vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.01.15 13:07:44
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 = 3685.47305666 -3677.43109120
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 = -668.85542947
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 = 3778.91189162 -3770.82684377
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 = -5108.36656605
-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 = 3805.87763313 -3797.66035617
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 = -5107.63624895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.64179653
PAW double counting = 3798.87232420 -3790.65010304
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 = 3796.55225034 -3788.28188415
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 = -5109.98159677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.55539540
PAW double counting = 3812.81640247 -3804.52963518
entropy T*S EENTRO = -0.05137085
eigenvalues EBANDS = -658.80996788
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.34920085 eV
energy without entropy = -103.29783000 energy(sigma->0) = -103.33207724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2540043E+00 (-0.6680780E-03)
number of electron 53.9999968 magnetization 11.0219055
augmentation part 2.2691681 magnetization 9.4746447
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 = -5109.99649797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.81202418
PAW double counting = 3813.27993861 -3804.99338146
entropy T*S EENTRO = -0.05267506
eigenvalues EBANDS = -658.79617681
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) :-0.2481472E+00 (-0.4689613E-02)
number of electron 53.9999970 magnetization 9.7316712
augmentation part 2.2554227 magnetization 7.9153599
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 = -5109.15872527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.53435792
PAW double counting = 3798.72466188 -3790.42457460
entropy T*S EENTRO = -0.04065315
eigenvalues EBANDS = -659.62998247
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.34334373 eV
energy without entropy = -103.30269058 energy(sigma->0) = -103.32979268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1140809E+01 (-0.2934381E-01)
number of electron 53.9999967 magnetization 9.1250218
augmentation part 2.2713303 magnetization 7.7595633
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 = -5110.52360951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.53576128
PAW double counting = 3776.61405101 -3768.30044898
entropy T*S EENTRO = -0.06668406
eigenvalues EBANDS = -658.39479448
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.48415279 eV
energy without entropy = -104.41746873 energy(sigma->0) = -104.46192477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5257301E+00 (-0.5959046E-02)
number of electron 53.9999969 magnetization 7.9762433
augmentation part 2.2506481 magnetization 6.2005731
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 = -5110.34317335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.01403707
PAW double counting = 3774.45453615 -3766.13305315
entropy T*S EENTRO = -0.04216612
eigenvalues EBANDS = -658.61163547
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.00988291 eV
energy without entropy = -104.96771679 energy(sigma->0) = -104.99582754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8663318E+00 (-0.7736141E-02)
number of electron 53.9999967 magnetization 6.6951001
augmentation part 2.2690226 magnetization 5.2430906
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 = -5111.53419879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.18935183
PAW double counting = 3768.71962611 -3760.38930365
entropy T*S EENTRO = -0.06133758
eigenvalues EBANDS = -657.45192459
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.87621472 eV
energy without entropy = -105.81487714 energy(sigma->0) = -105.85576886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3952313E+00 (-0.7938771E-02)
number of electron 53.9999969 magnetization 5.7309303
augmentation part 2.2483945 magnetization 3.9518985
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 = -5112.22123760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.80212256
PAW double counting = 3769.80112502 -3761.47565532
entropy T*S EENTRO = -0.04717153
eigenvalues EBANDS = -656.78220111
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.27144604 eV
energy without entropy = -106.22427450 energy(sigma->0) = -106.25572219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6370944E+00 (-0.5760386E-02)
number of electron 53.9999969 magnetization 4.7253533
augmentation part 2.2500435 magnetization 3.0456754
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 0.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5112.84111731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.19720870
PAW double counting = 3767.17557787 -3758.86066078
entropy T*S EENTRO = -0.05623862
eigenvalues EBANDS = -656.17488223
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.90854041 eV
energy without entropy = -106.85230179 energy(sigma->0) = -106.88979421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5948288E+00 (-0.2950857E-02)
number of electron 53.9999968 magnetization 4.1232896
augmentation part 2.2589604 magnetization 2.6290236
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 = -5112.39249851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.58600087
PAW double counting = 3762.55458199 -3754.24585064
entropy T*S EENTRO = -0.06472805
eigenvalues EBANDS = -656.59244679
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.50336918 eV
energy without entropy = -107.43864113 energy(sigma->0) = -107.48179316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1625642E+00 (-0.1062505E-02)
