d Force = 0.1616390E-03[ 0.801E-04, 0.243E-03] d Energy = 0.1767605E-03-0.151E-04
d Force =-0.4054661E+00[-0.402E+00,-0.409E+00] d Ewald =-0.4054666E+00 0.514E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000177 1 .order -0.000162 -0.000243 -0.000080
(g-gl).g = 0.734E-03 g.g = 0.750E-03 gl.gl = 0.602E-03
g(Force) = 0.750E-03 g(Stress)= 0.000E+00 ortho =-0.509E-04
gamma = 1.21929
trial = 0.35342
opt step = 0.52720 (harmonic = 0.52720) maximal distance =0.00562618
next E = -111.751976 (d E = -0.00018)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 245( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8656825E-05 (-0.2340211E-02)
number of electron 54.0000096 magnetization 1.7405525
augmentation part 2.3916834 magnetization 0.1761198
free energy = -0.111751973314E+03 energy without entropy= -0.111732801688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 245( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1698738E-04 (-0.3544560E-04)
number of electron 54.0000096 magnetization 1.7401751
augmentation part 2.3923270 magnetization 0.1838398
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4975
0.4975
free energy = -0.111751990301E+03 energy without entropy= -0.111732051880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 245( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1858445E-04 (-0.8654085E-05)
number of electron 54.0000096 magnetization 1.7401525
augmentation part 2.3907818 magnetization 0.1661983
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
1.1208 0.1866
free energy = -0.111751971717E+03 energy without entropy= -0.111734318882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 245( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4886797E-05 (-0.2581783E-05)
number of electron 54.0000096 magnetization 1.7401525
augmentation part 2.3907818 magnetization 0.1661983
free energy = -0.111751976603E+03 energy without entropy= -0.111735306355E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3610 2 -59.1310 3 -59.4009 4 -60.0043 5 -59.2581
6 -60.1063 7 -42.5263 8 -42.5558 9 -42.5648 10 -42.2637
11 -42.3021 12 -42.2236 13 -42.1557 14 -41.5014 15 -41.4527
16 -42.3637 17 -42.3614 18 -42.3641 19 -81.0733 20 -79.6763
21 -81.1176
E-fermi : -4.5546 XC(G=0): -0.2782 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9516 1.00000
2 -25.4875 1.00000
3 -24.4385 1.00000
4 -19.3890 1.00000
5 -17.5458 1.00000
6 -17.1657 1.00000
7 -15.7073 1.00000
8 -14.7396 1.00000
9 -13.3791 1.00000
10 -12.2686 1.00000
11 -11.9398 1.00000
12 -11.4300 1.00000
13 -11.3651 1.00000
14 -11.1689 1.00000
15 -10.9345 1.00000
16 -10.7248 1.00000
17 -10.3946 1.00000
18 -10.3461 1.00000
19 -9.5319 1.00000
20 -9.0636 1.00000
21 -8.2270 1.00000
22 -7.8796 1.00000
23 -7.8317 1.00000
24 -7.3758 1.00000
25 -7.2708 1.00000
26 -6.4384 1.00000
27 -5.3799 1.00000
28 -4.6585 0.88071
29 -2.1220 -0.00000
30 -0.7473 -0.00000
31 -0.5841 -0.00000
32 -0.3342 -0.00000
33 -0.2321 -0.00000
34 -0.1129 -0.00000
35 -0.0963 -0.00000
36 0.1484 -0.00000
37 0.1728 -0.00000
38 0.2411 -0.00000
39 0.2768 -0.00000
40 0.3109 -0.00000
41 0.3529 -0.00000
42 0.3564 -0.00000
43 0.4134 -0.00000
44 0.4609 -0.00000
45 0.4862 -0.00000
46 0.5365 -0.00000
47 0.5690 -0.00000
48 0.5864 -0.00000
49 0.5988 -0.00000
50 0.6237 -0.00000
51 0.6385 -0.00000
52 0.6765 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8598 1.00000
2 -25.3976 1.00000
3 -23.5473 1.00000
4 -19.3456 1.00000
5 -17.5166 1.00000
6 -17.1457 1.00000
7 -15.3816 1.00000
8 -14.6672 1.00000
9 -13.2794 1.00000
10 -12.2201 1.00000
11 -11.8752 1.00000
12 -11.3702 1.00000
13 -11.3365 1.00000
14 -11.1314 1.00000
15 -10.9188 1.00000
16 -10.3429 1.00000
17 -10.2526 1.00000
18 -10.0762 1.00000
19 -9.1019 1.00000
20 -8.8749 1.00000
21 -8.0436 1.00000
22 -7.7980 1.00000
23 -7.7415 1.00000
24 -7.3241 1.00000
25 -7.1773 1.00000
26 -4.9774 1.00544
27 -4.4486 0.11386
28 -3.1698 -0.00000
29 -2.0375 -0.00000
30 -0.6218 -0.00000
31 -0.4597 -0.00000
32 -0.2632 -0.00000
33 -0.1184 -0.00000
34 -0.0376 -0.00000
35 0.0680 -0.00000
36 0.1735 -0.00000
37 0.2237 -0.00000
38 0.2611 -0.00000
39 0.3022 -0.00000
40 0.3312 -0.00000
41 0.4016 -0.00000
42 0.4236 -0.00000
43 0.4673 -0.00000
44 0.4899 -0.00000
45 0.5000 -0.00000
46 0.5380 -0.00000
47 0.5601 -0.00000
48 0.5768 -0.00000
49 0.5902 -0.00000
50 0.6154 -0.00000
51 0.6328 -0.00000
52 0.6735 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.020 -0.004
27.540 38.439 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.167 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.376 -0.001 0.005 8.163
-0.003 -0.005 8.167 0.005 -0.001 15.246 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.675 27.459 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.459 38.326 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.110 -0.004
-0.009 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.110 -0.004 -0.006 15.140 -0.007
-0.016 -0.023 -0.004 -0.004 8.125 -0.007 -0.007 15.168
total augmentation occupancy for first ion, spin component: 1
9.186 -4.585 -1.653 -1.558 -1.696 0.648 0.500 0.672
-4.585 2.587 1.159 0.966 1.194 -0.411 -0.255 -0.429
-1.653 1.159 5.117 -0.415 -0.444 -1.627 0.135 0.215
-1.558 0.966 -0.415 2.599 -0.523 0.134 -0.585 0.170
-1.696 1.194 -0.444 -0.523 4.972 0.214 0.171 -1.552
0.648 -0.411 -1.627 0.134 0.214 0.544 -0.036 -0.089
0.500 -0.255 0.135 -0.585 0.171 -0.036 0.156 -0.048
0.672 -0.429 0.215 0.170 -1.552 -0.089 -0.048 0.511
total augmentation occupancy for first ion, spin component: 2
0.560 -0.354 0.014 -0.051 0.016 -0.012 -0.018 -0.010
-0.354 0.288 0.066 0.257 0.058 -0.002 -0.009 -0.003
0.014 0.066 0.153 0.154 0.055 -0.043 -0.002 -0.004
-0.051 0.257 0.154 0.563 0.140 -0.005 -0.050 -0.004
0.016 0.058 0.055 0.140 0.144 -0.004 -0.000 -0.043
-0.012 -0.002 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1036.85897 1834.17128 170.33341 190.16496 -316.17325 -360.26847
Hartree 1694.75623 2212.14334 1037.38669 101.39908 -258.77208 -254.52372
E(xc) -214.50073 -213.20761 -214.42899 0.67125 0.04429 -0.42737
Local -3297.93741 -4583.61065 -1802.52575 -285.38821 573.24611 607.33699
n-local -85.73210 -84.48563 -95.07831 -1.55158 -2.94668 -1.32637
augment 13.08770 12.11444 16.49380 0.22315 0.58338 0.26152
Kinetic 849.28423 819.04331 883.25355 -5.43853 3.97176 8.93209
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2389541 -2.8873700 -3.6214542 0.0801243 -0.0464805 -0.0153347
in kB -0.4324482 -0.3855066 -0.4835177 0.0106978 -0.0062058 -0.0020474
external PRESSURE = -0.4338242 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.571E+02 -.822E+02 0.102E+03 0.578E+02 0.805E+02 -.694E+00 -.695E+00 0.176E+01 -.145E-01 -.131E-01 -.349E-01
-.526E+02 0.348E+02 0.730E+02 0.509E+02 -.366E+02 -.719E+02 0.158E+01 0.170E+01 -.108E+01 0.353E-01 0.246E-01 -.707E-01
-.117E+03 -.134E+03 0.228E+02 0.118E+03 0.134E+03 -.227E+02 -.679E+00 -.552E+00 0.252E-01 0.385E-01 0.462E-01 -.305E-01
0.718E+02 0.169E+03 -.766E+02 -.761E+02 -.174E+03 0.794E+02 0.438E+01 0.497E+01 -.281E+01 -.316E-01 -.608E-01 0.104E-01
-.454E+02 -.115E+03 0.119E+02 0.464E+02 0.120E+03 -.122E+02 -.920E+00 -.431E+01 0.232E+00 -.722E-01 -.160E+00 0.165E-01
0.112E+03 -.164E+03 -.777E+01 -.115E+03 0.170E+03 0.766E+01 0.303E+01 -.644E+01 0.126E+00 -.631E-01 0.490E-01 -.160E-01
-.194E+02 0.301E+02 0.669E+02 0.199E+02 -.330E+02 -.716E+02 -.535E+00 0.297E+01 0.467E+01 0.425E-02 -.221E-02 -.162E-01
-.459E+02 -.352E+02 0.467E+02 0.490E+02 0.373E+02 -.509E+02 -.315E+01 -.212E+01 0.426E+01 0.628E-02 0.555E-02 -.523E-02
-.185E+02 -.508E+02 -.442E+02 0.183E+02 0.540E+02 0.489E+02 0.223E+00 -.315E+01 -.474E+01 0.836E-02 0.122E-01 -.376E-02
-.206E+02 0.780E+02 -.446E+01 0.230E+02 -.831E+02 0.409E+01 -.243E+01 0.516E+01 0.353E+00 -.154E-02 -.107E-01 0.223E-02
0.159E+02 0.123E+02 -.749E+02 -.167E+02 -.111E+02 0.802E+02 0.859E+00 -.117E+01 -.541E+01 -.783E-02 -.112E-01 0.609E-02
0.655E+02 0.309E+02 0.211E+02 -.705E+02 -.310E+02 -.237E+02 0.503E+01 0.103E+00 0.262E+01 -.911E-02 -.104E-01 -.183E-02
-.599E+02 0.442E+01 0.156E+01 0.649E+02 -.560E+01 -.159E+01 -.494E+01 0.120E+01 0.252E-01 -.302E-01 -.119E-01 0.198E-02
0.806E+01 -.373E+02 0.533E+02 -.887E+01 0.397E+02 -.580E+02 0.815E+00 -.246E+01 0.462E+01 -.426E-02 -.230E-01 0.196E-01
0.665E+01 -.466E+02 -.450E+02 -.733E+01 0.500E+02 0.492E+02 0.681E+00 -.334E+01 -.413E+01 -.513E-02 -.261E-01 -.139E-01
0.761E+02 -.149E+02 0.163E+02 -.816E+02 0.145E+02 -.178E+02 0.550E+01 0.403E+00 0.149E+01 -.121E-01 0.484E-02 -.200E-02
0.127E+02 -.478E+02 -.615E+02 -.124E+02 0.502E+02 0.666E+02 -.277E+00 -.237E+01 -.508E+01 -.123E-01 0.107E-01 0.121E-02
-.807E+01 -.610E+02 0.414E+02 0.107E+02 0.643E+02 -.451E+02 -.261E+01 -.331E+01 0.370E+01 -.100E-01 0.102E-01 -.694E-02
-.158E+03 0.122E+03 0.502E+02 0.184E+03 -.130E+03 -.694E+02 -.263E+02 0.819E+01 0.192E+02 -.125E-01 -.114E+00 -.448E-01
0.121E+03 0.170E+03 -.159E+02 -.142E+03 -.206E+03 0.194E+02 0.209E+02 0.366E+02 -.355E+01 0.163E-01 0.247E-01 -.286E-02
0.139E+03 0.535E+02 -.109E+02 -.156E+03 -.816E+02 0.868E+01 0.168E+02 0.282E+02 0.231E+01 -.141E+00 0.149E-01 -.610E-01
-----------------------------------------------------------------------------------------------
-.169E+02 -.593E+02 -.184E+02 0.853E-13 -.142E-13 0.178E-14 0.173E+02 0.595E+02 0.186E+02 -.318E+00 -.240E+00 -.253E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78363 10.22052 10.71998 0.025273 0.022300 0.024142
6.86325 10.93277 9.37174 -0.005683 -0.035810 -0.021717
7.49692 12.10884 9.47795 0.014961 0.030352 0.011476
5.00979 7.64101 11.24614 0.018104 -0.000825 0.020476
24.49575 10.13344 9.67423 -0.003928 0.010796 -0.063289
3.63966 11.94585 10.58104 -0.004264 0.009693 0.000274
6.96759 10.34812 8.44721 -0.002626 0.006959 0.016958
8.10052 12.51780 8.66224 -0.003047 -0.000180 0.004186
7.44810 12.71339 10.38952 -0.003744 -0.006704 -0.015189
5.48061 6.65124 11.17640 -0.004962 0.000787 -0.015019
4.84762 7.88396 12.30932 0.018574 0.009327 -0.018195
4.03607 7.62333 10.73424 -0.008933 -0.005520 -0.008292
25.58616 9.87213 9.66954 0.019133 0.004771 0.005830
24.32958 10.65803 8.70491 0.002590 -0.004066 0.004488
24.35989 10.83319 10.52778 -0.000383 0.013393 0.035406
2.58240 11.86521 10.29382 0.005932 0.012386 -0.005812
3.70239 12.40663 11.58027 0.004371 -0.010282 -0.001197
4.16240 12.58997 9.85425 -0.007185 -0.006257 0.000718
5.88781 8.58345 10.61861 -0.022754 -0.019962 0.007813
23.81152 8.96406 9.78971 -0.025616 -0.033980 0.016157
4.18184 10.62315 10.59206 -0.015812 0.002822 0.000787
-----------------------------------------------------------------------------------
total drift: -0.001249 -0.020960 0.014051
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7519766034 eV
energy without entropy= -111.7353063551 energy(sigma->0) = -111.74641985
d Force = 0.2144587E-04[ 0.348E-05, 0.394E-04] d Energy = 0.5613577E-05 0.158E-04
d Force =-0.1968181E+00[-0.196E+00,-0.198E+00] d Ewald =-0.1968181E+00 0.545E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6962916E-04 (-0.1072356E-01)
number of electron 54.0000102 magnetization 1.7408893
augmentation part 2.3910638 magnetization 0.1727901
free energy = -0.111751902087E+03 energy without entropy= -0.111733375878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 2) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1913671E-03 (-0.1960207E-03)
number of electron 54.0000102 magnetization 1.7404850
augmentation part 2.3924458 magnetization 0.1872375
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3781
0.3781
free energy = -0.111752093455E+03 energy without entropy= -0.111731637573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7731832E-05 (-0.1959199E-04)
number of electron 54.0000102 magnetization 1.7405379
augmentation part 2.3909621 magnetization 0.1717824
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
1.0080 0.3055
free energy = -0.111752101186E+03 energy without entropy= -0.111733848341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5527461E-04 (-0.1252082E-04)
number of electron 54.0000102 magnetization 1.7411504
augmentation part 2.3901900 magnetization 0.1610032
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7425
1.1423 0.5426 0.5426
free energy = -0.111752156461E+03 energy without entropy= -0.111735110180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1178930E-03 (-0.1430289E-04)
number of electron 54.0000102 magnetization 1.7408904
augmentation part 2.3927338 magnetization 0.1916406
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
1.9023 0.8813 0.3843 0.3843
free energy = -0.111752038568E+03 energy without entropy= -0.111731207084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2246606E-04 (-0.9143294E-05)
number of electron 54.0000102 magnetization 1.7409302
augmentation part 2.3913030 magnetization 0.1753460
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
2.1288 2.1288 0.7351 0.3896 0.3896
free energy = -0.111752061034E+03 energy without entropy= -0.111733209603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4782454E-04 (-0.4718634E-05)
number of electron 54.0000102 magnetization 1.7410086
augmentation part 2.3910743 magnetization 0.1725305
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0108
1.7225 1.7225 1.1518 0.3913 0.3913 0.6854
free energy = -0.111752108859E+03 energy without entropy= -0.111733659596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3598062E-04 (-0.5777344E-05)
number of electron 54.0000102 magnetization 1.7409834
augmentation part 2.3913355 magnetization 0.1756260
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1234
2.2828 1.6264 1.6264 0.3913 0.3913 0.8687 0.6768
free energy = -0.111752144839E+03 energy without entropy= -0.111733270860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5609392E-05 (-0.5219789E-05)
number of electron 54.0000102 magnetization 1.7409834
augmentation part 2.3913355 magnetization 0.1756260
free energy = -0.111752150449E+03 energy without entropy= -0.111733205659E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3572 2 -59.1288 3 -59.3993 4 -59.9978 5 -59.2630
6 -60.1059 7 -42.5271 8 -42.5580 9 -42.5681 10 -42.2609
11 -42.3022 12 -42.2149 13 -42.1594 14 -41.5023 15 -41.4628
16 -42.3628 17 -42.3605 18 -42.3653 19 -81.0637 20 -79.6904
21 -81.1126
E-fermi : -4.5596 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 -25.9453 1.00000
2 -25.4810 1.00000
3 -24.4443 1.00000
4 -19.3884 1.00000
5 -17.5408 1.00000
6 -17.1601 1.00000
7 -15.7140 1.00000
8 -14.7382 1.00000
9 -13.3756 1.00000
10 -12.2618 1.00000
11 -11.9399 1.00000
12 -11.4280 1.00000
13 -11.3617 1.00000
14 -11.1671 1.00000
15 -10.9292 1.00000
16 -10.7314 1.00000
17 -10.3919 1.00000
18 -10.3498 1.00000
19 -9.5395 1.00000
20 -9.0638 1.00000
21 -8.2239 1.00000
22 -7.8731 1.00000
23 -7.8283 1.00000
24 -7.3712 1.00000
25 -7.2657 1.00000
26 -6.4525 1.00000
27 -5.3902 1.00000
28 -4.6597 0.87036
29 -2.1211 -0.00000
30 -0.7454 -0.00000
31 -0.5753 -0.00000
32 -0.3280 -0.00000
33 -0.2213 -0.00000
34 -0.1029 -0.00000
35 -0.0855 -0.00000
36 0.1375 -0.00000
37 0.1717 -0.00000
38 0.2440 -0.00000
39 0.2784 -0.00000
40 0.3116 -0.00000
41 0.3519 -0.00000
42 0.3599 -0.00000
43 0.4354 -0.00000
44 0.4838 -0.00000
45 0.4995 -0.00000
46 0.5437 -0.00000
47 0.5723 -0.00000
48 0.5914 -0.00000
49 0.6021 -0.00000
50 0.6201 -0.00000
51 0.6290 -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 -25.8531 1.00000
2 -25.3908 1.00000
3 -23.5496 1.00000
4 -19.3448 1.00000
5 -17.5116 1.00000
6 -17.1401 1.00000
7 -15.3881 1.00000
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12 -11.3679 1.00000
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16 -10.3403 1.00000
17 -10.2556 1.00000
18 -10.0822 1.00000
19 -9.1083 1.00000
20 -8.8747 1.00000
21 -8.0389 1.00000