number of electron 53.9999969 magnetization 3.5713850
augmentation part 2.2511227 magnetization 1.8929847
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 = -5111.56731823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.38482321
PAW double counting = 3765.99601464 -3757.68617390
entropy T*S EENTRO = -0.05429679
eigenvalues EBANDS = -657.39055427
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.66593339 eV
energy without entropy = -107.61163659 energy(sigma->0) = -107.64783446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1089248E+00 (-0.7204530E-03)
number of electron 53.9999969 magnetization 2.9508621
augmentation part 2.2530464 magnetization 1.2851884
Broyden mixing:
rms(total) = 0.35312E-01 rms(broyden)= 0.32439E-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 = -5110.88220307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.26304190
PAW double counting = 3768.17325185 -3759.86733096
entropy T*S EENTRO = -0.05759748
eigenvalues EBANDS = -658.05559236
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.77485818 eV
energy without entropy = -107.71726070 energy(sigma->0) = -107.75565902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1492623E+00 (-0.2187622E-02)
number of electron 53.9999969 magnetization 2.5707103
augmentation part 2.2503140 magnetization 0.8813927
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 = -5110.01169310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.10472433
PAW double counting = 3769.88876985 -3761.58407190
entropy T*S EENTRO = -0.05552698
eigenvalues EBANDS = -658.91789467
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.92412051 eV
energy without entropy = -107.86859352 energy(sigma->0) = -107.90561151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9695482E-01 (-0.1599862E-03)
number of electron 53.9999969 magnetization 2.3811666
augmentation part 2.2505413 magnetization 0.7013436
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 = -5109.61216128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.00378978
PAW double counting = 3770.27663076 -3761.97043621
entropy T*S EENTRO = -0.05587216
eigenvalues EBANDS = -659.31459818
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.02107533 eV
energy without entropy = -107.96520317 energy(sigma->0) = -108.00245127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7227393E-02 (-0.1531467E-03)
number of electron 53.9999969 magnetization 2.1595804
augmentation part 2.2507013 magnetization 0.4755397
Broyden mixing:
rms(total) = 0.33967E-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 = -5109.53724141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.99179436
PAW double counting = 3768.91397534 -3760.60539103
entropy T*S EENTRO = -0.05635475
eigenvalues EBANDS = -659.38665718
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.02830272 eV
energy without entropy = -107.97194797 energy(sigma->0) = -108.00951780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.3077442E-01 (-0.5247292E-03)
number of electron 53.9999969 magnetization 2.0798596
augmentation part 2.2521468 magnetization 0.4174181
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 = 175.96203514
PAW double counting = 3767.37739638 -3759.06713910
entropy T*S EENTRO = -0.05812617
eigenvalues EBANDS = -659.47437856
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.05907714 eV
energy without entropy = -108.00095096 energy(sigma->0) = -108.03970175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1809947E-01 (-0.6240684E-04)
number of electron 53.9999969 magnetization 2.0190991
augmentation part 2.2536339 magnetization 0.3859416
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 = -5109.48413415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.95153475
PAW double counting = 3768.32503723 -3760.01522347
entropy T*S EENTRO = -0.05999026
eigenvalues EBANDS = -659.44597265
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.07717661 eV
energy without entropy = -108.01718635 energy(sigma->0) = -108.05717986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7781762E-02 (-0.2050777E-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 = 3770.08564634 -3761.77646382
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) :-0.4365887E-02 (-0.1603793E-04)
number of electron 53.9999969 magnetization 1.9320220
augmentation part 2.2533241 magnetization 0.2966758
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 = -5109.52253062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.94242001
PAW double counting = 3770.14418704 -3761.83503507
entropy T*S EENTRO = -0.05996778
eigenvalues EBANDS = -659.40996980
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.08932426 eV
energy without entropy = -108.02935648 energy(sigma->0) = -108.06933500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5783802E-02 (-0.5872281E-05)
number of electron 53.9999969 magnetization 1.9060926
augmentation part 2.2532063 magnetization 0.2690354
Broyden mixing:
rms(total) = 0.55323E-02 rms(broyden)= 0.53873E-02
rms(prec ) = 0.56378E-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 = -5109.50383175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.93667013
PAW double counting = 3769.79323248 -3761.48396312
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 = -108.03522673 energy(sigma->0) = -108.07514762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8280982E-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 = 3769.25623780 -3760.94701318
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 = -108.04418127 energy(sigma->0) = -108.08365312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6646732E-02 (-0.1983435E-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 = 175.92178974
PAW double counting = 3768.97857709 -3760.66947593