22 -7.7906 1.00000
23 -7.7389 1.00000
24 -7.3199 1.00000
25 -7.1713 1.00000
26 -4.9853 1.00516
27 -4.4576 0.12447
28 -3.1704 -0.00000
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31 -0.4668 -0.00000
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33 -0.1392 -0.00000
34 -0.0513 -0.00000
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48 0.5696 -0.00000
49 0.5866 -0.00000
50 0.6143 -0.00000
51 0.6377 -0.00000
52 0.6781 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.020 -0.004
27.540 38.438 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.376 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.022
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.165 -4.572 -1.641 -1.558 -1.698 0.644 0.500 0.673
-4.572 2.579 1.152 0.965 1.195 -0.409 -0.255 -0.429
-1.641 1.152 5.099 -0.414 -0.440 -1.621 0.134 0.213
-1.558 0.965 -0.414 2.595 -0.523 0.133 -0.584 0.170
-1.698 1.195 -0.440 -0.523 4.967 0.213 0.171 -1.550
0.644 -0.409 -1.621 0.133 0.213 0.542 -0.035 -0.088
0.500 -0.255 0.134 -0.584 0.171 -0.035 0.156 -0.048
0.673 -0.429 0.213 0.170 -1.550 -0.088 -0.048 0.510
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.287 0.065 0.256 0.058 -0.001 -0.009 -0.003
0.015 0.065 0.153 0.154 0.055 -0.043 -0.002 -0.004
-0.049 0.256 0.154 0.562 0.140 -0.005 -0.050 -0.004
0.017 0.058 0.055 0.140 0.145 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1035.93796 1834.65507 170.72133 190.23495 -316.19786 -360.94144
Hartree 1694.46784 2212.27575 1037.06742 101.54876 -258.78303 -254.84874
E(xc) -214.49809 -213.20167 -214.42099 0.67107 0.04314 -0.42443
Local -3296.85078 -4584.19593 -1802.27322 -285.56316 573.38813 608.17521
n-local -85.82357 -84.57826 -95.15630 -1.52497 -2.92943 -1.38040
augment 13.11438 12.12886 16.50564 0.21325 0.57288 0.28477
Kinetic 849.49625 819.13938 883.17210 -5.49271 3.82833 9.10506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2118600 -2.8326398 -3.4398730 0.0871798 -0.0778446 -0.0299727
in kB -0.4288308 -0.3781993 -0.4592739 0.0116398 -0.0103934 -0.0040018
external PRESSURE = -0.4221013 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.570E+02 -.826E+02 0.102E+03 0.576E+02 0.807E+02 -.633E+00 -.678E+00 0.190E+01 -.267E-03 0.261E-02 0.162E-02
-.526E+02 0.350E+02 0.729E+02 0.511E+02 -.367E+02 -.718E+02 0.156E+01 0.170E+01 -.104E+01 -.124E-02 0.386E-03 0.220E-02
-.117E+03 -.134E+03 0.228E+02 0.118E+03 0.134E+03 -.228E+02 -.682E+00 -.558E+00 0.196E-01 -.429E-02 0.297E-03 -.740E-04
0.719E+02 0.169E+03 -.767E+02 -.763E+02 -.174E+03 0.795E+02 0.437E+01 0.496E+01 -.283E+01 0.139E-02 0.315E-02 -.490E-03
-.455E+02 -.115E+03 0.121E+02 0.465E+02 0.120E+03 -.124E+02 -.924E+00 -.432E+01 0.276E+00 0.206E-03 0.482E-02 -.693E-02
0.112E+03 -.164E+03 -.784E+01 -.115E+03 0.170E+03 0.772E+01 0.302E+01 -.644E+01 0.121E+00 0.465E-02 -.160E-02 0.203E-02
-.195E+02 0.301E+02 0.669E+02 0.200E+02 -.331E+02 -.716E+02 -.544E+00 0.298E+01 0.467E+01 -.587E-04 0.410E-03 0.619E-03
-.458E+02 -.352E+02 0.467E+02 0.489E+02 0.373E+02 -.510E+02 -.315E+01 -.212E+01 0.427E+01 -.709E-03 0.423E-04 0.734E-04
-.185E+02 -.509E+02 -.442E+02 0.182E+02 0.540E+02 0.489E+02 0.229E+00 -.315E+01 -.475E+01 -.828E-03 -.156E-03 -.429E-04
-.205E+02 0.780E+02 -.416E+01 0.229E+02 -.832E+02 0.377E+01 -.243E+01 0.516E+01 0.383E+00 0.125E-03 0.652E-03 0.416E-04
0.157E+02 0.124E+02 -.749E+02 -.165E+02 -.113E+02 0.803E+02 0.841E+00 -.116E+01 -.542E+01 0.198E-03 0.704E-03 -.325E-03
0.656E+02 0.307E+02 0.210E+02 -.706E+02 -.308E+02 -.236E+02 0.503E+01 0.832E-01 0.261E+01 0.501E-03 0.449E-03 0.502E-04
-.599E+02 0.441E+01 0.154E+01 0.648E+02 -.560E+01 -.155E+01 -.494E+01 0.120E+01 0.207E-01 0.101E-02 0.348E-03 -.237E-03
0.811E+01 -.373E+02 0.534E+02 -.894E+01 0.398E+02 -.580E+02 0.823E+00 -.247E+01 0.463E+01 -.310E-03 0.528E-03 -.818E-03
0.665E+01 -.467E+02 -.450E+02 -.733E+01 0.500E+02 0.492E+02 0.683E+00 -.334E+01 -.412E+01 0.140E-03 0.104E-02 0.242E-03
0.761E+02 -.150E+02 0.164E+02 -.815E+02 0.146E+02 -.179E+02 0.549E+01 0.399E+00 0.150E+01 0.293E-03 -.166E-03 0.203E-03
0.128E+02 -.477E+02 -.616E+02 -.125E+02 0.501E+02 0.667E+02 -.267E+00 -.236E+01 -.508E+01 0.886E-03 -.299E-03 0.103E-03
-.818E+01 -.611E+02 0.413E+02 0.108E+02 0.644E+02 -.450E+02 -.262E+01 -.331E+01 0.369E+01 0.730E-03 -.201E-03 0.296E-03
-.158E+03 0.122E+03 0.503E+02 0.184E+03 -.130E+03 -.696E+02 -.262E+02 0.819E+01 0.193E+02 -.817E-03 0.184E-02 0.200E-02
0.121E+03 0.169E+03 -.161E+02 -.142E+03 -.206E+03 0.197E+02 0.209E+02 0.366E+02 -.361E+01 -.480E-02 -.210E-03 -.126E-02
0.139E+03 0.535E+02 -.111E+02 -.156E+03 -.817E+02 0.877E+01 0.168E+02 0.282E+02 0.233E+01 0.715E-02 0.752E-03 0.596E-02
-----------------------------------------------------------------------------------------------
-.173E+02 -.595E+02 -.189E+02 0.000E+00 0.000E+00 0.373E-13 0.173E+02 0.595E+02 0.189E+02 0.395E-02 0.154E-01 0.526E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78492 10.22069 10.72098 0.007065 -0.029796 -0.013247
6.86391 10.93263 9.37173 -0.001880 -0.022234 -0.000246
7.49536 12.11005 9.47750 0.009773 0.017259 0.006930
5.00949 7.64101 11.24628 0.005549 -0.005570 -0.001798
24.49530 10.13309 9.67294 0.000159 -0.027400 -0.033683
3.64135 11.94585 10.58224 -0.016334 0.006266 -0.001100
6.96981 10.34761 8.44793 -0.005586 -0.001214 0.011489
8.09751 12.51879 8.66113 0.005919 0.008118 -0.002456
7.44557 12.71487 10.38843 -0.003638 -0.000198 -0.008281
5.47816 6.65088 11.17127 -0.006214 -0.010623 -0.007398
4.85118 7.88169 12.31009 0.014938 0.006992 -0.004905
4.03431 7.62699 10.73634 -0.005215 -0.007164 0.000907
25.58604 9.87177 9.66920 0.001956 0.012111 0.008224
24.32801 10.65744 8.70471 -0.001337 0.004377 -0.010274
24.35900 10.83288 10.52687 0.003565 0.003730 0.025050
2.58457 11.86598 10.29189 0.014121 0.013351 -0.000646
3.70199 12.40507 11.58232 0.001153 -0.008234 -0.003580
4.16613 12.59026 9.85730 -0.005845 -0.004180 0.001155
5.88774 8.58243 10.61846 -0.004528 0.031951 0.012132
23.81045 8.96352 9.79013 -0.006449 0.005558 0.012788
4.18270 10.62259 10.59324 -0.007171 0.006899 0.008939
-----------------------------------------------------------------------------------
total drift: 0.005185 -0.011986 0.003686
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7521504486 eV
energy without entropy= -111.7332056586 energy(sigma->0) = -111.74583552
d Force = 0.1830153E-03[ 0.708E-04, 0.295E-03] d Energy = 0.1738452E-03 0.917E-05
d Force = 0.4929821E-01[ 0.534E-01, 0.452E-01] d Ewald = 0.4929785E-01 0.360E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000174 1 .order -0.000183 -0.000295 -0.000071
(g-gl).g = 0.782E-03 g.g = 0.834E-03 gl.gl = 0.750E-03
g(Force) = 0.834E-03 g(Stress)= 0.000E+00 ortho = 0.200E-04
gamma = 1.04325
trial = 0.34551
opt step = 0.45451 (harmonic = 0.45451) maximal distance =0.00490266
next E = -111.752171 (d E = -0.00019)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 247( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4836033E-05 (-0.1078169E-02)
number of electron 54.0000104 magnetization 1.7412188
augmentation part 2.3909846 magnetization 0.1729189
free energy = -0.111752149675E+03 energy without entropy= -0.111733669526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 247( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1862710E-04 (-0.2259947E-04)
number of electron 54.0000104 magnetization 1.7410668
augmentation part 2.3918403 magnetization 0.1818280
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3009
0.3009
free energy = -0.111752168302E+03 energy without entropy= -0.111732460061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 247( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1341667E-05 (-0.2966325E-05)
number of electron 54.0000104 magnetization 1.7410668
augmentation part 2.3918403 magnetization 0.1818280
free energy = -0.111752166961E+03 energy without entropy= -0.111733157072E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3574 2 -59.1292 3 -59.3995 4 -59.9977 5 -59.2626
6 -60.1051 7 -42.5280 8 -42.5589 9 -42.5697 10 -42.2608
11 -42.3033 12 -42.2136 13 -42.1580 14 -41.5095 15 -41.4573
16 -42.3595 17 -42.3617 18 -42.3654 19 -81.0615 20 -79.6914
21 -81.1129
E-fermi : -4.5609 XC(G=0): -0.2773 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9444 1.00000
2 -25.4800 1.00000
3 -24.4429 1.00000
4 -19.3888 1.00000
5 -17.5399 1.00000
6 -17.1589 1.00000
7 -15.7144 1.00000
8 -14.7384 1.00000
9 -13.3753 1.00000
10 -12.2606 1.00000
11 -11.9406 1.00000
12 -11.4280 1.00000
13 -11.3611 1.00000
14 -11.1674 1.00000
15 -10.9282 1.00000
16 -10.7312 1.00000
17 -10.3917 1.00000
18 -10.3496 1.00000
19 -9.5396 1.00000
20 -9.0644 1.00000
21 -8.2238 1.00000
22 -7.8720 1.00000
23 -7.8279 1.00000
24 -7.3705 1.00000
25 -7.2650 1.00000
26 -6.4536 1.00000
27 -5.3909 1.00000
28 -4.6608 0.86985
29 -2.1214 -0.00000
30 -0.7450 -0.00000
31 -0.5739 -0.00000
32 -0.3271 -0.00000
33 -0.2196 -0.00000
34 -0.1020 -0.00000
35 -0.0838 -0.00000
36 0.1374 -0.00000
37 0.1728 -0.00000
38 0.2455 -0.00000
39 0.2796 -0.00000
40 0.3136 -0.00000
41 0.3533 -0.00000
42 0.3608 -0.00000
43 0.4406 -0.00000
44 0.4874 -0.00000
45 0.5005 -0.00000
46 0.5454 -0.00000
47 0.5750 -0.00000
48 0.5913 -0.00000
49 0.6020 -0.00000
50 0.6209 -0.00000
51 0.6327 -0.00000
52 0.6716 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8522 1.00000
2 -25.3898 1.00000
3 -23.5481 1.00000
4 -19.3452 1.00000
5 -17.5106 1.00000
6 -17.1389 1.00000
7 -15.3885 1.00000
8 -14.6659 1.00000
9 -13.2750 1.00000
10 -12.2118 1.00000
11 -11.8761 1.00000
12 -11.3679 1.00000
13 -11.3330 1.00000
14 -11.1300 1.00000
15 -10.9125 1.00000
16 -10.3402 1.00000
17 -10.2550 1.00000
18 -10.0827 1.00000
19 -9.1083 1.00000
20 -8.8753 1.00000
21 -8.0385 1.00000
22 -7.7892 1.00000
23 -7.7388 1.00000
24 -7.3194 1.00000
25 -7.1704 1.00000
26 -4.9858 1.00524
27 -4.4591 0.12491
28 -3.1722 -0.00000
29 -2.0369 -0.00000
30 -0.6346 -0.00000
31 -0.4670 -0.00000
32 -0.2779 -0.00000
33 -0.1418 -0.00000
34 -0.0530 -0.00000
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37 0.2005 -0.00000
38 0.2562 -0.00000
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41 0.3824 -0.00000
42 0.3982 -0.00000
43 0.4611 -0.00000
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45 0.4887 -0.00000
46 0.5259 -0.00000
47 0.5572 -0.00000
48 0.5688 -0.00000
49 0.5843 -0.00000
50 0.6119 -0.00000
51 0.6354 -0.00000
52 0.6768 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.020 -0.004
27.540 38.438 -0.002 0.015 -0.003 -0.004 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.376 -0.001 0.005 8.163
-0.003 -0.004 8.166 0.005 -0.001 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.246 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.022
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.160 -4.568 -1.638 -1.557 -1.699 0.642 0.500 0.673
-4.568 2.577 1.150 0.964 1.196 -0.408 -0.255 -0.430
-1.638 1.150 5.094 -0.414 -0.438 -1.619 0.134 0.212
-1.557 0.964 -0.414 2.594 -0.523 0.133 -0.584 0.170
-1.699 1.196 -0.438 -0.523 4.965 0.212 0.171 -1.550
0.642 -0.408 -1.619 0.133 0.212 0.541 -0.035 -0.088
0.500 -0.255 0.134 -0.584 0.171 -0.035 0.156 -0.048
0.673 -0.430 0.212 0.170 -1.550 -0.088 -0.048 0.510
total augmentation occupancy for first ion, spin component: 2
0.562 -0.354 0.015 -0.048 0.017 -0.012 -0.018 -0.010
-0.354 0.287 0.065 0.255 0.058 -0.001 -0.009 -0.003
0.015 0.065 0.153 0.154 0.055 -0.043 -0.002 -0.004
-0.048 0.255 0.154 0.561 0.140 -0.005 -0.050 -0.004
0.017 0.058 0.055 0.140 0.145 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1035.64709 1834.80607 170.84393 190.25652 -316.20549 -361.15325
Hartree 1694.27985 2212.44220 1037.07672 101.58509 -258.76220 -254.99927
E(xc) -214.49713 -213.19943 -214.41961 0.67055 0.04349 -0.42561
Local -3296.38734 -4584.52132 -1802.36546 -285.62213 573.36071 608.54300
n-local -85.82721 -84.59084 -95.15532 -1.52066 -2.93323 -1.37604
augment 13.11506 12.12986 16.50453 0.21192 0.57524 0.28174
Kinetic 849.51349 819.15285 883.15024 -5.49297 3.84571 9.08697
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2120332 -2.8364659 -3.4208199 0.0883427 -0.0757750 -0.0424613
in kB -0.4288539 -0.3787101 -0.4567300 0.0117951 -0.0101171 -0.0056692
external PRESSURE = -0.4214313 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.570E+02 -.826E+02 0.102E+03 0.576E+02 0.807E+02 -.625E+00 -.687E+00 0.191E+01 0.298E-02 0.283E-02 0.296E-02
-.527E+02 0.351E+02 0.729E+02 0.511E+02 -.368E+02 -.718E+02 0.156E+01 0.170E+01 -.104E+01 -.421E-02 -.932E-03 0.690E-02
-.117E+03 -.134E+03 0.228E+02 0.118E+03 0.134E+03 -.228E+02 -.681E+00 -.562E+00 0.183E-01 0.393E-02 -.834E-02 0.662E-02
0.720E+02 0.169E+03 -.767E+02 -.764E+02 -.174E+03 0.796E+02 0.437E+01 0.496E+01 -.284E+01 0.372E-02 0.653E-02 0.753E-03
-.456E+02 -.115E+03 0.121E+02 0.465E+02 0.119E+03 -.124E+02 -.927E+00 -.432E+01 0.283E+00 0.108E-01 0.156E-01 0.356E-02
0.112E+03 -.164E+03 -.786E+01 -.115E+03 0.170E+03 0.774E+01 0.302E+01 -.644E+01 0.121E+00 -.157E-02 -.293E-02 -.326E-02
-.195E+02 0.301E+02 0.669E+02 0.201E+02 -.331E+02 -.715E+02 -.547E+00 0.298E+01 0.467E+01 -.111E-02 0.797E-03 0.112E-02
-.458E+02 -.352E+02 0.468E+02 0.489E+02 0.373E+02 -.510E+02 -.315E+01 -.212E+01 0.428E+01 0.128E-02 -.130E-02 0.108E-02
-.184E+02 -.509E+02 -.442E+02 0.182E+02 0.541E+02 0.489E+02 0.230E+00 -.315E+01 -.475E+01 0.823E-03 -.201E-02 0.122E-02
-.204E+02 0.781E+02 -.407E+01 0.229E+02 -.832E+02 0.367E+01 -.242E+01 0.516E+01 0.392E+00 0.143E-02 0.470E-03 0.147E-02
0.156E+02 0.125E+02 -.749E+02 -.164E+02 -.113E+02 0.804E+02 0.835E+00 -.116E+01 -.543E+01 -.166E-03 0.216E-02 0.141E-03
0.656E+02 0.307E+02 0.209E+02 -.707E+02 -.308E+02 -.235E+02 0.503E+01 0.773E-01 0.261E+01 0.740E-03 -.617E-04 -.745E-03
-.599E+02 0.441E+01 0.153E+01 0.648E+02 -.559E+01 -.154E+01 -.494E+01 0.120E+01 0.188E-01 0.228E-02 0.165E-02 0.345E-03
0.813E+01 -.373E+02 0.534E+02 -.896E+01 0.398E+02 -.580E+02 0.825E+00 -.247E+01 0.464E+01 0.129E-02 0.272E-02 -.133E-02
0.666E+01 -.467E+02 -.450E+02 -.734E+01 0.500E+02 0.491E+02 0.683E+00 -.333E+01 -.412E+01 0.125E-02 0.224E-02 0.133E-02
0.760E+02 -.150E+02 0.165E+02 -.815E+02 0.146E+02 -.180E+02 0.549E+01 0.398E+00 0.151E+01 0.962E-03 -.179E-03 0.468E-03
0.128E+02 -.477E+02 -.616E+02 -.126E+02 0.501E+02 0.667E+02 -.263E+00 -.236E+01 -.508E+01 0.383E-03 -.936E-04 -.117E-02
-.821E+01 -.611E+02 0.412E+02 0.108E+02 0.644E+02 -.449E+02 -.262E+01 -.331E+01 0.369E+01 -.134E-02 -.859E-03 -.723E-03
-.158E+03 0.121E+03 0.504E+02 0.184E+03 -.130E+03 -.697E+02 -.262E+02 0.818E+01 0.193E+02 0.606E-02 0.303E-01 0.564E-02
0.121E+03 0.169E+03 -.161E+02 -.142E+03 -.206E+03 0.197E+02 0.209E+02 0.366E+02 -.362E+01 0.106E-01 0.284E-02 -.238E-02
0.139E+03 0.535E+02 -.111E+02 -.156E+03 -.817E+02 0.880E+01 0.168E+02 0.282E+02 0.233E+01 0.438E-02 0.942E-02 -.521E-02
-----------------------------------------------------------------------------------------------
-.174E+02 -.595E+02 -.189E+02 -.853E-13 0.000E+00 0.249E-13 0.173E+02 0.595E+02 0.189E+02 0.445E-01 0.609E-01 0.188E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78532 10.22075 10.72130 0.005013 -0.040933 -0.015379
6.86412 10.93259 9.37173 -0.000251 -0.019590 0.004395
7.49487 12.11043 9.47735 0.006143 0.013293 0.003812
5.00940 7.64101 11.24633 0.001923 -0.006281 -0.009490
24.49516 10.13298 9.67253 -0.001544 -0.034007 -0.020018
3.64188 11.94585 10.58262 -0.018160 0.004451 -0.001462
6.97052 10.34745 8.44816 -0.006184 -0.002761 0.009790
8.09656 12.51911 8.66078 0.008363 0.010872 -0.004358
7.44477 12.71533 10.38808 -0.004074 0.001900 -0.006291
5.47738 6.65077 11.16965 -0.006863 -0.013234 -0.004875
4.85231 7.88098 12.31033 0.013870 0.006370 -0.001534
4.03376 7.62814 10.73701 -0.003212 -0.007823 0.003954
25.58600 9.87165 9.66909 -0.001588 0.012934 0.006356
24.32751 10.65725 8.70464 -0.001158 0.004245 -0.016077
24.35872 10.83279 10.52658 0.004231 0.003621 0.022232
2.58526 11.86623 10.29128 0.016232 0.013654 0.000915
3.70186 12.40457 11.58297 0.000839 -0.007847 -0.004290
4.16731 12.59036 9.85826 -0.005047 -0.003677 0.001265
5.88772 8.58211 10.61842 -0.000376 0.044503 0.011525
23.81011 8.96336 9.79027 -0.003382 0.012108 0.008887
4.18296 10.62242 10.59361 -0.004775 0.008200 0.010643
-----------------------------------------------------------------------------------
total drift: 0.006594 -0.011138 0.003017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7521669607 eV
energy without entropy= -111.7331570719 energy(sigma->0) = -111.74583033
d Force = 0.1526787E-04[ 0.820E-05, 0.223E-04] d Energy = 0.1651208E-04-0.124E-05
d Force = 0.1725953E-01[ 0.177E-01, 0.168E-01] d Ewald = 0.1725952E-01 0.991E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.9435819E-04 (-0.2852028E-02)
number of electron 54.0000106 magnetization 1.7413543
augmentation part 2.3908098 magnetization 0.1714721
free energy = -0.111752262661E+03 energy without entropy= -0.111734065944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2852499E-04 (-0.6520282E-04)
number of electron 54.0000106 magnetization 1.7410667
augmentation part 2.3925306 magnetization 0.1888874
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2559
0.2559
free energy = -0.111752291186E+03 energy without entropy= -0.111731768161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4141070E-04 (-0.8885180E-05)
number of electron 54.0000106 magnetization 1.7408938
augmentation part 2.3916798 magnetization 0.1807345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4815
0.4815 0.4815
free energy = -0.111752249775E+03 energy without entropy= -0.111732922516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2119055E-04 (-0.8021928E-05)
number of electron 54.0000106 magnetization 1.7410847
augmentation part 2.3907315 magnetization 0.1692318
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4911
0.5427 0.4653 0.4653
free energy = -0.111752270965E+03 energy without entropy= -0.111734336702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1887017E-05 (-0.2674572E-05)
number of electron 54.0000106 magnetization 1.7410847
augmentation part 2.3907315 magnetization 0.1692318
free energy = -0.111752269078E+03 energy without entropy= -0.111732986385E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3569 2 -59.1294 3 -59.4000 4 -59.9984 5 -59.2633
6 -60.1041 7 -42.5318 8 -42.5602 9 -42.5748 10 -42.2621
11 -42.3040 12 -42.2128 13 -42.1589 14 -41.5062 15 -41.4488
16 -42.3644 17 -42.3624 18 -42.3654 19 -81.0648 20 -79.6921
21 -81.1097
E-fermi : -4.5607 XC(G=0): -0.2783 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9440 1.00000
2 -25.4797 1.00000
3 -24.4464 1.00000
4 -19.3864 1.00000
5 -17.5409 1.00000
6 -17.1605 1.00000
7 -15.7114 1.00000
8 -14.7408 1.00000
9 -13.3750 1.00000
10 -12.2605 1.00000
11 -11.9407 1.00000
12 -11.4287 1.00000
13 -11.3612 1.00000
14 -11.1689 1.00000
15 -10.9279 1.00000
16 -10.7318 1.00000
17 -10.3916 1.00000
18 -10.3461 1.00000
19 -9.5410 1.00000
20 -9.0663 1.00000
21 -8.2258 1.00000
22 -7.8728 1.00000
23 -7.8281 1.00000
24 -7.3705 1.00000
25 -7.2646 1.00000
26 -6.4543 1.00000
27 -5.3895 1.00000
28 -4.6601 0.86831
29 -2.1246 -0.00000
30 -0.7475 -0.00000
31 -0.5772 -0.00000
32 -0.3313 -0.00000
33 -0.2251 -0.00000
34 -0.1068 -0.00000
35 -0.0884 -0.00000
36 0.1397 -0.00000
37 0.1679 -0.00000
38 0.2440 -0.00000
39 0.2754 -0.00000
40 0.3090 -0.00000
41 0.3534 -0.00000
42 0.3584 -0.00000
43 0.4262 -0.00000
44 0.4756 -0.00000
45 0.4977 -0.00000
46 0.5407 -0.00000
47 0.5699 -0.00000
48 0.5892 -0.00000
49 0.6007 -0.00000
50 0.6206 -0.00000
51 0.6287 -0.00000
52 0.6735 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8518 1.00000
2 -25.3893 1.00000
3 -23.5514 1.00000
4 -19.3428 1.00000
5 -17.5116 1.00000
6 -17.1404 1.00000
7 -15.3855 1.00000
8 -14.6683 1.00000
9 -13.2747 1.00000
10 -12.2118 1.00000
11 -11.8763 1.00000
12 -11.3680 1.00000
13 -11.3336 1.00000
14 -11.1317 1.00000
15 -10.9121 1.00000
16 -10.3402 1.00000
17 -10.2511 1.00000
18 -10.0833 1.00000
19 -9.1096 1.00000
20 -8.8770 1.00000
21 -8.0405 1.00000
22 -7.7902 1.00000
23 -7.7381 1.00000
24 -7.3192 1.00000
25 -7.1702 1.00000
26 -4.9849 1.00531
27 -4.4594 0.12638
28 -3.1712 -0.00000
29 -2.0398 -0.00000
30 -0.6305 -0.00000
31 -0.4618 -0.00000
32 -0.2728 -0.00000
33 -0.1340 -0.00000
34 -0.0471 -0.00000
35 0.0600 -0.00000
36 0.1739 -0.00000
37 0.2108 -0.00000
38 0.2536 -0.00000
39 0.2985 -0.00000
40 0.3385 -0.00000
41 0.3901 -0.00000
42 0.4070 -0.00000
43 0.4687 -0.00000
44 0.4803 -0.00000
45 0.4953 -0.00000
46 0.5332 -0.00000
47 0.5570 -0.00000
48 0.5720 -0.00000
49 0.5861 -0.00000
50 0.6141 -0.00000
51 0.6350 -0.00000
52 0.6744 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.020 -0.004
27.540 38.438 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.166 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.375 -0.001 0.005 8.163
-0.003 -0.005 8.166 0.005 -0.001 15.245 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.674 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.022
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.009 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.167 -4.573 -1.649 -1.558 -1.694 0.647 0.500 0.671
-4.573 2.580 1.157 0.966 1.193 -0.411 -0.255 -0.429
-1.649 1.157 5.106 -0.412 -0.437 -1.624 0.133 0.212
-1.558 0.966 -0.412 2.597 -0.524 0.133 -0.584 0.170
-1.694 1.193 -0.437 -0.524 4.961 0.212 0.171 -1.548
0.647 -0.411 -1.624 0.133 0.212 0.543 -0.035 -0.088
0.500 -0.255 0.133 -0.584 0.171 -0.035 0.156 -0.048
0.671 -0.429 0.212 0.170 -1.548 -0.088 -0.048 0.509
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.354 0.288 0.065 0.257 0.058 -0.001 -0.009 -0.003
0.015 0.065 0.153 0.154 0.056 -0.043 -0.002 -0.004
-0.050 0.257 0.154 0.563 0.141 -0.005 -0.050 -0.004
0.017 0.058 0.056 0.141 0.145 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1035.19334 1835.33414 170.89319 190.27188 -316.41000 -361.44245
Hartree 1694.11435 2212.65179 1037.08543 101.62529 -258.91210 -255.08206
E(xc) -214.49772 -213.20086 -214.41964 0.67030 0.04206 -0.42434
Local -3295.79620 -4585.22391 -1802.40784 -285.69735 573.80225 608.72339
n-local -85.84987 -84.57249 -95.17078 -1.51770 -2.90889 -1.42969
augment 13.12138 12.12955 16.51046 0.21235 0.56564 0.30389
Kinetic 849.54785 819.12778 883.16499 -5.48634 3.75916 9.28007
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2227357 -2.8098444 -3.4000387 0.0784453 -0.0618770 -0.0711800
in kB -0.4302828 -0.3751557 -0.4539554 0.0104736 -0.0082615 -0.0095036
external PRESSURE = -0.4197980 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.571E+02 -.826E+02 0.102E+03 0.577E+02 0.807E+02 -.637E+00 -.630E+00 0.193E+01 0.409E-02 0.356E-02 0.693E-02
-.528E+02 0.350E+02 0.728E+02 0.513E+02 -.367E+02 -.718E+02 0.156E+01 0.171E+01 -.103E+01 -.679E-02 -.815E-05 0.134E-01
-.117E+03 -.134E+03 0.228E+02 0.118E+03 0.134E+03 -.228E+02 -.686E+00 -.576E+00 0.117E-01 -.172E-02 -.165E-01 0.793E-02
0.720E+02 0.169E+03 -.767E+02 -.764E+02 -.174E+03 0.795E+02 0.437E+01 0.497E+01 -.284E+01 0.770E-02 0.112E-01 -.572E-03
-.457E+02 -.115E+03 0.123E+02 0.466E+02 0.119E+03 -.126E+02 -.933E+00 -.430E+01 0.316E+00 0.191E-01 0.371E-01 0.168E-01
0.112E+03 -.164E+03 -.786E+01 -.115E+03 0.170E+03 0.775E+01 0.303E+01 -.644E+01 0.120E+00 0.663E-02 -.871E-02 -.216E-02
-.196E+02 0.301E+02 0.669E+02 0.201E+02 -.331E+02 -.716E+02 -.551E+00 0.298E+01 0.467E+01 -.169E-02 0.941E-03 0.252E-02
-.457E+02 -.352E+02 0.468E+02 0.489E+02 0.373E+02 -.511E+02 -.315E+01 -.212E+01 0.428E+01 0.333E-03 -.237E-02 0.174E-02
-.184E+02 -.509E+02 -.442E+02 0.182E+02 0.541E+02 0.489E+02 0.234E+00 -.316E+01 -.475E+01 -.408E-04 -.356E-02 0.167E-02
-.204E+02 0.781E+02 -.392E+01 0.228E+02 -.833E+02 0.351E+01 -.242E+01 0.517E+01 0.405E+00 0.137E-02 0.277E-02 0.159E-02
0.155E+02 0.125E+02 -.750E+02 -.163E+02 -.114E+02 0.804E+02 0.824E+00 -.115E+01 -.543E+01 0.571E-03 0.279E-02 -.169E-02
0.657E+02 0.306E+02 0.208E+02 -.707E+02 -.307E+02 -.234E+02 0.503E+01 0.686E-01 0.260E+01 0.292E-02 0.641E-03 -.207E-03
-.599E+02 0.438E+01 0.151E+01 0.648E+02 -.557E+01 -.151E+01 -.494E+01 0.119E+01 0.150E-01 0.629E-02 0.284E-02 -.985E-04
0.815E+01 -.373E+02 0.534E+02 -.899E+01 0.398E+02 -.580E+02 0.829E+00 -.248E+01 0.464E+01 0.297E-02 0.560E-02 -.225E-02
0.665E+01 -.466E+02 -.450E+02 -.732E+01 0.499E+02 0.491E+02 0.681E+00 -.332E+01 -.411E+01 0.893E-03 0.511E-02 0.339E-02
0.760E+02 -.150E+02 0.166E+02 -.815E+02 0.146E+02 -.181E+02 0.549E+01 0.396E+00 0.152E+01 0.159E-02 -.108E-02 0.510E-03
0.129E+02 -.477E+02 -.616E+02 -.126E+02 0.500E+02 0.667E+02 -.261E+00 -.236E+01 -.509E+01 0.190E-02 -.106E-02 -.112E-02
-.827E+01 -.611E+02 0.412E+02 0.109E+02 0.644E+02 -.449E+02 -.263E+01 -.331E+01 0.369E+01 -.213E-03 -.195E-02 -.355E-03
-.158E+03 0.122E+03 0.504E+02 0.184E+03 -.130E+03 -.696E+02 -.262E+02 0.821E+01 0.193E+02 0.389E-02 0.739E-02 0.753E-02
0.121E+03 0.169E+03 -.163E+02 -.142E+03 -.206E+03 0.200E+02 0.209E+02 0.366E+02 -.368E+01 0.666E-02 -.861E-02 -.247E-02
0.139E+03 0.534E+02 -.112E+02 -.156E+03 -.816E+02 0.892E+01 0.168E+02 0.282E+02 0.231E+01 0.224E-01 0.320E-02 -.299E-02
-----------------------------------------------------------------------------------------------
-.175E+02 -.596E+02 -.189E+02 0.284E-13 -.426E-13 0.231E-13 0.174E+02 0.596E+02 0.189E+02 0.789E-01 0.393E-01 0.501E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78604 10.22011 10.72150 -0.010175 -0.015952 -0.018443
6.86444 10.93218 9.37180 0.012691 0.014485 0.019551
7.49423 12.11124 9.47720 -0.009483 -0.023576 -0.008897
5.00928 7.64090 11.24623 0.000267 -0.000429 -0.015045
24.49492 10.13221 9.67156 -0.005875 -0.007352 -0.002773
3.64237 11.94592 10.58318 0.000127 -0.000293 0.000545
6.97148 10.34715 8.44868 -0.004911 -0.008956 0.000486
8.09525 12.51978 8.66016 0.010514 0.013411 -0.004855
7.44348 12.71607 10.38745 -0.004153 0.009217 0.003663
5.47608 6.65036 11.16710 -0.004718 -0.014422 -0.003443
4.85427 7.88000 12.31067 0.012301 0.003238 0.000122
4.03286 7.62976 10.73809 -0.000118 -0.006629 0.006515
25.58592 9.87170 9.66904 -0.002442 0.010700 0.009883
24.32674 10.65704 8.70425 -0.002177 0.005215 -0.018760
24.35837 10.83270 10.52653 0.011658 -0.014473 0.002156
2.58659 11.86684 10.29037 0.002572 0.011578 -0.001080
3.70168 12.40368 11.58388 -0.001588 -0.003864 -0.002730
4.16901 12.59043 9.85975 -0.004504 -0.001677 0.001297
5.88768 8.58241 10.61855 -0.000715 0.018844 0.012174
23.80953 8.96331 9.79063 -0.003957 0.004689 0.009193
4.18329 10.62229 10.59437 0.004684 0.006244 0.010441
-----------------------------------------------------------------------------------
total drift: 0.007203 -0.009407 0.002755
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7522690784 eV
energy without entropy= -111.7329863854 energy(sigma->0) = -111.74584151
d Force = 0.1306142E-03[ 0.763E-04, 0.185E-03] d Energy = 0.1021177E-03 0.285E-04
d Force =-0.1235705E+00[-0.123E+00,-0.125E+00] d Ewald =-0.1235706E+00 0.783E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000102 1 .order -0.000131 -0.000185 -0.000076
(g-gl).g = 0.377E-03 g.g = 0.469E-03 gl.gl = 0.834E-03
g(Force) = 0.469E-03 g(Stress)= 0.000E+00 ortho = 0.752E-04
gamma = 0.45241
trial = 0.36731
opt step = 0.62539 (harmonic = 0.62539) maximal distance =0.00333808
next E = -111.752324 (d E = -0.00016)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 249( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1754104E-04 (-0.1417427E-02)
number of electron 54.0000108 magnetization 1.7406165
augmentation part 2.3916729 magnetization 0.1810236
free energy = -0.111752288506E+03 energy without entropy= -0.111732916463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 249( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6476598E-04 (-0.4130364E-04)
number of electron 54.0000108 magnetization 1.7407906
augmentation part 2.3906452 magnetization 0.1690812
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3019
0.3019
free energy = -0.111752223740E+03 energy without entropy= -0.111734546761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 249( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7763928E-05 (-0.5708438E-05)
number of electron 54.0000108 magnetization 1.7407906
augmentation part 2.3906452 magnetization 0.1690812
free energy = -0.111752215976E+03 energy without entropy= -0.111733937027E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3589 2 -59.1307 3 -59.4010 4 -60.0002 5 -59.2608
6 -60.1041 7 -42.5354 8 -42.5617 9 -42.5791 10 -42.2641
11 -42.3056 12 -42.2135 13 -42.1574 14 -41.4994 15 -41.4438
16 -42.3669 17 -42.3639 18 -42.3658 19 -81.0695 20 -79.6871
21 -81.1089
E-fermi : -4.5600 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 -25.9453 1.00000
2 -25.4809 1.00000
3 -24.4438 1.00000
4 -19.3854 1.00000
5 -17.5426 1.00000
6 -17.1625 1.00000
7 -15.7066 1.00000
8 -14.7433 1.00000
9 -13.3759 1.00000
10 -12.2617 1.00000
11 -11.9417 1.00000
12 -11.4302 1.00000
13 -11.3622 1.00000
14 -11.1711 1.00000
15 -10.9286 1.00000
16 -10.7291 1.00000
17 -10.3924 1.00000
18 -10.3411 1.00000
19 -9.5380 1.00000
20 -9.0685 1.00000
21 -8.2284 1.00000
22 -7.8747 1.00000
23 -7.8291 1.00000
24 -7.3716 1.00000
25 -7.2655 1.00000
26 -6.4502 1.00000
27 -5.3844 1.00000
28 -4.6609 0.87255
29 -2.1277 -0.00000
30 -0.7494 -0.00000
31 -0.5806 -0.00000
32 -0.3345 -0.00000
33 -0.2311 -0.00000
34 -0.1118 -0.00000
35 -0.0922 -0.00000
36 0.1483 -0.00000
37 0.1707 -0.00000
38 0.2418 -0.00000
39 0.2729 -0.00000
40 0.3074 -0.00000
41 0.3512 -0.00000
42 0.3627 -0.00000
43 0.4204 -0.00000
44 0.4671 -0.00000
45 0.4955 -0.00000
46 0.5389 -0.00000
47 0.5694 -0.00000
48 0.5907 -0.00000
49 0.6008 -0.00000
50 0.6253 -0.00000
51 0.6339 -0.00000
52 0.6775 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8533 1.00000
2 -25.3906 1.00000
3 -23.5503 1.00000
4 -19.3418 1.00000
5 -17.5134 1.00000
6 -17.1425 1.00000
7 -15.3810 1.00000
8 -14.6710 1.00000
9 -13.2756 1.00000
10 -12.2131 1.00000
11 -11.8773 1.00000
12 -11.3692 1.00000
13 -11.3349 1.00000
14 -11.1340 1.00000
15 -10.9128 1.00000
16 -10.3412 1.00000
17 -10.2462 1.00000
18 -10.0812 1.00000
19 -9.1072 1.00000
20 -8.8792 1.00000
21 -8.0435 1.00000
22 -7.7924 1.00000
23 -7.7387 1.00000
24 -7.3202 1.00000
25 -7.1715 1.00000
26 -4.9812 1.00558
27 -4.4570 0.12186
28 -3.1729 -0.00000
29 -2.0426 -0.00000
30 -0.6245 -0.00000
31 -0.4558 -0.00000
32 -0.2644 -0.00000
33 -0.1203 -0.00000
34 -0.0371 -0.00000
35 0.0686 -0.00000
36 0.1731 -0.00000
37 0.2235 -0.00000
38 0.2570 -0.00000
39 0.3057 -0.00000
40 0.3360 -0.00000
41 0.4020 -0.00000
42 0.4184 -0.00000
43 0.4737 -0.00000
44 0.4921 -0.00000
45 0.5053 -0.00000
46 0.5413 -0.00000
47 0.5597 -0.00000
48 0.5758 -0.00000
49 0.5916 -0.00000
50 0.6185 -0.00000
51 0.6353 -0.00000
52 0.6737 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.020 -0.004
27.540 38.438 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.167 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.376 -0.001 0.005 8.163
-0.003 -0.005 8.167 0.005 -0.001 15.246 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.008 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.020 -0.022
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.109 -0.004
-0.008 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.020 -0.003 8.109 -0.004 -0.006 15.140 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.173 -4.576 -1.657 -1.558 -1.691 0.650 0.500 0.670
-4.576 2.582 1.162 0.966 1.191 -0.412 -0.255 -0.428
-1.657 1.162 5.115 -0.411 -0.436 -1.627 0.133 0.212