entropy T*S EENTRO = -0.05916068
eigenvalues EBANDS = -659.45124835
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.11003577 eV
energy without entropy = -108.05087509 energy(sigma->0) = -108.09031555
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = -5109.48508949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91724526
PAW double counting = 3769.11208630 -3760.80310000
entropy T*S EENTRO = -0.05920363
eigenvalues EBANDS = -659.44821368
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.11470328 eV
energy without entropy = -108.05549965 energy(sigma->0) = -108.09496874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3052818E-02 (-0.1064823E-05)
number of electron 53.9999969 magnetization 1.8792867
augmentation part 2.2527729 magnetization 0.2332951
Broyden mixing:
rms(total) = 0.73427E-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 = -5109.48758336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91437352
PAW double counting = 3769.24156703 -3760.93264719
entropy T*S EENTRO = -0.05928470
eigenvalues EBANDS = -659.44575336
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) :-0.1230089E-02 (-0.5869730E-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 = -5109.48323712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91309283
PAW double counting = 3769.25604942 -3760.94715573
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) :-0.6109739E-03 (-0.4231925E-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 = -5109.47408190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91221477
PAW double counting = 3769.21965511 -3760.91070661
entropy T*S EENTRO = -0.05944301
eigenvalues EBANDS = -659.45880748
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) :-0.3559774E-03 (-0.3450403E-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 = 3769.20017848 -3760.89115206
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) :-0.1124910E-03 (-0.1302610E-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 = 3769.20015365 -3760.89111440
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) :-0.3317226E-04 (-0.3773607E-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 = 3769.19958158 -3760.89054903
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) :-0.4779841E-04 (-0.5089536E-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)= 0.26169E-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 0.6540 0.6540 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 = 3769.20568911 -3760.89666138
entropy T*S EENTRO = -0.05934139
eigenvalues EBANDS = -659.46653609
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) :-0.1089458E-04 (-0.1578726E-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 = -5109.46636612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91151838
PAW double counting = 3769.21009939 -3760.90107263
entropy T*S EENTRO = -0.05934224
eigenvalues EBANDS = -659.46656623
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) :-0.3925034E-05 (-0.5898877E-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 = 3769.20787562 -3760.89884816
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) = -108.10038107
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 0.714E-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 -.379E-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 0.470E-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 = -108.1201614201 eV
energy without entropy= -108.0608203834 energy(sigma->0) = -108.10038107
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = -0.104536007391E+03 energy without entropy= -0.104549956992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2802093E+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 = -0.104816216740E+03 energy without entropy= -0.104708627341E+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 = -0.104414268920E+03 energy without entropy= -0.104428859183E+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 = -0.103379739056E+03 energy without entropy= -0.103318505256E+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 = -0.104923380398E+03 energy without entropy= -0.104910985380E+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 = -0.105040989942E+03 energy without entropy= -0.105064716870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1989608E-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 = -0.105039000334E+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 = -0.105005935416E+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 = -0.105103551054E+03 energy without entropy= -0.105037857766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6567887E-01 (-0.2422163E-02)
number of electron 53.9999945 magnetization 1.7002255
augmentation part 2.4605599 magnetization 0.0458144
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 = -0.105169229920E+03 energy without entropy= -0.105115109595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1791691E-01 (-0.5130317E-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 = -0.105187146826E+03 energy without entropy= -0.105128557427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3177332E-02 (-0.1449561E-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 = -0.105183969495E+03 energy without entropy= -0.105124366719E+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 = -0.105195852963E+03 energy without entropy= -0.105141054899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3200224E-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= -0.105142447090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1430748E-02 (-0.4372979E-03)
number of electron 53.9999945 magnetization 1.7068923
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 = -0.105200483935E+03 energy without entropy= -0.105140104902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6114997E-02 (-0.2921956E-03)