-1.558 0.966 -0.411 2.598 -0.525 0.132 -0.584 0.171
-1.691 1.191 -0.436 -0.525 4.958 0.211 0.172 -1.547
0.650 -0.412 -1.627 0.132 0.211 0.544 -0.035 -0.088
0.500 -0.255 0.133 -0.584 0.172 -0.035 0.156 -0.048
0.670 -0.428 0.212 0.171 -1.547 -0.088 -0.048 0.509
total augmentation occupancy for first ion, spin component: 2
0.559 -0.354 0.014 -0.051 0.016 -0.012 -0.018 -0.010
-0.354 0.288 0.066 0.257 0.058 -0.002 -0.009 -0.003
0.014 0.066 0.153 0.154 0.056 -0.042 -0.002 -0.004
-0.051 0.257 0.154 0.562 0.141 -0.005 -0.050 -0.004
0.016 0.058 0.056 0.141 0.145 -0.004 -0.000 -0.043
-0.012 -0.002 -0.042 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1034.87440 1835.70356 170.92829 190.28236 -316.55344 -361.64541
Hartree 1693.81812 2213.00388 1037.30983 101.63970 -259.03484 -255.13382
E(xc) -214.49846 -213.20244 -214.42151 0.66989 0.04000 -0.42311
Local -3295.15526 -4585.93749 -1802.79585 -285.78174 574.12029 608.80888
n-local -85.81494 -84.52182 -95.14503 -1.52873 -2.88268 -1.46725
augment 13.11009 12.11972 16.50845 0.21877 0.55673 0.32377
Kinetic 849.46564 819.05212 883.21092 -5.43008 3.69460 9.45821
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2562663 -2.8383202 -3.4607547 0.0701678 -0.0593456 -0.0787352
in kB -0.4347597 -0.3789577 -0.4620619 0.0093684 -0.0079235 -0.0105123
external PRESSURE = -0.4252597 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.572E+02 -.825E+02 0.102E+03 0.578E+02 0.807E+02 -.670E+00 -.619E+00 0.187E+01 -.210E-02 -.249E-02 -.899E-02
-.529E+02 0.350E+02 0.728E+02 0.514E+02 -.367E+02 -.718E+02 0.157E+01 0.172E+01 -.104E+01 0.998E-02 0.135E-01 -.175E-01
-.117E+03 -.134E+03 0.229E+02 0.118E+03 0.134E+03 -.229E+02 -.689E+00 -.588E+00 0.698E-02 0.172E-01 -.252E-02 -.519E-02
0.720E+02 0.169E+03 -.767E+02 -.764E+02 -.174E+03 0.795E+02 0.438E+01 0.497E+01 -.285E+01 -.697E-02 -.178E-01 0.455E-02
-.457E+02 -.115E+03 0.123E+02 0.467E+02 0.119E+03 -.127E+02 -.940E+00 -.429E+01 0.341E+00 -.989E-02 -.284E-01 0.320E-01
0.112E+03 -.164E+03 -.786E+01 -.115E+03 0.170E+03 0.775E+01 0.303E+01 -.644E+01 0.121E+00 -.211E-01 0.105E-01 -.109E-01
-.196E+02 0.302E+02 0.669E+02 0.202E+02 -.332E+02 -.716E+02 -.553E+00 0.298E+01 0.468E+01 0.126E-03 0.113E-04 -.468E-02
-.457E+02 -.352E+02 0.468E+02 0.489E+02 0.373E+02 -.511E+02 -.314E+01 -.212E+01 0.428E+01 0.360E-02 -.617E-03 -.409E-03
-.184E+02 -.510E+02 -.442E+02 0.181E+02 0.541E+02 0.489E+02 0.236E+00 -.316E+01 -.476E+01 0.429E-02 0.134E-02 0.480E-03
-.203E+02 0.781E+02 -.382E+01 0.227E+02 -.833E+02 0.340E+01 -.241E+01 0.517E+01 0.414E+00 0.524E-03 -.155E-02 0.275E-02
0.154E+02 0.125E+02 -.750E+02 -.162E+02 -.114E+02 0.804E+02 0.817E+00 -.115E+01 -.543E+01 -.290E-02 -.264E-02 0.586E-03
0.657E+02 0.305E+02 0.208E+02 -.707E+02 -.306E+02 -.234E+02 0.503E+01 0.625E-01 0.259E+01 -.524E-03 -.416E-02 -.696E-03
-.599E+02 0.437E+01 0.149E+01 0.648E+02 -.554E+01 -.149E+01 -.494E+01 0.119E+01 0.125E-01 -.712E-02 -.205E-02 0.838E-03
0.817E+01 -.373E+02 0.534E+02 -.901E+01 0.398E+02 -.580E+02 0.831E+00 -.248E+01 0.464E+01 0.191E-02 -.424E-02 0.722E-02
0.664E+01 -.466E+02 -.449E+02 -.731E+01 0.499E+02 0.490E+02 0.680E+00 -.331E+01 -.409E+01 -.129E-02 -.664E-02 -.306E-02
0.760E+02 -.150E+02 0.167E+02 -.815E+02 0.147E+02 -.182E+02 0.549E+01 0.394E+00 0.153E+01 -.439E-02 0.684E-03 -.748E-03
0.129E+02 -.477E+02 -.617E+02 -.127E+02 0.500E+02 0.667E+02 -.259E+00 -.235E+01 -.509E+01 -.360E-02 0.386E-02 -.889E-04
-.831E+01 -.611E+02 0.411E+02 0.109E+02 0.644E+02 -.448E+02 -.263E+01 -.331E+01 0.368E+01 -.449E-02 0.264E-02 -.401E-02
-.158E+03 0.122E+03 0.504E+02 0.184E+03 -.130E+03 -.696E+02 -.262E+02 0.823E+01 0.193E+02 -.437E-03 -.582E-01 -.145E-01
0.121E+03 0.169E+03 -.164E+02 -.142E+03 -.206E+03 0.201E+02 0.209E+02 0.366E+02 -.372E+01 0.226E-01 0.245E-03 -.524E-02
0.139E+03 0.534E+02 -.113E+02 -.156E+03 -.816E+02 0.900E+01 0.168E+02 0.282E+02 0.230E+01 -.378E-01 0.472E-02 -.364E-01
-----------------------------------------------------------------------------------------------
-.173E+02 -.595E+02 -.187E+02 0.000E+00 -.711E-13 0.195E-13 0.174E+02 0.596E+02 0.188E+02 -.424E-01 -.940E-01 -.641E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78653 10.21966 10.72165 -0.013494 0.009294 -0.008491
6.86466 10.93189 9.37186 0.019581 0.034879 0.026918
7.49378 12.11182 9.47709 -0.021256 -0.051608 -0.019131
5.00921 7.64082 11.24615 0.000489 0.005374 -0.020094
24.49475 10.13167 9.67087 -0.014023 0.021959 0.005884
3.64272 11.94598 10.58356 0.013828 -0.004384 0.002833
6.97215 10.34695 8.44905 -0.003170 -0.011519 -0.006223
8.09434 12.52025 8.65974 0.012106 0.015221 -0.004915
7.44258 12.71660 10.38700 -0.004530 0.014231 0.010768
5.47517 6.65008 11.16530 -0.002996 -0.014631 -0.002549
4.85564 7.87931 12.31091 0.011572 0.001699 0.000908
4.03222 7.63090 10.73885 0.002914 -0.005860 0.008239
25.58585 9.87174 9.66900 -0.000074 0.006411 0.013282
24.32619 10.65689 8.70398 -0.001885 0.007143 -0.023183
24.35813 10.83264 10.52650 0.018515 -0.027273 -0.009448
2.58753 11.86727 10.28973 -0.006491 0.010292 -0.002413
3.70156 12.40306 11.58452 -0.002451 -0.001256 -0.002017
4.17021 12.59048 9.86079 -0.004229 -0.000557 0.001389
5.88765 8.58262 10.61864 -0.004205 -0.003488 0.010212
23.80913 8.96328 9.79088 -0.007550 -0.011794 0.011707
4.18352 10.62221 10.59490 0.007349 0.005867 0.006324
-----------------------------------------------------------------------------------
total drift: 0.002691 -0.010474 0.006636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7522159765 eV
energy without entropy= -111.7339370272 energy(sigma->0) = -111.74612299
d Force = 0.2492836E-04[-0.376E-05, 0.536E-04] d Energy =-0.5310186E-04 0.780E-04
d Force =-0.8558815E-01[-0.851E-01,-0.861E-01] d Ewald =-0.8558818E-01 0.259E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1104638E-03 (-0.2045953E-02)
number of electron 54.0000111 magnetization 1.7398827
augmentation part 2.3925180 magnetization 0.1902346
free energy = -0.111752334204E+03 energy without entropy= -0.111731790707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3877464E-03 (-0.9582306E-04)
number of electron 54.0000110 magnetization 1.7403661
augmentation part 2.3894494 magnetization 0.1564411
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3079
0.3079
free energy = -0.111751946458E+03 energy without entropy= -0.111736349009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1188767E-03 (-0.3034876E-04)
number of electron 54.0000110 magnetization 1.7410161
augmentation part 2.3904525 magnetization 0.1643152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6095
0.6095 0.6095
free energy = -0.111752065334E+03 energy without entropy= -0.111734827370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1837617E-03 (-0.3062170E-04)
number of electron 54.0000111 magnetization 1.7402580
augmentation part 2.3938637 magnetization 0.2049094
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0283
2.3038 0.3905 0.3905
free energy = -0.111752249096E+03 energy without entropy= -0.111730051127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2185579E-03 (-0.2187672E-04)
number of electron 54.0000110 magnetization 1.7404236
augmentation part 2.3908149 magnetization 0.1685963
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
2.0886 0.8061 0.3737 0.3737
free energy = -0.111752030538E+03 energy without entropy= -0.111734220481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2614486E-03 (-0.1827807E-04)
number of electron 54.0000111 magnetization 1.7404146
augmentation part 2.3914569 magnetization 0.1758725
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7724
1.0962 1.0962 0.9234 0.3731 0.3731
free energy = -0.111752291987E+03 energy without entropy= -0.111733541179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2555345E-04 (-0.4268248E-05)
number of electron 54.0000111 magnetization 1.7404065
augmentation part 2.3914539 magnetization 0.1759068
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8700
1.2440 1.2440 1.3354 0.6483 0.3742 0.3742
free energy = -0.111752317540E+03 energy without entropy= -0.111733577390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8005960E-05 (-0.8006696E-06)
number of electron 54.0000111 magnetization 1.7404065
augmentation part 2.3914539 magnetization 0.1759068
free energy = -0.111752309534E+03 energy without entropy= -0.111733641434E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3577 2 -59.1312 3 -59.4018 4 -60.0036 5 -59.2614
6 -60.1028 7 -42.5336 8 -42.5598 9 -42.5759 10 -42.2659
11 -42.3069 12 -42.2163 13 -42.1562 14 -41.4811 15 -41.4558
16 -42.3702 17 -42.3626 18 -42.3664 19 -81.0709 20 -79.6862
21 -81.1084
E-fermi : -4.5590 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 -25.9468 1.00000
2 -25.4825 1.00000
3 -24.4425 1.00000
4 -19.3887 1.00000
5 -17.5440 1.00000
6 -17.1641 1.00000
7 -15.7049 1.00000
8 -14.7418 1.00000
9 -13.3762 1.00000
10 -12.2630 1.00000
11 -11.9418 1.00000
12 -11.4320 1.00000
13 -11.3634 1.00000
14 -11.1736 1.00000
15 -10.9296 1.00000
16 -10.7269 1.00000
17 -10.3946 1.00000
18 -10.3390 1.00000
19 -9.5370 1.00000
20 -9.0667 1.00000
21 -8.2292 1.00000
22 -7.8757 1.00000
23 -7.8297 1.00000
24 -7.3745 1.00000
25 -7.2660 1.00000
26 -6.4495 1.00000
27 -5.3834 1.00000
28 -4.6591 0.87053
29 -2.1260 -0.00000
30 -0.7498 -0.00000
31 -0.5837 -0.00000
32 -0.3374 -0.00000
33 -0.2310 -0.00000
34 -0.1148 -0.00000
35 -0.0940 -0.00000
36 0.1346 -0.00000
37 0.1568 -0.00000
38 0.2314 -0.00000
39 0.2596 -0.00000
40 0.2934 -0.00000
41 0.3330 -0.00000
42 0.3494 -0.00000
43 0.4254 -0.00000
44 0.4612 -0.00000
45 0.4832 -0.00000
46 0.5194 -0.00000
47 0.5478 -0.00000
48 0.5740 -0.00000
49 0.5851 -0.00000
50 0.6061 -0.00000
51 0.6160 -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 -25.8550 1.00000
2 -25.3921 1.00000
3 -23.5487 1.00000
4 -19.3451 1.00000
5 -17.5148 1.00000
6 -17.1440 1.00000
7 -15.3794 1.00000
8 -14.6693 1.00000
9 -13.2761 1.00000
10 -12.2144 1.00000
11 -11.8774 1.00000
12 -11.3709 1.00000
13 -11.3363 1.00000
14 -11.1366 1.00000
15 -10.9138 1.00000
16 -10.3432 1.00000
17 -10.2441 1.00000
18 -10.0788 1.00000
19 -9.1062 1.00000
20 -8.8774 1.00000
21 -8.0446 1.00000
22 -7.7943 1.00000
23 -7.7385 1.00000
24 -7.3230 1.00000
25 -7.1721 1.00000
26 -4.9798 1.00562
27 -4.4567 0.12384
28 -3.1709 -0.00000
29 -2.0408 -0.00000
30 -0.6249 -0.00000
31 -0.4598 -0.00000
32 -0.2639 -0.00000
33 -0.1227 -0.00000
34 -0.0372 -0.00000
35 0.0687 -0.00000
36 0.1942 -0.00000
37 0.2408 -0.00000
38 0.2727 -0.00000
39 0.3103 -0.00000
40 0.3563 -0.00000
41 0.4095 -0.00000
42 0.4268 -0.00000
43 0.4921 -0.00000
44 0.4982 -0.00000
45 0.5190 -0.00000
46 0.5637 -0.00000
47 0.5773 -0.00000
48 0.5993 -0.00000
49 0.6102 -0.00000
50 0.6358 -0.00000
51 0.6618 -0.00000
52 0.6936 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.020 -0.004
27.540 38.438 -0.002 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.002 4.377 0.003 -0.000 8.167 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.376 -0.001 0.005 8.163
-0.003 -0.005 8.167 0.005 -0.001 15.246 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.004 -0.005 -0.001 0.005 8.163 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.008 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.022
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.346 -0.002 -0.003 8.110 -0.004
-0.008 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.110 -0.004 -0.006 15.140 -0.007
-0.016 -0.022 -0.004 -0.004 8.124 -0.007 -0.007 15.167
total augmentation occupancy for first ion, spin component: 1
9.179 -4.580 -1.666 -1.556 -1.689 0.653 0.500 0.670
-4.580 2.583 1.167 0.964 1.190 -0.414 -0.254 -0.427
-1.666 1.167 5.124 -0.411 -0.435 -1.630 0.133 0.212
-1.556 0.964 -0.411 2.597 -0.526 0.132 -0.585 0.171
-1.689 1.190 -0.435 -0.526 4.957 0.211 0.172 -1.546
0.653 -0.414 -1.630 0.132 0.211 0.545 -0.035 -0.088
0.500 -0.254 0.133 -0.585 0.172 -0.035 0.156 -0.049
0.670 -0.427 0.212 0.171 -1.546 -0.088 -0.049 0.508
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.287 0.065 0.255 0.058 -0.001 -0.009 -0.003
0.015 0.065 0.153 0.154 0.056 -0.043 -0.002 -0.004
-0.049 0.255 0.154 0.561 0.140 -0.005 -0.050 -0.004
0.017 0.058 0.056 0.140 0.145 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.015 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1034.57869 1836.32130 170.81049 190.37513 -316.78628 -361.87431
Hartree 1693.74399 2213.20644 1037.26069 101.68481 -259.10602 -255.26880
E(xc) -214.49954 -213.20382 -214.42143 0.67031 0.03709 -0.41876
Local -3294.81963 -4586.69797 -1802.62080 -285.88900 574.41470 609.13671
n-local -85.83922 -84.51751 -95.16272 -1.52105 -2.87342 -1.49207
augment 13.11612 12.12035 16.51310 0.21733 0.55054 0.33945
Kinetic 849.51704 819.04543 883.22361 -5.45063 3.65360 9.55543
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2584021 -2.7816176 -3.4529199 0.0869097 -0.1097960 -0.0223431
in kB -0.4350448 -0.3713871 -0.4610158 0.0116037 -0.0146594 -0.0029831
external PRESSURE = -0.4224826 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.573E+02 -.825E+02 0.102E+03 0.579E+02 0.806E+02 -.665E+00 -.583E+00 0.189E+01 -.447E-03 -.201E-02 -.228E-02
-.530E+02 0.351E+02 0.728E+02 0.514E+02 -.368E+02 -.717E+02 0.156E+01 0.171E+01 -.104E+01 0.168E-02 0.594E-03 -.362E-02
-.117E+03 -.134E+03 0.229E+02 0.118E+03 0.134E+03 -.229E+02 -.686E+00 -.576E+00 0.913E-02 0.900E-03 0.188E-02 -.196E-02
0.720E+02 0.169E+03 -.766E+02 -.764E+02 -.174E+03 0.794E+02 0.438E+01 0.498E+01 -.284E+01 -.105E-02 -.344E-02 0.747E-07
-.458E+02 -.115E+03 0.125E+02 0.467E+02 0.119E+03 -.129E+02 -.938E+00 -.428E+01 0.381E+00 -.455E-02 -.999E-02 -.104E-01
0.112E+03 -.164E+03 -.787E+01 -.115E+03 0.170E+03 0.776E+01 0.303E+01 -.644E+01 0.117E+00 -.276E-02 0.242E-02 -.862E-03
-.196E+02 0.302E+02 0.669E+02 0.202E+02 -.332E+02 -.715E+02 -.554E+00 0.298E+01 0.467E+01 0.124E-03 -.215E-03 -.724E-03
-.457E+02 -.352E+02 0.468E+02 0.488E+02 0.374E+02 -.511E+02 -.314E+01 -.212E+01 0.428E+01 0.287E-03 0.245E-03 -.364E-03
-.184E+02 -.510E+02 -.441E+02 0.181E+02 0.541E+02 0.489E+02 0.238E+00 -.316E+01 -.475E+01 0.378E-03 0.611E-03 -.187E-03
-.203E+02 0.781E+02 -.370E+01 0.227E+02 -.833E+02 0.328E+01 -.241E+01 0.517E+01 0.424E+00 0.186E-03 -.634E-03 0.283E-03
0.153E+02 0.126E+02 -.750E+02 -.161E+02 -.114E+02 0.804E+02 0.807E+00 -.115E+01 -.543E+01 -.536E-03 -.549E-03 0.291E-03
0.658E+02 0.305E+02 0.207E+02 -.708E+02 -.305E+02 -.233E+02 0.504E+01 0.560E-01 0.259E+01 -.320E-03 -.850E-03 -.363E-03
-.599E+02 0.434E+01 0.146E+01 0.648E+02 -.552E+01 -.146E+01 -.494E+01 0.118E+01 0.800E-02 -.158E-02 -.800E-03 0.580E-04
0.819E+01 -.373E+02 0.534E+02 -.902E+01 0.398E+02 -.580E+02 0.833E+00 -.248E+01 0.464E+01 -.814E-03 -.156E-02 0.550E-03
0.662E+01 -.466E+02 -.449E+02 -.728E+01 0.499E+02 0.490E+02 0.678E+00 -.331E+01 -.409E+01 0.283E-03 -.134E-02 -.131E-02
0.760E+02 -.151E+02 0.167E+02 -.815E+02 0.147E+02 -.183E+02 0.549E+01 0.391E+00 0.153E+01 -.682E-03 0.155E-03 -.507E-04
0.130E+02 -.476E+02 -.617E+02 -.127E+02 0.500E+02 0.668E+02 -.256E+00 -.235E+01 -.510E+01 -.499E-03 0.630E-03 -.773E-04
-.836E+01 -.611E+02 0.411E+02 0.110E+02 0.644E+02 -.448E+02 -.264E+01 -.331E+01 0.368E+01 -.603E-03 0.529E-03 -.540E-03
-.158E+03 0.122E+03 0.503E+02 0.184E+03 -.130E+03 -.696E+02 -.262E+02 0.823E+01 0.193E+02 0.840E-03 -.655E-02 -.349E-02
0.121E+03 0.169E+03 -.165E+02 -.142E+03 -.206E+03 0.203E+02 0.210E+02 0.366E+02 -.376E+01 0.107E-02 0.262E-02 -.323E-02
0.139E+03 0.534E+02 -.114E+02 -.156E+03 -.816E+02 0.912E+01 0.168E+02 0.282E+02 0.227E+01 -.548E-02 -.143E-03 -.294E-02
-----------------------------------------------------------------------------------------------
-.174E+02 -.597E+02 -.187E+02 -.114E-12 0.711E-13 0.320E-13 0.174E+02 0.597E+02 0.187E+02 -.136E-01 -.184E-01 -.312E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78696 10.21924 10.72173 -0.020590 0.025404 -0.010248
6.86512 10.93192 9.37220 0.007267 0.009819 0.016625
7.49305 12.11193 9.47677 -0.003749 -0.019338 -0.013755
5.00912 7.64079 11.24586 0.000323 0.004241 -0.012111
24.49441 10.13128 9.67015 -0.011315 0.027688 0.024516
3.64325 11.94599 10.58403 0.017421 -0.005617 0.001950
6.97289 10.34659 8.44940 -0.003846 -0.009070 -0.000862
8.09342 12.52095 8.65919 0.007268 0.010321 0.001223
7.44150 12.71734 10.38661 -0.004118 0.008949 0.003716
5.47410 6.64960 11.16323 -0.003542 -0.009953 -0.001681
4.85734 7.87854 12.31120 0.010243 -0.002957 -0.003910
4.03153 7.63214 10.73980 0.002383 -0.004298 0.008301
25.58578 9.87185 9.66910 -0.006223 0.006366 0.012354
24.32555 10.65680 8.70343 -0.002299 0.007176 -0.021961
24.35804 10.83229 10.52637 0.019834 -0.035461 -0.021898
2.58853 11.86787 10.28897 -0.012274 0.008290 -0.002737
3.70139 12.40233 11.58523 -0.003959 0.002850 0.001154
4.17153 12.59054 9.86200 -0.002109 0.002127 0.000372
5.88757 8.58283 10.61886 -0.000048 -0.022930 0.004955
23.80858 8.96313 9.79129 -0.001531 -0.006594 0.009353
4.18386 10.62217 10.59557 0.010866 0.002988 0.004645
-----------------------------------------------------------------------------------
total drift: 0.003709 -0.010768 0.004057
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7523095344 eV
energy without entropy= -111.7336414337 energy(sigma->0) = -111.74608683
d Force = 0.8560397E-04[ 0.536E-04, 0.118E-03] d Energy = 0.9355795E-04-0.795E-05
d Force =-0.2042332E+00[-0.203E+00,-0.205E+00] d Ewald =-0.2042332E+00 0.195E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000094 1 .order -0.000086 -0.000118 -0.000054
(g-gl).g = 0.639E-03 g.g = 0.563E-03 gl.gl = 0.469E-03
g(Force) = 0.563E-03 g(Stress)= 0.000E+00 ortho =-0.146E-04
gamma = 1.36130
trial = 0.21631
opt step = 0.39766 (harmonic = 0.39766) maximal distance =0.00311145
next E = -111.752324 (d E = -0.00011)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.6485368E-05 (-0.1461177E-02)
number of electron 54.0000113 magnetization 1.7402574
augmentation part 2.3916210 magnetization 0.1781210
free energy = -0.111752311055E+03 energy without entropy= -0.111733280357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4841827E-04 (-0.2581229E-04)
number of electron 54.0000113 magnetization 1.7399855
augmentation part 2.3917627 magnetization 0.1788675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9057
0.9057
free energy = -0.111752359473E+03 energy without entropy= -0.111733325338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1634331E-04 (-0.2517392E-05)
number of electron 54.0000113 magnetization 1.7400804
augmentation part 2.3907332 magnetization 0.1663432
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4811
0.8425 0.1197
free energy = -0.111752343130E+03 energy without entropy= -0.111734840585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2207680E-04 (-0.9433330E-06)
number of electron 54.0000113 magnetization 1.7402482
augmentation part 2.3910429 magnetization 0.1696643
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7985
1.4752 0.4601 0.4601
free energy = -0.111752321053E+03 energy without entropy= -0.111734347436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3753302E-04 (-0.3370662E-05)
number of electron 54.0000113 magnetization 1.7400473
augmentation part 2.3922337 magnetization 0.1840958
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9588
2.3317 0.7343 0.3846 0.3846
free energy = -0.111752358586E+03 energy without entropy= -0.111732608332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1462024E-04 (-0.1233849E-05)
number of electron 54.0000113 magnetization 1.7400260
augmentation part 2.3915226 magnetization 0.1755659
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9972
2.4535 1.0482 0.7263 0.3790 0.3790
free energy = -0.111752373206E+03 energy without entropy= -0.111733658399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1700344E-04 (-0.1610054E-06)
number of electron 54.0000113 magnetization 1.7399743
augmentation part 2.3915631 magnetization 0.1758131
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0651
2.3803 0.3800 0.3800 1.3683 1.2173 0.6645
free energy = -0.111752390210E+03 energy without entropy= -0.111733637725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8388996E-05 (-0.3029419E-06)
number of electron 54.0000113 magnetization 1.7399743
augmentation part 2.3915631 magnetization 0.1758131
free energy = -0.111752398599E+03 energy without entropy= -0.111733578778E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3581 2 -59.1317 3 -59.4022 4 -60.0054 5 -59.2610
6 -60.1023 7 -42.5325 8 -42.5581 9 -42.5738 10 -42.2670
11 -42.3071 12 -42.2185 13 -42.1540 14 -41.4901 15 -41.4420
16 -42.3714 17 -42.3631 18 -42.3670 19 -81.0743 20 -79.6852
21 -81.1082
E-fermi : -4.5582 XC(G=0): -0.2798 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9489 1.00000
2 -25.4845 1.00000
3 -24.4412 1.00000
4 -19.3912 1.00000
5 -17.5455 1.00000
6 -17.1656 1.00000
7 -15.7029 1.00000
8 -14.7409 1.00000
9 -13.3769 1.00000
10 -12.2646 1.00000
11 -11.9421 1.00000
12 -11.4339 1.00000
13 -11.3646 1.00000
14 -11.1758 1.00000
15 -10.9304 1.00000
16 -10.7246 1.00000
17 -10.3965 1.00000
18 -10.3371 1.00000
19 -9.5360 1.00000
20 -9.0655 1.00000
21 -8.2302 1.00000
22 -7.8771 1.00000
23 -7.8304 1.00000
24 -7.3773 1.00000
25 -7.2670 1.00000
26 -6.4486 1.00000
27 -5.3821 1.00000
28 -4.6581 0.86971
29 -2.1249 -0.00000
30 -0.7485 -0.00000
31 -0.5844 -0.00000
32 -0.3376 -0.00000
33 -0.2290 -0.00000
34 -0.1161 -0.00000
35 -0.0956 -0.00000
36 0.1239 -0.00000
37 0.1524 -0.00000
38 0.2242 -0.00000
39 0.2537 -0.00000
40 0.2909 -0.00000
41 0.3197 -0.00000
42 0.3391 -0.00000
43 0.4226 -0.00000
44 0.4550 -0.00000
45 0.4679 -0.00000
46 0.5113 -0.00000
47 0.5332 -0.00000
48 0.5608 -0.00000
49 0.5694 -0.00000
50 0.5920 -0.00000
51 0.6094 -0.00000
52 0.6443 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8572 1.00000
2 -25.3941 1.00000
3 -23.5476 1.00000
4 -19.3476 1.00000
5 -17.5163 1.00000
6 -17.1455 1.00000
7 -15.3774 1.00000
8 -14.6684 1.00000
9 -13.2769 1.00000
10 -12.2160 1.00000
11 -11.8777 1.00000
12 -11.3726 1.00000
13 -11.3376 1.00000
14 -11.1389 1.00000
15 -10.9147 1.00000
16 -10.3450 1.00000
17 -10.2420 1.00000
18 -10.0767 1.00000
19 -9.1054 1.00000
20 -8.8762 1.00000
21 -8.0460 1.00000
22 -7.7964 1.00000
23 -7.7385 1.00000
24 -7.3256 1.00000
25 -7.1731 1.00000
26 -4.9788 1.00565
27 -4.4563 0.12464
28 -3.1699 -0.00000
29 -2.0396 -0.00000
30 -0.6291 -0.00000
31 -0.4663 -0.00000
32 -0.2683 -0.00000
33 -0.1310 -0.00000
34 -0.0416 -0.00000
35 0.0645 -0.00000
36 0.2063 -0.00000
37 0.2360 -0.00000
38 0.2756 -0.00000
39 0.3067 -0.00000
40 0.3710 -0.00000
41 0.4030 -0.00000
42 0.4264 -0.00000
43 0.4894 -0.00000
44 0.4988 -0.00000
45 0.5128 -0.00000
46 0.5621 -0.00000
47 0.5852 -0.00000
48 0.6054 -0.00000
49 0.6157 -0.00000
50 0.6450 -0.00000
51 0.6669 -0.00000
52 0.7030 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.020 -0.004
27.540 38.439 -0.002 0.015 -0.003 -0.005 0.027 -0.005
-0.002 -0.002 4.377 0.003 -0.000 8.167 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.376 -0.001 0.005 8.163
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0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.004 -0.005 -0.001 0.005 8.163 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.008 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.022
-0.008 -0.012 4.355 -0.002 -0.002 8.126 -0.003 -0.004
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-0.008 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.110 -0.004 -0.006 15.140 -0.007
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total augmentation occupancy for first ion, spin component: 1
9.184 -4.583 -1.672 -1.555 -1.688 0.656 0.499 0.669
-4.583 2.585 1.170 0.963 1.189 -0.416 -0.254 -0.427
-1.672 1.170 5.132 -0.411 -0.435 -1.633 0.133 0.211
-1.555 0.963 -0.411 2.597 -0.527 0.132 -0.585 0.171
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0.656 -0.416 -1.633 0.132 0.211 0.546 -0.035 -0.088
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1034.33026 1836.83819 170.71209 190.45237 -316.98146 -362.06605
Hartree 1693.65163 2213.43335 1037.25084 101.70865 -259.12688 -255.45375
E(xc) -214.50044 -213.20410 -214.42213 0.67003 0.03800 -0.42119
Local -3294.49730 -4587.40962 -1802.51270 -285.95936 574.55896 609.58654
n-local -85.84980 -84.51403 -95.16686 -1.51335 -2.88767 -1.47193
augment 13.11914 12.12247 16.51386 0.21466 0.55931 0.32680
Kinetic 849.54628 819.05384 883.21531 -5.47531 3.74930 9.46095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2560821 -2.7357445 -3.4654444 0.0976897 -0.0904494 -0.0386171
in kB -0.4347351 -0.3652623 -0.4626880 0.0130430 -0.0120763 -0.0051560
external PRESSURE = -0.4208951 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.573E+02 -.825E+02 0.102E+03 0.579E+02 0.806E+02 -.667E+00 -.558E+00 0.190E+01 0.120E-03 -.533E-04 0.164E-03
-.530E+02 0.352E+02 0.727E+02 0.515E+02 -.369E+02 -.717E+02 0.155E+01 0.170E+01 -.104E+01 -.274E-03 -.383E-03 0.376E-03
-.117E+03 -.134E+03 0.230E+02 0.118E+03 0.134E+03 -.230E+02 -.680E+00 -.567E+00 0.124E-01 -.344E-03 -.315E-03 0.599E-04
0.720E+02 0.169E+03 -.766E+02 -.764E+02 -.174E+03 0.794E+02 0.438E+01 0.498E+01 -.284E+01 0.663E-04 -.196E-03 -.939E-04
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0.112E+03 -.164E+03 -.787E+01 -.115E+03 0.170E+03 0.776E+01 0.303E+01 -.644E+01 0.116E+00 0.617E-03 -.352E-03 0.220E-04
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-.456E+02 -.352E+02 0.468E+02 0.488E+02 0.374E+02 -.511E+02 -.314E+01 -.212E+01 0.428E+01 -.860E-04 -.547E-04 0.288E-04
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0.152E+02 0.126E+02 -.750E+02 -.160E+02 -.115E+02 0.805E+02 0.799E+00 -.114E+01 -.543E+01 0.770E-04 -.234E-04 -.166E-03
0.658E+02 0.304E+02 0.207E+02 -.708E+02 -.305E+02 -.232E+02 0.504E+01 0.507E-01 0.258E+01 0.182E-03 -.268E-04 0.144E-04
-.599E+02 0.433E+01 0.144E+01 0.648E+02 -.550E+01 -.143E+01 -.494E+01 0.118E+01 0.355E-02 0.203E-03 0.379E-04 -.403E-04
0.820E+01 -.373E+02 0.533E+02 -.903E+01 0.398E+02 -.580E+02 0.834E+00 -.248E+01 0.464E+01 0.166E-03 0.143E-03 -.432E-04
0.661E+01 -.466E+02 -.449E+02 -.726E+01 0.498E+02 0.490E+02 0.676E+00 -.330E+01 -.409E+01 -.206E-04 0.123E-03 0.149E-03
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0.130E+02 -.476E+02 -.617E+02 -.127E+02 0.499E+02 0.668E+02 -.253E+00 -.235E+01 -.510E+01 0.131E-03 -.884E-04 -.576E-04
-.839E+01 -.611E+02 0.411E+02 0.110E+02 0.644E+02 -.447E+02 -.264E+01 -.331E+01 0.368E+01 0.925E-04 -.914E-04 0.365E-04
-.158E+03 0.122E+03 0.503E+02 0.184E+03 -.130E+03 -.695E+02 -.262E+02 0.823E+01 0.192E+02 -.696E-04 -.137E-03 0.212E-03
0.121E+03 0.169E+03 -.166E+02 -.142E+03 -.206E+03 0.204E+02 0.210E+02 0.366E+02 -.380E+01 0.555E-03 -.450E-03 0.645E-05
0.139E+03 0.534E+02 -.115E+02 -.156E+03 -.815E+02 0.921E+01 0.168E+02 0.282E+02 0.225E+01 0.108E-02 -.337E-03 0.200E-03
-----------------------------------------------------------------------------------------------
-.174E+02 -.597E+02 -.187E+02 0.284E-13 0.426E-13 0.160E-13 0.174E+02 0.597E+02 0.187E+02 0.327E-02 -.134E-02 0.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78732 10.21889 10.72179 -0.026338 0.039004 -0.007380
6.86550 10.93195 9.37248 -0.003943 -0.013963 0.008220
7.49243 12.11203 9.47650 0.011558 0.009779 -0.009114
5.00905 7.64076 11.24562 0.001377 0.002843 -0.005715
24.49413 10.13095 9.66955 -0.009685 0.033811 0.048378
3.64370 11.94601 10.58443 0.021711 -0.006781 0.003117
6.97351 10.34629 8.44970 -0.004219 -0.006586 0.003842
8.09265 12.52153 8.65874 0.003138 0.006656 0.005920
7.44059 12.71796 10.38627 -0.004009 0.004682 -0.002603
5.47319 6.64920 11.16149 -0.003591 -0.006511 -0.001223
4.85876 7.87790 12.31144 0.009157 -0.006429 -0.007586
4.03095 7.63318 10.74060 0.001522 -0.002967 0.007614
25.58572 9.87194 9.66918 -0.010394 0.005336 0.006305
24.32501 10.65672 8.70297 -0.000781 0.001026 -0.021765
24.35796 10.83200 10.52625 0.019049 -0.035698 -0.032465
2.58937 11.86837 10.28834 -0.016514 0.006680 -0.002986
3.70125 12.40172 11.58582 -0.004800 0.005899 0.003031
4.17263 12.59058 9.86301 -0.000336 0.004075 -0.000397
5.88751 8.58300 10.61903 0.002140 -0.036871 0.000848
23.80813 8.96300 9.79164 0.000884 -0.004566 0.000599
4.18414 10.62214 10.59613 0.014071 0.000581 0.003358
-----------------------------------------------------------------------------------
total drift: 0.002522 -0.011700 0.006850
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7523985989 eV
energy without entropy= -111.7335787776 energy(sigma->0) = -111.74612533
d Force = 0.1963979E-04[-0.567E-05, 0.450E-04] d Energy = 0.8906446E-04-0.694E-04
d Force =-0.1700563E+00[-0.170E+00,-0.171E+00] d Ewald =-0.1700563E+00 0.105E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 252( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9714355E-04 (-0.1589453E-02)
number of electron 54.0000115 magnetization 1.7400201
augmentation part 2.3914924 magnetization 0.1753614
free energy = -0.111752487353E+03 energy without entropy= -0.111733758639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 252( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2075373E-04 (-0.3275533E-04)
number of electron 54.0000115 magnetization 1.7398351
augmentation part 2.3921107 magnetization 0.1811588
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3625
0.3625
free energy = -0.111752508107E+03 energy without entropy= -0.111733020627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 252( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7872917E-05 (-0.2802686E-05)
number of electron 54.0000115 magnetization 1.7398351
augmentation part 2.3921107 magnetization 0.1811588
free energy = -0.111752500234E+03 energy without entropy= -0.111733815882E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3599 2 -59.1329 3 -59.4032 4 -60.0053 5 -59.2592
6 -60.1031 7 -42.5308 8 -42.5591 9 -42.5711 10 -42.2652
11 -42.3052 12 -42.2198 13 -42.1500 14 -41.4843 15 -41.4508
16 -42.3662 17 -42.3651 18 -42.3684 19 -81.0733 20 -79.6809
21 -81.1129
E-fermi : -4.5577 XC(G=0): -0.2812 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9522 1.00000
2 -25.4875 1.00000
3 -24.4347 1.00000
4 -19.3925 1.00000
5 -17.5460 1.00000
6 -17.1652 1.00000
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18 -10.3376 1.00000
19 -9.5327 1.00000
20 -9.0655 1.00000
21 -8.2300 1.00000
22 -7.8766 1.00000
23 -7.8314 1.00000
24 -7.3777 1.00000
25 -7.2686 1.00000
26 -6.4448 1.00000
27 -5.3804 1.00000
28 -4.6577 0.87002
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48 0.5631 -0.00000
49 0.5723 -0.00000
50 0.5966 -0.00000
51 0.6105 -0.00000
52 0.6475 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8605 1.00000
2 -25.3974 1.00000
3 -23.5423 1.00000
4 -19.3489 1.00000
5 -17.5168 1.00000
6 -17.1451 1.00000
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8 -14.6686 1.00000
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10 -12.2172 1.00000
11 -11.8787 1.00000
12 -11.3747 1.00000
13 -11.3381 1.00000
14 -11.1407 1.00000
15 -10.9148 1.00000
16 -10.3452 1.00000
17 -10.2425 1.00000
18 -10.0731 1.00000
19 -9.1024 1.00000
20 -8.8767 1.00000
21 -8.0451 1.00000
22 -7.7964 1.00000
23 -7.7400 1.00000
24 -7.3264 1.00000
25 -7.1746 1.00000
26 -4.9769 1.00579
27 -4.4556 0.12419
28 -3.1705 -0.00000
29 -2.0403 -0.00000
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48 0.5984 -0.00000
49 0.6098 -0.00000
50 0.6399 -0.00000
51 0.6603 -0.00000
52 0.6966 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.540 38.439 -0.002 0.015 -0.003 -0.005 0.027 -0.006