number of electron 53.9999945 magnetization 1.7073756
augmentation part 2.4645261 magnetization 0.0777696
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 = -0.105206598931E+03 energy without entropy= -0.105144176154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2958350E-02 (-0.3269192E-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 = -0.105209557282E+03 energy without entropy= -0.105147232014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.4939002E-03 (-0.1230283E-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 = -0.105210051182E+03 energy without entropy= -0.105147654730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1707381E-03 (-0.6561150E-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 = -0.105210221920E+03 energy without entropy= -0.105147746211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3784178E-02 (-0.1553310E-03)
number of electron 53.9999944 magnetization 1.7146980
augmentation part 2.4652244 magnetization 0.0915787
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 = -0.105214006098E+03 energy without entropy= -0.105150540231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4343646E-02 (-0.1141542E-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 = -0.105218349743E+03 energy without entropy= -0.105153913272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5694888E-02 (-0.3938641E-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 = -0.105224044632E+03 energy without entropy= -0.105159050127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3607945E-02 (-0.1266230E-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 = -0.105227652577E+03 energy without entropy= -0.105163338258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2381004E-02 (-0.1553176E-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 2.1617 2.1617 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 = -0.105230033581E+03 energy without entropy= -0.105165850488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1276000E-02 (-0.4020379E-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 = -0.105231309581E+03 energy without entropy= -0.105167029795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1263575E-02 (-0.4423071E-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 1.8236 1.8236 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 = -0.105232573156E+03 energy without entropy= -0.105168604343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7488552E-03 (-0.1727422E-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 = -0.105233322011E+03 energy without entropy= -0.105169393161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 31) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5181386E-03 (-0.1090478E-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 1.4759
1.4759 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) :-0.3143568E-03 (-0.5736808E-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) :-0.1614271E-03 (-0.2204927E-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 0.8242 0.8242 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) :-0.2396863E-03 (-0.1341967E-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= -0.105170532156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 35) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1338777E-03 (-0.6971600E-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 = -0.105234689498E+03 energy without entropy= -0.105170676650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1063708E-03 (-0.4254063E-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 = -0.105234795868E+03 energy without entropy= -0.105170794486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 37) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6357028E-04 (-0.2492763E-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 = -0.105234859439E+03 energy without entropy= -0.105170847328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 38) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5481918E-04 (-0.2252937E-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= -0.105170908457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 39) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3817825E-04 (-0.1770377E-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
1.8577 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) :-0.1853898E-04 (-0.1185025E-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) :-0.1528031E-04 (-0.6400896E-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) :-0.9603650E-05 (-0.2772463E-08)
number of electron 53.9999944 magnetization 1.7572157
augmentation part 2.4666804 magnetization 0.1544560
free energy = -0.105234995859E+03 energy without entropy= -0.105170986512E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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
-0.025 -0.006 0.002 -0.045 -0.009 -0.004 0.007 -0.000
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 0.345E-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 -.925E-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 -.123E-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 -.204E-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 -.886E-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 0.284E-13 0.227E-12 0.000E+00 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 = -105.2349958591 eV