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0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
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pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.008 -0.016 -0.015 -0.016
27.458 38.326 -0.012 -0.011 -0.012 -0.022 -0.021 -0.022
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1034.15710 1837.19670 170.65839 190.43899 -317.04430 -362.34420
Hartree 1693.45684 2213.73533 1037.26752 101.73077 -259.14999 -255.58419
E(xc) -214.50178 -213.20331 -214.42292 0.66971 0.03729 -0.42118
Local -3294.13182 -4588.05998 -1802.50068 -285.97577 574.66110 609.93907
n-local -85.82813 -84.51652 -95.16583 -1.51552 -2.88577 -1.48508
augment 13.11673 12.12111 16.51406 0.21533 0.55741 0.33197
Kinetic 849.53982 819.03346 883.22727 -5.46705 3.74434 9.50643
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2470956 -2.7490541 -3.4780407 0.0964686 -0.0799212 -0.0571829
in kB -0.4335352 -0.3670394 -0.4643698 0.0128800 -0.0106707 -0.0076348
external PRESSURE = -0.4216481 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
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0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+03 -.572E+02 -.824E+02 0.102E+03 0.578E+02 0.805E+02 -.652E+00 -.586E+00 0.189E+01 -.585E-04 -.186E-02 -.552E-02
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-.456E+02 -.353E+02 0.468E+02 0.488E+02 0.374E+02 -.511E+02 -.313E+01 -.213E+01 0.428E+01 0.142E-02 -.921E-03 0.619E-03
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-.201E+02 0.781E+02 -.352E+01 0.225E+02 -.833E+02 0.308E+01 -.240E+01 0.517E+01 0.438E+00 0.919E-03 -.230E-03 0.151E-02
0.152E+02 0.127E+02 -.751E+02 -.159E+02 -.115E+02 0.805E+02 0.790E+00 -.114E+01 -.543E+01 -.152E-02 0.500E-04 0.426E-03
0.658E+02 0.304E+02 0.206E+02 -.709E+02 -.304E+02 -.232E+02 0.504E+01 0.464E-01 0.258E+01 -.536E-03 -.856E-03 -.112E-02
-.599E+02 0.432E+01 0.143E+01 0.648E+02 -.550E+01 -.143E+01 -.494E+01 0.118E+01 0.266E-02 -.152E-02 -.490E-03 -.400E-04
0.820E+01 -.373E+02 0.533E+02 -.903E+01 0.398E+02 -.580E+02 0.833E+00 -.248E+01 0.463E+01 0.141E-02 -.135E-02 0.245E-02
0.659E+01 -.466E+02 -.450E+02 -.725E+01 0.499E+02 0.490E+02 0.675E+00 -.331E+01 -.410E+01 0.107E-03 0.476E-04 0.788E-03
0.760E+02 -.151E+02 0.169E+02 -.815E+02 0.147E+02 -.184E+02 0.549E+01 0.384E+00 0.154E+01 0.792E-05 -.177E-03 0.145E-04
0.130E+02 -.476E+02 -.617E+02 -.128E+02 0.499E+02 0.668E+02 -.248E+00 -.235E+01 -.510E+01 -.173E-02 0.113E-02 -.122E-02
-.841E+01 -.611E+02 0.410E+02 0.111E+02 0.645E+02 -.447E+02 -.264E+01 -.331E+01 0.368E+01 -.264E-02 0.103E-03 -.192E-02
-.158E+03 0.122E+03 0.503E+02 0.184E+03 -.130E+03 -.695E+02 -.262E+02 0.821E+01 0.192E+02 0.220E-02 0.121E-01 -.143E-01
0.121E+03 0.169E+03 -.166E+02 -.142E+03 -.206E+03 0.204E+02 0.209E+02 0.365E+02 -.380E+01 0.168E-01 0.567E-02 -.457E-02
0.139E+03 0.534E+02 -.115E+02 -.156E+03 -.815E+02 0.931E+01 0.168E+02 0.282E+02 0.224E+01 -.292E-01 0.381E-02 -.280E-01
-----------------------------------------------------------------------------------------------
-.174E+02 -.596E+02 -.186E+02 0.114E-12 0.995E-13 -.533E-14 0.174E+02 0.596E+02 0.186E+02 -.178E-01 0.677E-02 -.655E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78735 10.21902 10.72176 -0.013572 0.025198 -0.003218
6.86582 10.93181 9.37286 -0.005430 -0.020031 -0.003334
7.49198 12.11225 9.47613 0.012240 0.021424 0.001761
5.00900 7.64077 11.24531 0.002081 -0.006139 0.002745
24.49373 10.13105 9.66955 -0.007204 0.015294 0.015474
3.64440 11.94594 10.58485 0.007954 -0.004776 0.001452
6.97405 10.34592 8.45003 -0.004658 -0.004950 0.008726
8.09195 12.52218 8.65837 0.002396 0.004504 0.005616
7.43966 12.71862 10.38592 -0.003702 0.000414 -0.009647
5.47228 6.64873 11.15979 -0.005507 -0.002113 0.000061
4.86024 7.87720 12.31157 0.006939 -0.009555 -0.008969
4.03041 7.63414 10.74147 -0.001468 -0.002011 0.006098
25.58554 9.87209 9.66934 -0.014683 0.004780 0.005079
24.32448 10.65665 8.70226 0.001396 -0.004507 -0.006177
24.35813 10.83128 10.52575 0.013359 -0.018715 -0.014174
2.58998 11.86894 10.28769 -0.007916 0.004834 0.000403
3.70105 12.40120 11.58643 -0.003900 0.007078 0.004021
4.17370 12.59068 9.86398 0.002870 0.005159 -0.001080
5.88747 8.58271 10.61922 0.008368 -0.020847 -0.006569
23.80770 8.96281 9.79198 0.004980 0.002554 0.000854
4.18458 10.62212 10.59672 0.005459 0.002406 0.000877
-----------------------------------------------------------------------------------
total drift: 0.004590 -0.010111 0.005616
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7525002343 eV
energy without entropy= -111.7338158824 energy(sigma->0) = -111.74627212
d Force = 0.1162876E-03[ 0.812E-04, 0.151E-03] d Energy = 0.1016354E-03 0.147E-04
d Force =-0.1316524E+00[-0.131E+00,-0.132E+00] d Ewald =-0.1316524E+00-0.168E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000102 1 .order -0.000116 -0.000151 -0.000081
(g-gl).g = 0.391E-03 g.g = 0.621E-03 gl.gl = 0.563E-03
g(Force) = 0.621E-03 g(Stress)= 0.000E+00 ortho =-0.313E-04
gamma = 0.69451
trial = 0.25258
opt step = 0.54462 (harmonic = 0.54462) maximal distance =0.00320009
next E = -111.752562 (d E = -0.00016)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9419949E-05 (-0.2105118E-02)
number of electron 54.0000119 magnetization 1.7401926
augmentation part 2.3911308 magnetization 0.1707309
free energy = -0.111752517527E+03 energy without entropy= -0.111734349680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2066186E-05 (-0.5851507E-04)
number of electron 54.0000119 magnetization 1.7398479
augmentation part 2.3931167 magnetization 0.1908401
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2664
0.2664
free energy = -0.111752515461E+03 energy without entropy= -0.111731650752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3440335E-04 (-0.1090990E-04)
number of electron 54.0000119 magnetization 1.7395067
augmentation part 2.3921349 magnetization 0.1812333
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6308
0.8709 0.3906
free energy = -0.111752481058E+03 energy without entropy= -0.111733012067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1881111E-04 (-0.8763648E-05)
number of electron 54.0000118 magnetization 1.7398150
augmentation part 2.3904609 magnetization 0.1613627
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6984
1.2799 0.4076 0.4076
free energy = -0.111752499869E+03 energy without entropy= -0.111735480154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3794982E-04 (-0.5609022E-05)
number of electron 54.0000119 magnetization 1.7397156
augmentation part 2.3919259 magnetization 0.1786774
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9680
2.2367 0.8630 0.3862 0.3862
free energy = -0.111752461919E+03 energy without entropy= -0.111733251350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6506938E-04 (-0.2343775E-05)
number of electron 54.0000119 magnetization 1.7396219
augmentation part 2.3918064 magnetization 0.1774999
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
1.9693 1.9693 0.3899 0.3899 0.7389
free energy = -0.111752526988E+03 energy without entropy= -0.111733470772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 7) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1730993E-05 (-0.2035671E-05)
number of electron 54.0000119 magnetization 1.7396219
augmentation part 2.3918064 magnetization 0.1774999
free energy = -0.111752528719E+03 energy without entropy= -0.111733848173E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3601 2 -59.1336 3 -59.4048 4 -60.0030 5 -59.2592
6 -60.1059 7 -42.5305 8 -42.5604 9 -42.5692 10 -42.2611
11 -42.3022 12 -42.2182 13 -42.1489 14 -41.4697 15 -41.4702
16 -42.3670 17 -42.3662 18 -42.3716 19 -81.0719 20 -79.6818
21 -81.1162
E-fermi : -4.5566 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 -25.9553 1.00000
2 -25.4904 1.00000
3 -24.4326 1.00000
4 -19.3940 1.00000
5 -17.5467 1.00000
6 -17.1646 1.00000
7 -15.7039 1.00000
8 -14.7415 1.00000
9 -13.3797 1.00000
10 -12.2668 1.00000
11 -11.9445 1.00000
12 -11.4387 1.00000
13 -11.3660 1.00000
14 -11.1793 1.00000
15 -10.9307 1.00000
16 -10.7178 1.00000
17 -10.3972 1.00000
18 -10.3392 1.00000
19 -9.5319 1.00000
20 -9.0658 1.00000
21 -8.2295 1.00000
22 -7.8757 1.00000
23 -7.8326 1.00000
24 -7.3781 1.00000
25 -7.2702 1.00000
26 -6.4464 1.00000
27 -5.3816 1.00000
28 -4.6568 0.87053
29 -2.1267 -0.00000
30 -0.7495 -0.00000
31 -0.5825 -0.00000
32 -0.3373 -0.00000
33 -0.2296 -0.00000
34 -0.1135 -0.00000
35 -0.0951 -0.00000
36 0.1240 -0.00000
37 0.1564 -0.00000
38 0.2291 -0.00000
39 0.2566 -0.00000
40 0.2952 -0.00000
41 0.3229 -0.00000
42 0.3427 -0.00000
43 0.4193 -0.00000
44 0.4592 -0.00000
45 0.4759 -0.00000
46 0.5086 -0.00000
47 0.5418 -0.00000
48 0.5658 -0.00000
49 0.5759 -0.00000
50 0.5953 -0.00000
51 0.6080 -0.00000
52 0.6464 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8636 1.00000
2 -25.4003 1.00000
3 -23.5388 1.00000
4 -19.3504 1.00000
5 -17.5174 1.00000
6 -17.1446 1.00000
7 -15.3788 1.00000
8 -14.6690 1.00000
9 -13.2799 1.00000
10 -12.2183 1.00000
11 -11.8800 1.00000
12 -11.3772 1.00000
13 -11.3391 1.00000
14 -11.1422 1.00000
15 -10.9150 1.00000
16 -10.3455 1.00000
17 -10.2447 1.00000
18 -10.0702 1.00000
19 -9.1016 1.00000
20 -8.8774 1.00000
21 -8.0435 1.00000
22 -7.7958 1.00000
23 -7.7418 1.00000
24 -7.3271 1.00000
25 -7.1757 1.00000
26 -4.9777 1.00560
27 -4.4544 0.12387
28 -3.1685 -0.00000
29 -2.0412 -0.00000
30 -0.6309 -0.00000
31 -0.4605 -0.00000
32 -0.2686 -0.00000
33 -0.1265 -0.00000
34 -0.0414 -0.00000
35 0.0693 -0.00000
36 0.2005 -0.00000
37 0.2319 -0.00000
38 0.2759 -0.00000
39 0.3071 -0.00000
40 0.3592 -0.00000
41 0.4083 -0.00000
42 0.4216 -0.00000
43 0.4867 -0.00000
44 0.4944 -0.00000
45 0.5126 -0.00000
46 0.5553 -0.00000
47 0.5795 -0.00000
48 0.5932 -0.00000
49 0.6080 -0.00000
50 0.6357 -0.00000
51 0.6575 -0.00000
52 0.6986 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.020 -0.004
27.540 38.439 -0.002 0.015 -0.003 -0.005 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.167 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.376 -0.001 0.005 8.163
-0.003 -0.005 8.167 0.005 -0.001 15.246 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.004 -0.006 -0.001 0.005 8.163 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.675 27.459 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.459 38.326 -0.012 -0.011 -0.012 -0.022 -0.021 -0.022
-0.008 -0.012 4.356 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.347 -0.002 -0.003 8.110 -0.004
-0.009 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.110 -0.004 -0.006 15.141 -0.007
-0.016 -0.022 -0.004 -0.004 8.125 -0.007 -0.007 15.168
total augmentation occupancy for first ion, spin component: 1
9.188 -4.586 -1.658 -1.554 -1.699 0.650 0.499 0.674
-4.586 2.587 1.162 0.962 1.196 -0.413 -0.254 -0.430
-1.658 1.162 5.123 -0.412 -0.436 -1.630 0.133 0.212
-1.554 0.962 -0.412 2.597 -0.529 0.133 -0.585 0.172
-1.699 1.196 -0.436 -0.529 4.969 0.212 0.173 -1.551
0.650 -0.413 -1.630 0.133 0.212 0.545 -0.035 -0.088
0.499 -0.254 0.133 -0.585 0.173 -0.035 0.156 -0.049
0.674 -0.430 0.212 0.172 -1.551 -0.088 -0.049 0.510
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.287 0.065 0.255 0.058 -0.001 -0.009 -0.003
0.015 0.065 0.153 0.153 0.055 -0.043 -0.002 -0.004
-0.049 0.255 0.153 0.560 0.141 -0.005 -0.050 -0.004
0.017 0.058 0.055 0.141 0.145 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1033.95692 1837.61022 170.59631 190.42331 -317.11699 -362.66562
Hartree 1693.25567 2214.07224 1037.29547 101.76015 -259.20655 -255.69594
E(xc) -214.50342 -213.20296 -214.42333 0.66987 0.03532 -0.41889
Local -3293.73276 -4588.78841 -1802.49484 -286.00649 574.84622 610.24427
n-local -85.80977 -84.52335 -95.16844 -1.51947 -2.87080 -1.51690
augment 13.11550 12.11991 16.51677 0.21727 0.54894 0.34981
Kinetic 849.54282 819.00799 883.25901 -5.45245 3.67890 9.64645
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2308965 -2.7602243 -3.4749162 0.0921968 -0.0849558 -0.0568128
in kB -0.4313724 -0.3685307 -0.4639527 0.0123096 -0.0113428 -0.0075854
external PRESSURE = -0.4212853 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.102E+03 -.571E+02 -.823E+02 0.102E+03 0.577E+02 0.805E+02 -.636E+00 -.619E+00 0.189E+01 -.655E-03 -.967E-03 -.348E-02
-.533E+02 0.354E+02 0.726E+02 0.517E+02 -.371E+02 -.716E+02 0.154E+01 0.170E+01 -.106E+01 0.269E-02 0.252E-02 -.606E-02
-.117E+03 -.134E+03 0.231E+02 0.117E+03 0.135E+03 -.231E+02 -.677E+00 -.559E+00 0.290E-01 0.291E-02 0.390E-02 -.273E-02
0.722E+02 0.169E+03 -.765E+02 -.766E+02 -.174E+03 0.794E+02 0.439E+01 0.497E+01 -.284E+01 -.242E-02 -.427E-02 0.103E-03
-.457E+02 -.115E+03 0.130E+02 0.466E+02 0.119E+03 -.134E+02 -.925E+00 -.429E+01 0.374E+00 -.491E-02 -.123E-01 -.256E-02
0.112E+03 -.164E+03 -.787E+01 -.115E+03 0.170E+03 0.776E+01 0.301E+01 -.645E+01 0.110E+00 -.563E-02 0.548E-02 -.180E-02
-.197E+02 0.302E+02 0.668E+02 0.202E+02 -.332E+02 -.715E+02 -.557E+00 0.298E+01 0.466E+01 0.288E-03 -.854E-04 -.136E-02
-.456E+02 -.353E+02 0.468E+02 0.487E+02 0.374E+02 -.511E+02 -.313E+01 -.213E+01 0.428E+01 0.384E-03 0.444E-03 -.397E-03
-.183E+02 -.510E+02 -.441E+02 0.180E+02 0.542E+02 0.488E+02 0.244E+00 -.316E+01 -.474E+01 0.616E-03 0.100E-02 -.450E-03
-.201E+02 0.782E+02 -.342E+01 0.225E+02 -.833E+02 0.297E+01 -.239E+01 0.517E+01 0.446E+00 -.819E-04 -.862E-03 0.167E-04
0.151E+02 0.127E+02 -.751E+02 -.158E+02 -.116E+02 0.805E+02 0.780E+00 -.114E+01 -.544E+01 -.646E-03 -.785E-03 0.508E-03
0.659E+02 0.303E+02 0.205E+02 -.709E+02 -.304E+02 -.231E+02 0.505E+01 0.410E-01 0.257E+01 -.829E-03 -.679E-03 -.316E-03
-.598E+02 0.432E+01 0.143E+01 0.648E+02 -.549E+01 -.143E+01 -.493E+01 0.118E+01 0.217E-02 -.247E-02 -.833E-03 0.143E-03
0.820E+01 -.372E+02 0.533E+02 -.903E+01 0.397E+02 -.579E+02 0.832E+00 -.247E+01 0.462E+01 -.388E-03 -.193E-02 0.160E-02
0.656E+01 -.466E+02 -.450E+02 -.723E+01 0.500E+02 0.491E+02 0.674E+00 -.332E+01 -.412E+01 -.117E-03 -.193E-02 -.133E-02
0.759E+02 -.152E+02 0.169E+02 -.814E+02 0.148E+02 -.185E+02 0.548E+01 0.378E+00 0.155E+01 -.965E-03 0.523E-03 -.254E-03
0.131E+02 -.476E+02 -.618E+02 -.129E+02 0.499E+02 0.669E+02 -.243E+00 -.234E+01 -.510E+01 -.106E-02 0.104E-02 0.290E-04
-.844E+01 -.612E+02 0.410E+02 0.111E+02 0.645E+02 -.447E+02 -.265E+01 -.332E+01 0.368E+01 -.794E-03 0.958E-03 -.644E-03
-.158E+03 0.122E+03 0.503E+02 0.184E+03 -.130E+03 -.695E+02 -.262E+02 0.819E+01 0.192E+02 -.293E-03 -.765E-02 -.524E-02
0.121E+03 0.169E+03 -.167E+02 -.142E+03 -.206E+03 0.205E+02 0.209E+02 0.365E+02 -.381E+01 0.350E-02 0.288E-02 -.743E-03
0.139E+03 0.534E+02 -.116E+02 -.156E+03 -.815E+02 0.942E+01 0.169E+02 0.282E+02 0.220E+01 -.117E-01 0.130E-02 -.647E-02
-----------------------------------------------------------------------------------------------
-.174E+02 -.595E+02 -.185E+02 -.568E-13 0.142E-12 -.586E-13 0.174E+02 0.595E+02 0.185E+02 -.226E-01 -.123E-01 -.314E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78738 10.21918 10.72173 0.001887 0.005347 0.005699
6.86619 10.93164 9.37329 -0.008501 -0.027172 -0.018658
7.49145 12.11249 9.47570 0.015735 0.034130 0.015417
5.00894 7.64078 11.24496 0.004045 -0.015981 0.013646
24.49328 10.13116 9.66956 -0.002376 -0.006812 -0.032073
3.64521 11.94585 10.58534 -0.010656 -0.002731 -0.002214
6.97469 10.34549 8.45042 -0.004914 -0.002329 0.014546
8.09113 12.52292 8.65795 0.001996 0.001819 0.005687
7.43860 12.71939 10.38551 -0.002924 -0.005039 -0.018122
5.47122 6.64819 11.15783 -0.007956 0.003065 0.001253
4.86196 7.87639 12.31173 0.004782 -0.013088 -0.010117
4.02978 7.63526 10.74247 -0.005870 -0.000630 0.004148
25.58533 9.87227 9.66952 -0.021342 0.004257 0.006239