energy without entropy= -105.1709865121 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 = -0.108942074223E+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 = -0.109152404346E+03 energy without entropy= -0.109088041442E+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) : 0.1919820E-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 = -0.109213989707E+03 energy without entropy= -0.109234852901E+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= -0.109220897932E+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 = -0.109131713481E+03 energy without entropy= -0.109081043440E+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 = -0.109116422642E+03 energy without entropy= -0.109147321894E+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 = -0.109169816610E+03 energy without entropy= -0.109195021400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6736884E-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) : 0.7042712E-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 = -0.109169510782E+03 energy without entropy= -0.109198176588E+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 = -0.109161313082E+03 energy without entropy= -0.109191562491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4963027E-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 = -0.109166276109E+03 energy without entropy= -0.109195759972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4247662E-02 (-0.4242974E-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= -0.109185063669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7123342E-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 = -0.109177647113E+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= -0.109186050221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4600806E-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 = -0.109188893097E+03 energy without entropy= -0.109192890448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2804998E-02 (-0.6501291E-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 = -0.109191698095E+03 energy without entropy= -0.109194798082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2002838E-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= -0.109198129698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1796295E-02 (-0.4868473E-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= -0.109201170647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1100442E-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) :-0.6518492E-03 (-0.4270656E-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 = -0.109197249519E+03 energy without entropy= -0.109202501688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.6311519E-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= -0.109203157289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1660427E-03 (-0.1149105E-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) : 0.3251844E-04 (-0.5205005E-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 = -0.109198014196E+03 energy without entropy= -0.109203167641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 25) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3774733E-03 (-0.2213539E-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= -0.109203436667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 26) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1102448E-04 (-0.3408755E-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) :-0.1702715E-03 (-0.2766934E-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 = -0.109198572965E+03 energy without entropy= -0.109203790027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.6345666E-03 (-0.1132143E-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= -0.109203129377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 29) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) : 0.6615753E-03 (-0.1832234E-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 = -0.109197276823E+03 energy without entropy= -0.109202399669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 30) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.9182780E-03 (-0.5278124E-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 = -0.109198195101E+03 energy without entropy= -0.109203297312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 31) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.6404014E-03 (-0.6556076E-05)
number of electron 53.9999951 magnetization 1.8732769
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) :-0.2407387E-03 (-0.3146762E-05)
number of electron 53.9999951 magnetization 1.8707646
augmentation part 2.3289630 magnetization 0.2008163
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7623
16.0247 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 = -0.109199076241E+03 energy without entropy= -0.109204083420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 33) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9406637E-03 (-0.1557765E-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 4.6924 4.6924 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 = -0.109198135577E+03 energy without entropy= -0.109202802711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 34) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9745628E-03 (-0.1074146E-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
13.6061 6.4799 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 = -0.109199110140E+03 energy without entropy= -0.109203731733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 35) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9804108E-04 (-0.7501146E-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
14.3307 7.1546 3.9349 2.2997 2.9056 2.1711 1.8687 1.8687 1.4808 1.4808
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 = -0.109199208181E+03 energy without entropy= -0.109203797040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 36) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3960949E-05 (-0.3041259E-06)
number of electron 53.9999951 magnetization 1.8707838
augmentation part 2.3291712 magnetization 0.2041972
free energy = -0.109199212142E+03 energy without entropy= -0.109203741273E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 1127.38469 222.62884 -373.61945 -160.99469
E(xc) -213.48580 -212.70956 -214.10926 0.59780 -0.19286 0.04139
Local -3400.80785 -4729.67799 -1968.92186 -563.34819 844.78810 332.60030
n-local -84.35044 -84.77319 -90.96374 0.37154 -3.63573 0.74807
augment 12.13389 12.29399 15.27946 -0.15629 0.88014 -0.61977
Kinetic 841.28609 832.27410 874.57301 -9.57098 8.80730 -9.51883
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0575479 0.2815141 -5.5396783 -0.2135379 1.1932013 -2.3280411
in kB -0.2747130 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 0.449E-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 -.267E-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 0.974E-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 0.853E-13 0.995E-13 -.142E-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 -0.491404 0.476868 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 0.133637 -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 0.249835 -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 = -109.1992121422 eV
energy without entropy= -109.2037412732 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 = -0.107806253461E+03 energy without entropy= -0.107823958017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.9167792E-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 = -0.107714575538E+03 energy without entropy= -0.107674556823E+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 = -0.106697946366E+03 energy without entropy= -0.106711026538E+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 = -0.106419255953E+03 energy without entropy= -0.106356444008E+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 = -0.107274948872E+03 energy without entropy= -0.107281576235E+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 = -0.107182386219E+03 energy without entropy= -0.107163285330E+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 2.4352167 magnetization -0.2957426
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 = -0.107461393855E+03 energy without entropy= -0.107484289763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3902932E+00 (-0.2264237E-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 = -0.107851687019E+03 energy without entropy= -0.107819990562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1258364E+00 (-0.1767154E-01)
number of electron 53.9999959 magnetization 1.4880987
augmentation part 2.5146063 magnetization 0.6945108
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 = -0.107977523388E+03 energy without entropy= -0.107929946072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2281442E+00 (-0.1129791E-01)
number of electron 53.9999960 magnetization 1.4510628
augmentation part 2.5088367 magnetization 0.5865864
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 = -0.108205667582E+03 energy without entropy= -0.108166959102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4766933E-01 (-0.4676025E-02)
number of electron 53.9999961 magnetization 1.4560082
augmentation part 2.4943031 magnetization 0.3542284
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
2.4266 1.0125 1.0125 0.6878 0.6878 0.8959 0.7651 0.7651 0.2209 0.5496
free energy = -0.108157998252E+03 energy without entropy= -0.108116709002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7639770E-01 (-0.3044410E-02)
number of electron 53.9999962 magnetization 1.4592890
augmentation part 2.4637419 magnetization -0.1017091
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 = -0.108234395949E+03 energy without entropy= -0.108173463549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.1287750E-01 (-0.4203119E-03)
number of electron 53.9999962 magnetization 1.4594625
augmentation part 2.4616902 magnetization -0.1306246
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 = -0.108221518447E+03 energy without entropy= -0.108159225070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1819260E-01 (-0.3506793E-04)
number of electron 53.9999962 magnetization 1.4572763
augmentation part 2.4622775 magnetization -0.1245545
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8107
2.3745 1.0849 1.0849 0.6905 0.6905 0.9289 0.7912 0.7912 0.2209 0.5146
0.5146 0.4260 0.4260
free energy = -0.108203325850E+03 energy without entropy= -0.108140690238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3546779E-02 (-0.5899203E-04)
number of electron 53.9999962 magnetization 1.4654888
augmentation part 2.4584195 magnetization -0.1763946
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 = -0.108199779072E+03 energy without entropy= -0.108139942414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2275404E-01 (-0.8503248E-03)
number of electron 53.9999962 magnetization 1.4673443
augmentation part 2.4610616 magnetization -0.1266255
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8738
2.3709 1.3691 1.3691 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 = -0.108222533108E+03 energy without entropy= -0.108158523588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3286400E-03 (-0.2008225E-03)
number of electron 53.9999962 magnetization 1.4654998
augmentation part 2.4634474 magnetization -0.0840819
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 = -0.108222861748E+03 energy without entropy= -0.108156805575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4887664E-02 (-0.7363299E-03)
number of electron 53.9999962 magnetization 1.4644393
augmentation part 2.4685786 magnetization -0.0203712
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 = -0.108227749413E+03 energy without entropy= -0.108160608025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1101162E-03 (-0.8173471E-04)