24.32387 10.65658 8.70143 0.003132 -0.009810 0.013872
24.35831 10.83045 10.52517 0.007423 0.000273 0.009738
2.59069 11.86959 10.28693 0.003642 0.002929 0.004405
3.70082 12.40060 11.58714 -0.003455 0.008989 0.005325
4.17494 12.59079 9.86511 0.006276 0.006885 -0.002038
5.88743 8.58238 10.61943 0.014420 0.000720 -0.015756
23.80721 8.96260 9.79237 0.012050 0.011969 0.002831
4.18510 10.62209 10.59740 -0.007395 0.003208 -0.003826
-----------------------------------------------------------------------------------
total drift: 0.005481 -0.010604 0.004697
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7525287193 eV
energy without entropy= -111.7338481729 energy(sigma->0) = -111.74630187
d Force = 0.4032430E-04[-0.132E-04, 0.939E-04] d Energy = 0.2848499E-04 0.118E-04
d Force =-0.1512428E+00[-0.151E+00,-0.152E+00] d Ewald =-0.1512428E+00-0.273E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 254( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5509255E-04 (-0.1178649E-02)
number of electron 54.0000121 magnetization 1.7396800
augmentation part 2.3916460 magnetization 0.1755955
free energy = -0.111752582081E+03 energy without entropy= -0.111733719713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 254( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1549099E-04 (-0.2196572E-04)
number of electron 54.0000121 magnetization 1.7395837
augmentation part 2.3918357 magnetization 0.1771289
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7613
0.7613
free energy = -0.111752597572E+03 energy without entropy= -0.111733538516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 254( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4215381E-06 (-0.1513466E-05)
number of electron 54.0000121 magnetization 1.7395837
augmentation part 2.3918357 magnetization 0.1771289
free energy = -0.111752597993E+03 energy without entropy= -0.111734077346E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3604 2 -59.1343 3 -59.4061 4 -60.0019 5 -59.2586
6 -60.1064 7 -42.5352 8 -42.5631 9 -42.5750 10 -42.2628
11 -42.3039 12 -42.2169 13 -42.1494 14 -41.4741 15 -41.4702
16 -42.3657 17 -42.3657 18 -42.3706 19 -81.0698 20 -79.6799
21 -81.1179
E-fermi : -4.5565 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 -25.9554 1.00000
2 -25.4901 1.00000
3 -24.4318 1.00000
4 -19.3900 1.00000
5 -17.5464 1.00000
6 -17.1642 1.00000
7 -15.7051 1.00000
8 -14.7457 1.00000
9 -13.3805 1.00000
10 -12.2661 1.00000
11 -11.9451 1.00000
12 -11.4389 1.00000
13 -11.3656 1.00000
14 -11.1794 1.00000
15 -10.9305 1.00000
16 -10.7170 1.00000
17 -10.3960 1.00000
18 -10.3418 1.00000
19 -9.5312 1.00000
20 -9.0686 1.00000
21 -8.2301 1.00000
22 -7.8756 1.00000
23 -7.8324 1.00000
24 -7.3757 1.00000
25 -7.2702 1.00000
26 -6.4443 1.00000
27 -5.3808 1.00000
28 -4.6569 0.87119
29 -2.1316 -0.00000
30 -0.7493 -0.00000
31 -0.5816 -0.00000
32 -0.3360 -0.00000
33 -0.2287 -0.00000
34 -0.1130 -0.00000
35 -0.0947 -0.00000
36 0.1245 -0.00000
37 0.1581 -0.00000
38 0.2298 -0.00000
39 0.2574 -0.00000
40 0.2966 -0.00000
41 0.3239 -0.00000
42 0.3435 -0.00000
43 0.4220 -0.00000
44 0.4593 -0.00000
45 0.4760 -0.00000
46 0.5096 -0.00000
47 0.5422 -0.00000
48 0.5628 -0.00000
49 0.5748 -0.00000
50 0.5953 -0.00000
51 0.6098 -0.00000
52 0.6464 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8636 1.00000
2 -25.4002 1.00000
3 -23.5389 1.00000
4 -19.3464 1.00000
5 -17.5171 1.00000
6 -17.1442 1.00000
7 -15.3800 1.00000
8 -14.6733 1.00000
9 -13.2806 1.00000
10 -12.2176 1.00000
11 -11.8806 1.00000
12 -11.3773 1.00000
13 -11.3389 1.00000
14 -11.1423 1.00000
15 -10.9148 1.00000
16 -10.3445 1.00000
17 -10.2471 1.00000
18 -10.0699 1.00000
19 -9.1009 1.00000
20 -8.8805 1.00000
21 -8.0436 1.00000
22 -7.7951 1.00000
23 -7.7423 1.00000
24 -7.3250 1.00000
25 -7.1757 1.00000
26 -4.9771 1.00565
27 -4.4540 0.12316
28 -3.1694 -0.00000
29 -2.0460 -0.00000
30 -0.6327 -0.00000
31 -0.4622 -0.00000
32 -0.2704 -0.00000
33 -0.1302 -0.00000
34 -0.0443 -0.00000
35 0.0666 -0.00000
36 0.1977 -0.00000
37 0.2267 -0.00000
38 0.2740 -0.00000
39 0.3056 -0.00000
40 0.3562 -0.00000
41 0.4035 -0.00000
42 0.4186 -0.00000
43 0.4834 -0.00000
44 0.4891 -0.00000
45 0.5050 -0.00000
46 0.5498 -0.00000
47 0.5763 -0.00000
48 0.5903 -0.00000
49 0.6032 -0.00000
50 0.6320 -0.00000
51 0.6546 -0.00000
52 0.6954 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.020 -0.004
27.540 38.439 -0.002 0.015 -0.003 -0.004 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.167 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
-0.002 -0.003 -0.000 0.003 4.376 -0.001 0.005 8.164
-0.003 -0.004 8.167 0.005 -0.001 15.246 0.009 -0.001
0.020 0.027 0.005 8.167 0.005 0.009 15.247 0.009
-0.004 -0.006 -0.001 0.005 8.164 -0.001 0.009 15.240
pseudopotential strength for first ion, spin component: 2
19.675 27.459 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.459 38.326 -0.012 -0.011 -0.012 -0.022 -0.021 -0.022
-0.008 -0.012 4.356 -0.002 -0.002 8.126 -0.003 -0.004
-0.008 -0.011 -0.002 4.347 -0.002 -0.003 8.110 -0.004
-0.009 -0.012 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.016 -0.022 8.126 -0.003 -0.004 15.170 -0.006 -0.007
-0.015 -0.021 -0.003 8.110 -0.004 -0.006 15.141 -0.007
-0.016 -0.022 -0.004 -0.004 8.125 -0.007 -0.007 15.168
total augmentation occupancy for first ion, spin component: 1
9.187 -4.585 -1.652 -1.554 -1.702 0.648 0.499 0.675
-4.585 2.586 1.159 0.962 1.198 -0.411 -0.254 -0.430
-1.652 1.159 5.117 -0.412 -0.437 -1.628 0.133 0.212
-1.554 0.962 -0.412 2.598 -0.530 0.133 -0.585 0.173
-1.702 1.198 -0.437 -0.530 4.973 0.212 0.174 -1.552
0.648 -0.411 -1.628 0.133 0.212 0.544 -0.035 -0.088
0.499 -0.254 0.133 -0.585 0.174 -0.035 0.156 -0.049
0.675 -0.430 0.212 0.173 -1.552 -0.088 -0.049 0.511
total augmentation occupancy for first ion, spin component: 2
0.561 -0.354 0.015 -0.049 0.017 -0.012 -0.018 -0.010
-0.354 0.287 0.065 0.255 0.058 -0.001 -0.009 -0.003
0.015 0.065 0.153 0.153 0.056 -0.043 -0.002 -0.004
-0.049 0.255 0.153 0.560 0.141 -0.005 -0.050 -0.004
0.017 0.058 0.056 0.141 0.145 -0.004 -0.000 -0.043
-0.012 -0.001 -0.043 -0.005 -0.004 0.014 -0.002 -0.000
-0.018 -0.009 -0.002 -0.050 -0.000 -0.002 0.009 -0.003
-0.010 -0.003 -0.004 -0.004 -0.043 -0.000 -0.003 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1033.71182 1837.71511 170.71455 190.22713 -317.14923 -362.91119
Hartree 1693.02978 2214.27815 1037.31124 101.73987 -259.20336 -255.84952
E(xc) -214.50473 -213.20251 -214.42430 0.66927 0.03498 -0.41942
Local -3293.26507 -4589.13454 -1802.60854 -285.83601 574.85567 610.64606
n-local -85.79555 -84.53691 -95.16629 -1.52189 -2.87525 -1.51298
augment 13.11300 12.12027 16.51496 0.21839 0.55136 0.34827
Kinetic 849.53263 819.00643 883.25435 -5.43851 3.71572 9.62904
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2339669 -2.8098558 -3.4598686 0.0582402 -0.0701170 -0.0697383
in kB -0.4317824 -0.3751573 -0.4619436 0.0077759 -0.0093617 -0.0093111
external PRESSURE = -0.4229611 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.102E+03 -.570E+02 -.823E+02 0.102E+03 0.576E+02 0.805E+02 -.633E+00 -.641E+00 0.189E+01 -.323E-02 -.554E-03 -.578E-02
-.534E+02 0.353E+02 0.726E+02 0.519E+02 -.370E+02 -.715E+02 0.155E+01 0.172E+01 -.106E+01 0.603E-02 0.124E-01 -.105E-01
-.117E+03 -.134E+03 0.232E+02 0.117E+03 0.134E+03 -.232E+02 -.683E+00 -.579E+00 0.234E-01 0.498E-02 -.195E-02 -.484E-02
0.722E+02 0.169E+03 -.765E+02 -.766E+02 -.174E+03 0.793E+02 0.439E+01 0.497E+01 -.284E+01 -.575E-02 -.637E-02 0.106E-02
-.457E+02 -.115E+03 0.131E+02 0.466E+02 0.119E+03 -.135E+02 -.920E+00 -.429E+01 0.382E+00 -.775E-02 -.228E-01 0.128E-02
0.112E+03 -.164E+03 -.787E+01 -.115E+03 0.170E+03 0.776E+01 0.301E+01 -.645E+01 0.110E+00 -.125E-01 0.662E-02 -.556E-02
-.197E+02 0.302E+02 0.668E+02 0.203E+02 -.332E+02 -.715E+02 -.559E+00 0.298E+01 0.467E+01 0.210E-03 0.635E-03 -.303E-02
-.456E+02 -.353E+02 0.468E+02 0.487E+02 0.374E+02 -.511E+02 -.313E+01 -.213E+01 0.428E+01 0.129E-02 -.736E-04 -.736E-03
-.183E+02 -.510E+02 -.441E+02 0.180E+02 0.542E+02 0.488E+02 0.248E+00 -.316E+01 -.474E+01 0.173E-02 0.119E-02 0.217E-03
-.200E+02 0.782E+02 -.334E+01 0.224E+02 -.834E+02 0.288E+01 -.239E+01 0.517E+01 0.454E+00 0.402E-03 -.171E-02 0.106E-02
0.150E+02 0.127E+02 -.751E+02 -.158E+02 -.116E+02 0.805E+02 0.774E+00 -.114E+01 -.544E+01 -.213E-02 -.767E-03 0.141E-02
0.659E+02 0.303E+02 0.205E+02 -.710E+02 -.303E+02 -.230E+02 0.505E+01 0.357E-01 0.257E+01 -.151E-02 -.139E-02 -.828E-03
-.599E+02 0.431E+01 0.141E+01 0.648E+02 -.548E+01 -.140E+01 -.494E+01 0.118E+01 -.219E-02 -.375E-02 -.164E-02 0.544E-03
0.821E+01 -.372E+02 0.533E+02 -.904E+01 0.397E+02 -.579E+02 0.833E+00 -.247E+01 0.463E+01 -.191E-03 -.292E-02 0.297E-02
0.653E+01 -.466E+02 -.450E+02 -.720E+01 0.500E+02 0.492E+02 0.671E+00 -.332E+01 -.412E+01 -.251E-03 -.316E-02 -.152E-02
0.759E+02 -.152E+02 0.170E+02 -.814E+02 0.148E+02 -.185E+02 0.548E+01 0.375E+00 0.155E+01 -.154E-02 0.328E-03 -.279E-03
0.131E+02 -.475E+02 -.618E+02 -.129E+02 0.499E+02 0.669E+02 -.240E+00 -.234E+01 -.510E+01 -.211E-02 0.161E-02 -.666E-03
-.846E+01 -.612E+02 0.410E+02 0.111E+02 0.645E+02 -.446E+02 -.265E+01 -.332E+01 0.367E+01 -.257E-02 0.107E-02 -.162E-02
-.158E+03 0.122E+03 0.503E+02 0.184E+03 -.130E+03 -.695E+02 -.262E+02 0.818E+01 0.192E+02 -.744E-02 -.656E-02 -.524E-02
0.121E+03 0.169E+03 -.168E+02 -.142E+03 -.206E+03 0.206E+02 0.209E+02 0.365E+02 -.384E+01 0.607E-02 0.252E-02 -.456E-02
0.140E+03 0.534E+02 -.117E+02 -.156E+03 -.816E+02 0.949E+01 0.169E+02 0.282E+02 0.219E+01 -.292E-01 0.227E-02 -.194E-01
-----------------------------------------------------------------------------------------------
-.174E+02 -.595E+02 -.184E+02 0.284E-13 -.156E-12 -.284E-13 0.174E+02 0.595E+02 0.185E+02 -.592E-01 -.212E-01 -.560E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78743 10.21938 10.72180 0.009945 -0.009120 0.008681
6.86634 10.93111 9.37333 0.011049 0.023200 -0.003798
7.49130 12.11319 9.47561 -0.009251 -0.018092 0.001887
5.00896 7.64055 11.24491 0.001866 -0.009324 0.003839
24.49291 10.13114 9.66908 -0.001995 -0.010572 -0.024958
3.64565 11.94575 10.58566 -0.012026 0.006708 -0.001234
6.97508 10.34514 8.45092 -0.002366 -0.009177 0.003295
8.09056 12.52350 8.65772 0.005223 0.003659 0.002843
7.43776 12.71987 10.38494 -0.003124 0.002966 -0.006139
5.47033 6.64784 11.15640 -0.005086 -0.000899 0.001656
4.86329 7.87560 12.31170 0.003101 -0.013021 -0.002272
4.02923 7.63608 10.74327 -0.002970 -0.000212 0.005768
25.58485 9.87246 9.66974 -0.016163 0.001528 0.001969
24.32346 10.65638 8.70104 0.002897 -0.009319 0.011035
24.35856 10.82984 10.52488 0.003512 0.009989 0.013181
2.59126 11.87012 10.28645 0.004471 0.000830 0.005047
3.70060 12.40030 11.58774 -0.003322 0.007685 0.001807
4.17594 12.59097 9.86591 0.005341 0.004744 0.000640
5.88761 8.58215 10.61935 0.012213 0.008894 -0.015121
23.80702 8.96263 9.79270 0.010223 0.007206 -0.001349
4.18537 10.62212 10.59784 -0.013536 0.002328 -0.006777
-----------------------------------------------------------------------------------
total drift: 0.004245 -0.009152 0.003011
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7525979933 eV
energy without entropy= -111.7340773460 energy(sigma->0) = -111.74642444
d Force = 0.5954598E-04[ 0.140E-04, 0.105E-03] d Energy = 0.6927408E-04-0.973E-05
d Force = 0.2196495E-01[ 0.223E-01, 0.217E-01] d Ewald = 0.2196493E-01 0.199E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000069 1 .order -0.000060 -0.000105 -0.000014
(g-gl).g = 0.430E-03 g.g = 0.369E-03 gl.gl = 0.621E-03
g(Force) = 0.369E-03 g(Stress)= 0.000E+00 ortho =-0.452E-04
gamma = 0.69153
trial = 0.31099
opt step = 0.35892 (harmonic = 0.35892) maximal distance =0.00154123
next E = -111.752589 (d E = -0.00006)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 255( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5858955E-05 (-0.2718764E-04)
number of electron 54.0000122 magnetization 1.7397894
augmentation part 2.3915721 magnetization 0.1741472
free energy = -0.111752603431E+03 energy without entropy= -0.111733908886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 255( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.8488314E-06 (-0.1565900E-05)
number of electron 54.0000122 magnetization 1.7397894
augmentation part 2.3915721 magnetization 0.1741472
free energy = -0.111752602582E+03 energy without entropy= -0.111733049377E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3578 2 -59.1332 3 -59.4058 4 -60.0008 5 -59.2606
6 -60.1064 7 -42.5348 8 -42.5630 9 -42.5750 10 -42.2622
11 -42.3035 12 -42.2161 13 -42.1517 14 -41.4760 15 -41.4714
16 -42.3661 17 -42.3649 18 -42.3703 19 -81.0675 20 -79.6878
21 -81.1163
E-fermi : -4.5568 XC(G=0): -0.2801 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9541 1.00000
2 -25.4887 1.00000
3 -24.4381 1.00000
4 -19.3888 1.00000
5 -17.5455 1.00000
6 -17.1634 1.00000
7 -15.7079 1.00000
8 -14.7452 1.00000
9 -13.3795 1.00000
10 -12.2649 1.00000
11 -11.9443 1.00000
12 -11.4382 1.00000
13 -11.3648 1.00000
14 -11.1786 1.00000
15 -10.9297 1.00000
16 -10.7206 1.00000
17 -10.3950 1.00000
18 -10.3443 1.00000
19 -9.5361 1.00000
20 -9.0680 1.00000
21 -8.2291 1.00000
22 -7.8744 1.00000
23 -7.8314 1.00000
24 -7.3744 1.00000
25 -7.2691 1.00000
26 -6.4507 1.00000
27 -5.3858 1.00000
28 -4.6557 0.86708
29 -2.1314 -0.00000
30 -0.7485 -0.00000
31 -0.5796 -0.00000
32 -0.3351 -0.00000
33 -0.2230 -0.00000
34 -0.1101 -0.00000
35 -0.0911 -0.00000
36 0.1207 -0.00000
37 0.1551 -0.00000
38 0.2255 -0.00000
39 0.2543 -0.00000
40 0.2965 -0.00000
41 0.3208 -0.00000
42 0.3426 -0.00000
43 0.4297 -0.00000
44 0.4606 -0.00000
45 0.4797 -0.00000
46 0.5092 -0.00000
47 0.5426 -0.00000
48 0.5631 -0.00000
49 0.5708 -0.00000
50 0.5920 -0.00000
51 0.6071 -0.00000
52 0.6455 -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 -25.3986 1.00000
3 -23.5430 1.00000
4 -19.3452 1.00000
5 -17.5162 1.00000
6 -17.1434 1.00000
7 -15.3822 1.00000
8 -14.6727 1.00000
9 -13.2796 1.00000
10 -12.2163 1.00000
11 -11.8798 1.00000
12 -11.3765 1.00000
13 -11.3381 1.00000
14 -11.1415 1.00000
15 -10.9140 1.00000
16 -10.3435 1.00000
17 -10.2496 1.00000
18 -10.0717 1.00000
19 -9.1052 1.00000
20 -8.8797 1.00000
21 -8.0421 1.00000
22 -7.7937 1.00000
23 -7.7413 1.00000
24 -7.3237 1.00000
25 -7.1744 1.00000
26 -4.9815 1.00526
27 -4.4560 0.12766
28 -3.1665 -0.00000
29 -2.0459 -0.00000
30 -0.6368 -0.00000
31 -0.4670 -0.00000
32 -0.2764 -0.00000
33 -0.1408 -0.00000
34 -0.0501 -0.00000
35 0.0605 -0.00000
36 0.2049 -0.00000
37 0.2209 -0.00000
38 0.2812 -0.00000
39 0.3014 -0.00000
40 0.3684 -0.00000
41 0.3968 -0.00000
42 0.4132 -0.00000
43 0.4808 -0.00000
44 0.4896 -0.00000
45 0.5040 -0.00000
46 0.5530 -0.00000
47 0.5857 -0.00000
48 0.5967 -0.00000
49 0.6083 -0.00000
50 0.6406 -0.00000
51 0.6613 -0.00000
52 0.7044 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 27.540 -0.002 0.011 -0.002 -0.003 0.019 -0.004
27.540 38.439 -0.002 0.015 -0.003 -0.004 0.027 -0.006
-0.002 -0.002 4.377 0.003 -0.000 8.167 0.005 -0.001
0.011 0.015 0.003 4.378 0.003 0.005 8.167 0.005
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pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.325 -0.012 -0.011 -0.012 -0.022 -0.021 -0.023
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total augmentation occupancy for first ion, spin component: 1
9.187 -4.585 -1.650 -1.555 -1.703 0.647 0.499 0.675
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total augmentation occupancy for first ion, spin component: 2
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0.015 0.065 0.153 0.153 0.056 -0.043 -0.002 -0.004
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1033.67405 1837.73119 170.73280 190.19689 -317.15419 -362.94902