number of electron 53.9999962 magnetization 1.4646615
augmentation part 2.4685201 magnetization -0.0242614
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8714
2.4431 1.4256 1.4256 0.7437 0.7437 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 = -0.108227859529E+03 energy without entropy= -0.108161347865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3689871E-02 (-0.9793600E-04)
number of electron 53.9999962 magnetization 1.4682206
augmentation part 2.4679848 magnetization -0.0293912
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9605
2.4412 1.7895 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 = -0.108231549400E+03 energy without entropy= -0.108164738271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2814468E-01 (-0.1156809E-02)
number of electron 53.9999962 magnetization 1.4766384
augmentation part 2.4662153 magnetization -0.0470860
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
3.4704 2.4454 1.6252 1.6252 0.9697 1.2323 1.2323 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 = -0.108259694082E+03 energy without entropy= -0.108192615509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2388229E-01 (-0.1709753E-02)
number of electron 53.9999962 magnetization 1.4896011
augmentation part 2.4634768 magnetization -0.0719645
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0881
4.5471 2.4028 1.6560 1.6560 0.9664 1.2077 1.2077 0.6954 0.6954 0.7900
0.7900 0.8411 0.8411 0.8642 0.2209 0.6603 0.6603 0.5588 0.5588 0.5402
0.4907
free energy = -0.108283576372E+03 energy without entropy= -0.108219318526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 23) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1795426E-01 (-0.1614392E-02)
number of electron 53.9999962 magnetization 1.5198605
augmentation part 2.4621387 magnetization -0.0662087
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
5.8440 2.3778 1.7226 1.7226 0.9650 1.2193 1.2193 1.2832 1.2832 0.6955
0.6955 0.2209 0.8895 0.7937 0.7937 0.7709 0.7709 0.6275 0.6275 0.5564
0.5564 0.5143
free energy = -0.108301530632E+03 energy without entropy= -0.108243364973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4943915E-01 (-0.3579182E-02)
number of electron 53.9999961 magnetization 1.5795719
augmentation part 2.4645537 magnetization 0.0121653
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
7.4550 2.5055 1.7488 1.7488 0.9647 1.5914 1.5914 1.3237 1.3237 0.6954
0.6954 0.8495 0.8495 0.2209 0.7869 0.7869 0.7057 0.7057 0.7789 0.5824
0.5824 0.5733 0.5089
free energy = -0.108350969782E+03 energy without entropy= -0.108305026058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 25) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4049333E-01 (-0.1549917E-01)
number of electron 53.9999961 magnetization 1.5965276
augmentation part 2.4556248 magnetization -0.1066575
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
7.3961 2.5659 1.7476 1.7476 1.9180 1.9180 0.9647 1.2502 1.2502 0.6954
0.6954 0.8677 0.8677 0.2209 0.8241 0.8241 0.6993 0.6993 0.7708 0.5891
0.5891 0.5782 0.5239 0.5091
free energy = -0.108391463117E+03 energy without entropy= -0.108385886460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3973269E-01 (-0.2205191E-02)
number of electron 53.9999961 magnetization 1.6462064
augmentation part 2.4650388 magnetization 0.0719956
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
7.9486 2.7278 1.7434 1.7434 1.9653 1.9653 0.9647 1.2613 1.2613 0.6954
0.6954 1.0108 1.0108 0.8683 0.8683 0.2209 0.7335 0.7335 0.6616 0.6616
0.6546 0.5734 0.5734 0.5118 0.4024
free energy = -0.108431195810E+03 energy without entropy= -0.108416018239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 27) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1014673E-01 (-0.8464310E-02)
number of electron 53.9999961 magnetization 1.6388393
augmentation part 2.4520864 magnetization -0.1358070
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
7.5837 2.7060 1.7430 1.7430 1.9080 1.9080 0.9647 0.6954 0.6954 1.2678
1.2678 1.1261 1.1261 0.2209 0.8627 0.8627 0.7997 0.7997 0.6810 0.6810
0.6020 0.6020 0.5709 0.5709 0.5090 0.3309
free energy = -0.108421049077E+03 energy without entropy= -0.108443147042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3166067E-01 (-0.3199224E-02)
number of electron 53.9999961 magnetization 1.6503417
augmentation part 2.4621181 magnetization 0.0137492
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
7.4678 2.9868 1.7422 1.7422 1.9574 1.9574 0.9647 1.4740 1.4740 1.1895
1.1895 0.6954 0.6954 0.8411 0.8411 0.2209 0.7102 0.7102 0.7632 0.7632
0.6280 0.6280 0.5947 0.5947 0.5402 0.5082 0.3131
free energy = -0.108452709745E+03 energy without entropy= -0.108452393905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 29) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1607914E-01 (-0.3016947E-03)
number of electron 53.9999961 magnetization 1.6583917
augmentation part 2.4657501 magnetization 0.0728512
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
7.4274 2.9156 1.7420 1.7420 2.1663 2.1663 1.9378 0.9647 1.2401 1.2401
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 = -0.108468788881E+03 energy without entropy= -0.108462249223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 30) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9271868E-02 (-0.4905649E-04)
number of electron 53.9999960 magnetization 1.6709866
augmentation part 2.4665051 magnetization 0.0982789
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
7.4154 3.4950 1.7422 1.7422 2.0991 2.0991 2.2040 0.9647 1.2494 1.2494
0.6954 0.6954 1.2004 0.2209 0.8443 0.8443 0.8340 0.8340 0.7989 0.7989
0.7252 0.7252 0.5926 0.5926 0.6138 0.6138 0.5588 0.5062 0.3178