Hartree 1693.15033 2214.15573 1037.14411 101.75038 -259.19775 -255.87025
E(xc) -214.50497 -213.20215 -214.42293 0.66956 0.03544 -0.41920
Local -3293.38394 -4589.01705 -1802.33301 -285.78971 574.87047 610.71688
n-local -85.83888 -84.57150 -95.19859 -1.51170 -2.88045 -1.51696
augment 13.12675 12.12903 16.52091 0.21388 0.55180 0.34771
Kinetic 849.62988 819.05684 883.23365 -5.47922 3.70921 9.61526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2026500 -2.7737701 -3.3789024 0.0500652 -0.0654775 -0.0755749
in kB -0.4276011 -0.3703393 -0.4511334 0.0066844 -0.0087422 -0.0100904
external PRESSURE = -0.4163579 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.102E+03 -.570E+02 -.824E+02 0.102E+03 0.576E+02 0.805E+02 -.610E+00 -.623E+00 0.194E+01 0.275E-02 0.561E-02 0.939E-02
-.534E+02 0.353E+02 0.725E+02 0.519E+02 -.370E+02 -.715E+02 0.155E+01 0.172E+01 -.105E+01 -.104E-01 -.244E-02 0.191E-01
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0.722E+02 0.169E+03 -.765E+02 -.766E+02 -.174E+03 0.793E+02 0.439E+01 0.497E+01 -.284E+01 0.779E-02 0.178E-01 -.232E-02
-.457E+02 -.115E+03 0.131E+02 0.466E+02 0.119E+03 -.135E+02 -.919E+00 -.429E+01 0.383E+00 0.228E-01 0.481E-01 -.512E-02
0.112E+03 -.164E+03 -.787E+01 -.115E+03 0.170E+03 0.776E+01 0.301E+01 -.645E+01 0.110E+00 0.139E-01 -.130E-01 0.189E-02
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0.821E+01 -.372E+02 0.533E+02 -.904E+01 0.397E+02 -.580E+02 0.833E+00 -.247E+01 0.463E+01 0.166E-02 0.689E-02 -.509E-02
0.653E+01 -.466E+02 -.450E+02 -.720E+01 0.500E+02 0.492E+02 0.670E+00 -.332E+01 -.412E+01 0.191E-02 0.785E-02 0.423E-02
0.759E+02 -.152E+02 0.170E+02 -.814E+02 0.148E+02 -.185E+02 0.548E+01 0.374E+00 0.155E+01 0.325E-02 -.145E-02 0.714E-03
0.131E+02 -.475E+02 -.618E+02 -.129E+02 0.499E+02 0.669E+02 -.239E+00 -.234E+01 -.510E+01 0.304E-02 -.265E-02 -.116E-02
-.847E+01 -.612E+02 0.410E+02 0.111E+02 0.645E+02 -.446E+02 -.265E+01 -.332E+01 0.367E+01 0.143E-02 -.300E-02 0.120E-02
-.158E+03 0.122E+03 0.503E+02 0.184E+03 -.130E+03 -.695E+02 -.262E+02 0.818E+01 0.192E+02 -.680E-03 0.388E-01 0.143E-01
0.121E+03 0.169E+03 -.168E+02 -.142E+03 -.206E+03 0.206E+02 0.209E+02 0.365E+02 -.385E+01 -.174E-02 -.481E-02 -.150E-02
0.139E+03 0.534E+02 -.117E+02 -.156E+03 -.816E+02 0.951E+01 0.169E+02 0.282E+02 0.220E+01 0.317E-01 -.173E-03 0.102E-01
-----------------------------------------------------------------------------------------------
-.175E+02 -.596E+02 -.186E+02 0.284E-13 0.000E+00 0.533E-14 0.175E+02 0.595E+02 0.186E+02 0.761E-01 0.901E-01 0.601E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78744 10.21941 10.72181 0.006477 -0.017821 -0.000939
6.86636 10.93103 9.37334 0.017107 0.035424 0.000482
7.49128 12.11329 9.47560 -0.013061 -0.026425 0.000082
5.00896 7.64051 11.24490 0.000642 -0.009189 0.003194
24.49285 10.13113 9.66900 0.002610 -0.020842 -0.022829
3.64572 11.94574 10.58571 -0.013124 0.009514 -0.001035
6.97514 10.34509 8.45099 -0.002459 -0.011665 0.001391
8.09047 12.52359 8.65769 0.005653 0.003909 0.002166
7.43764 12.71995 10.38485 -0.002863 0.004443 -0.004182
5.47019 6.64779 11.15618 -0.004489 -0.002202 0.001989
4.86350 7.87548 12.31169 0.002497 -0.013279 -0.000582
4.02914 7.63620 10.74340 -0.003065 -0.000183 0.005927
25.58478 9.87249 9.66978 -0.017609 0.003273 0.001262
24.32340 10.65635 8.70097 0.001766 -0.009740 0.012689
24.35860 10.82975 10.52484 0.001694 0.010868 0.012184
2.59135 11.87020 10.28637 0.004568 0.000435 0.005314
3.70057 12.40025 11.58783 -0.003833 0.007669 0.001222
4.17609 12.59100 9.86603 0.005101 0.004484 0.001127
5.88764 8.58212 10.61934 0.012804 0.013410 -0.012514
23.80699 8.96263 9.79276 0.012218 0.017657 -0.002588
4.18541 10.62212 10.59791 -0.012632 0.000260 -0.004361
-----------------------------------------------------------------------------------
total drift: 0.005232 -0.007919 -0.000550
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7526025819 eV
energy without entropy= -111.7330493774 energy(sigma->0) = -111.74608485
d Force = 0.7231233E-06[-0.716E-06, 0.216E-05] d Energy = 0.4588586E-05-0.387E-05
d Force = 0.3439876E-02[ 0.345E-02, 0.343E-02] d Ewald = 0.3439876E-02 0.112E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 256( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5188446E-04 (-0.8281388E-03)
number of electron 54.0000124 magnetization 1.7391597
augmentation part 2.3923832 magnetization 0.1826089
free energy = -0.111752655315E+03 energy without entropy= -0.111732893269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 256( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.7227052E-04 (-0.4209903E-04)
number of electron 54.0000124 magnetization 1.7394718
augmentation part 2.3904029 magnetization 0.1607291
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2512
0.2512
free energy = -0.111752583045E+03 energy without entropy= -0.111735890863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 256( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4983879E-05 (-0.1067726E-04)
number of electron 54.0000124 magnetization 1.7395245
augmentation part 2.3912081 magnetization 0.1677398
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1749
0.1749 0.1749
free energy = -0.111752578061E+03 energy without entropy= -0.111734666379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 256( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2318921E-04 (-0.1218650E-05)
number of electron 54.0000124 magnetization 1.7395772
augmentation part 2.3914824 magnetization 0.1710404
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4226
0.3498 0.3498 0.5681
free energy = -0.111752601250E+03 energy without entropy= -0.111734293231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 256( 5) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4331079E-05 (-0.5057162E-06)
number of electron 54.0000124 magnetization 1.7395772
augmentation part 2.3914824 magnetization 0.1710404
free energy = -0.111752605581E+03 energy without entropy= -0.111733835699E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3596 2 -59.1351 3 -59.4067 4 -60.0016 5 -59.2598
6 -60.1068 7 -42.5353 8 -42.5612 9 -42.5770 10 -42.2661
11 -42.3066 12 -42.2157 13 -42.1543 14 -41.4797 15 -41.4646
16 -42.3685 17 -42.3649 18 -42.3693 19 -81.0688 20 -79.6831
21 -81.1168
E-fermi : -4.5560 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 -25.9532 1.00000
2 -25.4875 1.00000
3 -24.4403 1.00000
4 -19.3918 1.00000
5 -17.5463 1.00000
6 -17.1650 1.00000
7 -15.7065 1.00000
8 -14.7457 1.00000
9 -13.3797 1.00000
10 -12.2648 1.00000
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17 -10.3981 1.00000
18 -10.3450 1.00000
19 -9.5346 1.00000
20 -9.0678 1.00000
21 -8.2305 1.00000
22 -7.8766 1.00000
23 -7.8323 1.00000
24 -7.3768 1.00000
25 -7.2700 1.00000
26 -6.4450 1.00000
27 -5.3815 1.00000
28 -4.6560 0.87033
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48 0.5629 -0.00000
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50 0.5948 -0.00000
51 0.6100 -0.00000
52 0.6467 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8612 1.00000
2 -25.3976 1.00000
3 -23.5472 1.00000
4 -19.3481 1.00000
5 -17.5171 1.00000
6 -17.1450 1.00000
7 -15.3809 1.00000
8 -14.6733 1.00000
9 -13.2797 1.00000
10 -12.2162 1.00000
11 -11.8801 1.00000
12 -11.3768 1.00000
13 -11.3388 1.00000
14 -11.1417 1.00000
15 -10.9145 1.00000
16 -10.3467 1.00000
17 -10.2500 1.00000
18 -10.0728 1.00000
19 -9.1042 1.00000
20 -8.8793 1.00000
21 -8.0444 1.00000
22 -7.7960 1.00000
23 -7.7418 1.00000
24 -7.3260 1.00000
25 -7.1754 1.00000
26 -4.9780 1.00551
27 -4.4539 0.12416
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29 -2.0451 -0.00000
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48 0.5904 -0.00000
49 0.6005 -0.00000
50 0.6323 -0.00000
51 0.6520 -0.00000
52 0.6929 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.540 38.439 -0.002 0.015 -0.003 -0.004 0.027 -0.006
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pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 -0.008 -0.009 -0.016 -0.015 -0.016
27.458 38.326 -0.012 -0.011 -0.012 -0.022 -0.021 -0.022
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total augmentation occupancy for first ion, spin component: 1
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0.648 -0.411 -1.628 0.132 0.212 0.544 -0.035 -0.088
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1033.52320 1838.02083 170.65697 190.19007 -317.20668 -363.05861
Hartree 1692.97002 2214.39065 1037.29295 101.74658 -259.26325 -255.91101
E(xc) -214.50879 -213.20574 -214.42802 0.66924 0.03451 -0.41930
Local -3293.02984 -4589.50979 -1802.51789 -285.81275 575.03022 610.74689
n-local -85.81749 -84.55010 -95.18364 -1.52249 -2.85944 -1.54508
augment 13.11675 12.12058 16.51669 0.21858 0.54645 0.36063
Kinetic 849.59980 819.02444 883.29436 -5.44192 3.67284 9.73984
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2022011 -2.7649835 -3.4244344 0.0472997 -0.0453450 -0.0866363
in kB -0.4275412 -0.3691662 -0.4572126 0.0063152 -0.0060542 -0.0115672
external PRESSURE = -0.4179733 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.102E+03 -.570E+02 -.823E+02 0.102E+03 0.576E+02 0.804E+02 -.634E+00 -.630E+00 0.189E+01 -.404E-02 -.317E-03 -.291E-02
-.534E+02 0.353E+02 0.726E+02 0.519E+02 -.370E+02 -.715E+02 0.154E+01 0.172E+01 -.105E+01 -.350E-02 -.462E-03 -.600E-02
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0.722E+02 0.169E+03 -.764E+02 -.765E+02 -.174E+03 0.793E+02 0.439E+01 0.497E+01 -.285E+01 -.359E-02 0.503E-03 -.224E-03
-.457E+02 -.115E+03 0.133E+02 0.466E+02 0.119E+03 -.137E+02 -.921E+00 -.428E+01 0.407E+00 -.117E-03 -.158E-02 0.189E-01
0.112E+03 -.164E+03 -.788E+01 -.115E+03 0.170E+03 0.777E+01 0.302E+01 -.645E+01 0.112E+00 -.624E-02 0.970E-03 -.525E-02
-.197E+02 0.302E+02 0.668E+02 0.203E+02 -.332E+02 -.715E+02 -.558E+00 0.299E+01 0.467E+01 -.896E-03 0.101E-03 -.202E-02
-.456E+02 -.353E+02 0.468E+02 0.487E+02 0.374E+02 -.511E+02 -.313E+01 -.213E+01 0.428E+01 0.154E-02 -.258E-03 -.254E-03
-.182E+02 -.511E+02 -.441E+02 0.180E+02 0.543E+02 0.488E+02 0.250E+00 -.317E+01 -.474E+01 0.195E-02 0.567E-03 0.120E-02
-.200E+02 0.782E+02 -.326E+01 0.224E+02 -.834E+02 0.280E+01 -.238E+01 0.518E+01 0.460E+00 0.611E-03 -.459E-03 0.145E-02
0.149E+02 0.128E+02 -.751E+02 -.157E+02 -.116E+02 0.806E+02 0.769E+00 -.113E+01 -.545E+01 -.201E-02 0.411E-03 0.556E-03
0.659E+02 0.302E+02 0.204E+02 -.710E+02 -.302E+02 -.230E+02 0.505E+01 0.302E-01 0.256E+01 -.153E-03 -.801E-03 -.543E-03
-.599E+02 0.429E+01 0.137E+01 0.648E+02 -.547E+01 -.137E+01 -.494E+01 0.118E+01 -.717E-02 0.497E-03 -.662E-03 0.580E-03
0.821E+01 -.372E+02 0.534E+02 -.905E+01 0.397E+02 -.580E+02 0.835E+00 -.248E+01 0.463E+01 0.114E-02 0.433E-03 0.132E-02
0.650E+01 -.466E+02 -.450E+02 -.717E+01 0.499E+02 0.492E+02 0.667E+00 -.331E+01 -.412E+01 -.615E-03 -.875E-03 0.594E-03
0.759E+02 -.152E+02 0.170E+02 -.814E+02 0.148E+02 -.186E+02 0.548E+01 0.372E+00 0.156E+01 -.120E-02 -.436E-03 -.323E-03
0.132E+02 -.475E+02 -.618E+02 -.129E+02 0.499E+02 0.669E+02 -.237E+00 -.234E+01 -.510E+01 -.989E-03 0.591E-03 -.785E-03
-.849E+01 -.612E+02 0.409E+02 0.111E+02 0.645E+02 -.446E+02 -.265E+01 -.331E+01 0.367E+01 -.216E-02 -.482E-04 -.155E-02
-.158E+03 0.122E+03 0.503E+02 0.184E+03 -.130E+03 -.695E+02 -.262E+02 0.820E+01 0.192E+02 -.193E-01 -.130E-01 0.864E-02
0.121E+03 0.169E+03 -.169E+02 -.142E+03 -.206E+03 0.208E+02 0.210E+02 0.366E+02 -.389E+01 -.165E-02 -.147E-01 -.366E-02
0.139E+03 0.534E+02 -.117E+02 -.156E+03 -.816E+02 0.955E+01 0.169E+02 0.282E+02 0.219E+01 -.957E-02 -.129E-02 -.151E-01
-----------------------------------------------------------------------------------------------
-.174E+02 -.595E+02 -.184E+02 -.568E-13 -.711E-13 0.888E-14 0.175E+02 0.596E+02 0.185E+02 -.411E-01 -.294E-01 -.657E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78758 10.21928 10.72184 0.009087 -0.007826 0.006626
6.86674 10.93117 9.37338 0.004262 0.016472 0.001649
7.49096 12.11341 9.47554 -0.002847 -0.012436 -0.009982
5.00898 7.64019 11.24491 0.001703 0.003930 -0.010245
24.49261 10.13080 9.66829 -0.003516 0.006222 -0.007506
3.64585 11.94581 10.58594 -0.000971 0.013583 0.001448
6.97540 10.34464 8.45140 -0.000164 -0.008726 0.000750
8.09012 12.52409 8.65755 0.002951 0.000954 0.005781
7.43696 12.72039 10.38435 -0.004054 0.006175 0.001117
5.46944 6.64748 11.15513 0.000074 -0.007570 0.000522
4.86455 7.87467 12.31166 0.002428 -0.011084 0.006780
4.02868 7.63682 10.74409 0.001074 0.000596 0.006927
25.58414 9.87269 9.66997 -0.001534 -0.002439 0.001688
24.32312 10.65605 8.70087 -0.000234 -0.002844 0.000548
24.35881 10.82945 10.52481 0.003944 0.007347 0.005113
2.59186 11.87061 10.28608 -0.002032 -0.000399 0.003084
3.70035 12.40013 11.58831 -0.003960 0.006241 -0.002253
4.17693 12.59121 9.86665 0.002016 0.002046 0.004219
5.88798 8.58215 10.61908 0.003694 -0.001563 -0.009433
23.80704 8.96292 9.79297 -0.000328 -0.007984 -0.000140
4.18541 10.62215 10.59817 -0.011591 -0.000694 -0.006692
-----------------------------------------------------------------------------------
total drift: 0.004198 -0.008689 0.002275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7526055811 eV
energy without entropy= -111.7338356990 energy(sigma->0) = -111.74634895
d Force = 0.6919163E-04[ 0.373E-04, 0.101E-03] d Energy = 0.2999177E-05 0.662E-04
d Force =-0.6296430E-01[-0.628E-01,-0.632E-01] d Ewald =-0.6296437E-01 0.702E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000003 1 .order -0.000069 -0.000101 -0.000037
(g-gl).g = 0.272E-03 g.g = 0.326E-03 gl.gl = 0.369E-03
g(Force) = 0.326E-03 g(Stress)= 0.000E+00 ortho =-0.149E-04
gamma = 0.73570
trial = 0.32058
opt step = 0.50779 (harmonic = 0.50779) maximal distance =0.00166535
next E = -111.752683 (d E = -0.00008)
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.0 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.704 0.904 0.275 1.883
2 0.699 1.451 0.023 2.174
3 0.701 1.459 0.028 2.188
4 0.667 1.449 0.039 2.156
5 0.673 1.465 0.047 2.184
6 0.667 1.450 0.040 2.156
7 0.161 0.002 0.000 0.164
8 0.164 0.002 0.000 0.166
9 0.164 0.002 0.000 0.167
10 0.167 0.002 0.000 0.169
11 0.166 0.002 0.000 0.168
12 0.166 0.002 0.000 0.168
13 0.157 0.002 0.000 0.159
14 0.164 0.002 0.000 0.166
15 0.164 0.002 0.000 0.166
16 0.167 0.002 0.000 0.169
17 0.166 0.002 0.000 0.168
18 0.166 0.002 0.000 0.168
19 1.243 2.922 0.012 4.177
20 1.286 2.749 0.014 4.049
21 1.245 2.917 0.012 4.173
--------------------------------------------------
tot 9.86 16.79 0.49 27.14
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.057 0.136 0.014 0.206
2 0.011 0.030 0.000 0.041
3 -0.000 0.001 0.000 0.002
4 -0.000 -0.001 0.000 -0.001
5 -0.004 -0.001 0.006 0.001
6 -0.000 -0.001 0.000 -0.001
7 0.002 0.000 0.000 0.002
8 -0.000 0.000 0.000 -0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
11 0.000 -0.000 -0.000 0.000
12 0.000 0.000 0.000 0.000
13 0.019 -0.000 0.000 0.019
14 0.004 0.000 0.000 0.004
15 0.004 0.000 0.000 0.004
16 0.000 0.000 0.000 0.000
17 0.000 -0.000 -0.000 0.000
18 0.000 0.000 0.000 0.000
19 0.003 0.045 0.000 0.048
20 0.010 0.483 -0.000 0.493
21 0.004 0.053 0.000 0.057
--------------------------------------------------
tot 0.11 0.75 0.02 0.88
total amount of memory used by VASP MPI-rank0 620652. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1708. kBytes
fftplans : 103494. kBytes
grid : 394665. kBytes
one-center: 129. kBytes
wavefun : 90656. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 28346.186
User time (sec): 21942.170
System time (sec): 6404.017
Elapsed time (sec): 28453.086
Maximum memory used (kb): 1482972.
Average memory used (kb): N/A
Minor page faults: 22991653
Major page faults: 0
Voluntary context switches: 917142