free energy = -0.108478060749E+03 energy without entropy= -0.108470044948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 31) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5005543E-02 (-0.2543022E-04)
number of electron 53.9999960 magnetization 1.6858809
augmentation part 2.4667151 magnetization 0.1170206
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
7.4524 3.4744 1.7422 1.7422 2.1838 2.1838 2.2773 0.9647 1.2541 1.2541
0.6954 0.6954 1.1482 1.0428 1.0428 1.0524 0.8559 0.8559 0.2209 0.7358
0.7358 0.6676 0.6676 0.5977 0.5977 0.5916 0.5916 0.5667 0.5052 0.3187
free energy = -0.108483066292E+03 energy without entropy= -0.108474594303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 32) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7055772E-02 (-0.2253472E-03)
number of electron 53.9999961 magnetization 1.6994278
augmentation part 2.4638718 magnetization 0.0913458
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
7.4609 3.9822 2.5663 1.7422 1.7422 2.1333 2.1333 0.9647 1.4277 1.4277
1.2313 1.2313 0.6954 0.6954 0.9864 0.9864 0.8547 0.8547 0.2209 0.7477
0.7477 0.7043 0.7043 0.6523 0.6523 0.5783 0.5783 0.5513 0.5513 0.5073
0.3188
free energy = -0.108490122064E+03 energy without entropy= -0.108486237864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 33) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5587143E-02 (-0.5239484E-04)
number of electron 53.9999961 magnetization 1.7054564
augmentation part 2.4629713 magnetization 0.0847202
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
7.4470 4.4626 2.7840 1.7421 1.7421 2.1848 2.1848 0.9647 1.5139 1.5139
1.2507 1.2507 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 0.6226 0.5737 0.5737 0.5618 0.5618
0.5083 0.3187
free energy = -0.108495709207E+03 energy without entropy= -0.108493352538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 34) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3688690E-02 (-0.4085210E-04)
number of electron 53.9999961 magnetization 1.7117579
augmentation part 2.4637657 magnetization 0.0999115
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
7.4366 5.0755 2.8324 1.7421 1.7421 2.1679 2.1679 0.9647 1.9105 1.2924
1.2924 1.2112 1.2112 0.6954 0.6954 1.2131 0.8567 0.8567 0.2209 0.8404
0.8404 0.7341 0.7341 0.6844 0.6844 0.6394 0.6394 0.5832 0.5832 0.5558
0.5558 0.5075 0.3187
free energy = -0.108499397896E+03 energy without entropy= -0.108495918432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 35) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1709153E-02 (-0.1043642E-04)
number of electron 53.9999961 magnetization 1.7211996
augmentation part 2.4639034 magnetization 0.1107228
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3611
7.4467 5.4005 2.9960 1.7422 1.7422 2.1971 2.1971 2.2230 0.9647 1.4032
1.4032 0.6954 0.6954 1.2025 1.2025 1.0262 0.8574 0.8574 0.9472 0.9472
0.2209 0.7298 0.7298 0.6768 0.6768 0.6930 0.6930 0.5811 0.5811 0.6073
0.5562 0.5562 0.5079 0.3187
free energy = -0.108501107050E+03 energy without entropy= -0.108497459702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 36) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8395612E-03 (-0.7276062E-04)
number of electron 53.9999961 magnetization 1.7274856
augmentation part 2.4622857 magnetization 0.0942554
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
7.4448 5.9378 3.0066 1.7422 1.7422 2.2557 2.2557 2.2051 0.9647 1.4631
1.4631 1.2289 1.2289 0.6954 0.6954 1.0085 0.9662 0.9662 0.8622 0.8622
0.2209 0.7228 0.7228 0.6960 0.6960 0.6897 0.6897 0.6233 0.6233 0.5778
0.5778 0.5588 0.5588 0.5080 0.3187
free energy = -0.108501946611E+03 energy without entropy= -0.108501129156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 37) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1196995E-02 (-0.1398575E-04)
number of electron 53.9999961 magnetization 1.7321319
augmentation part 2.4633897 magnetization 0.1146129
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
7.4413 6.5981 3.2938 1.7422 1.7422 2.2410 2.2410 2.0626 0.9647 1.2584
1.2584 0.6954 0.6954 1.2889 1.2889 1.3127 0.9560 0.9560 0.8515 0.8515
0.2209 0.9082 0.9082 0.7318 0.7318 0.6770 0.6770 0.7266 0.6279 0.6279
0.5798 0.5798 0.5080 0.5491 0.5491 0.3187
free energy = -0.108503143606E+03 energy without entropy= -0.108500297427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 38) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8350794E-03 (-0.1112498E-04)
number of electron 53.9999961 magnetization 1.7353336
augmentation part 2.4641741 magnetization 0.1278298
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
7.4401 7.3384 3.3614 1.7422 1.7422 2.2642 2.2642 2.2517 0.9647 1.7284
1.4399 1.4399 0.6954 0.6954 1.1858 1.1858 1.0501 0.8779 0.8779 0.8890
0.8890 0.2209 0.7140 0.7140 0.7659 0.7659 0.6934 0.6934 0.6378 0.6378
0.6260 0.5790 0.5790 0.5084 0.5541 0.5541 0.3187
free energy = -0.108503978685E+03 energy without entropy= -0.108499902326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 39) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4525312E-03 (-0.1344862E-05)
number of electron 53.9999961 magnetization 1.7386202
augmentation part 2.4641664 magnetization 0.1309293
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
7.4409 7.7371 3.2365 1.7422 1.7422 2.5384 2.2761 2.2761 0.9647 1.6212
1.5244 1.5244 0.6954 0.6954 1.1996 1.1996 1.1627 0.8561 0.8561 0.2209
0.7993 0.7993 0.8690 0.8690 0.7418 0.7418 0.6911 0.6911 0.6736 0.6736
0.6416 0.5811 0.5811 0.5778 0.5492 0.5492 0.5086 0.3187
free energy = -0.108504431217E+03 energy without entropy= -0.108500387602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 40) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4281618E-03 (-0.8486475E-06)
number of electron 53.9999961 magnetization 1.7442030
augmentation part 2.4639168 magnetization 0.1330042
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4278
7.4413 8.2598 3.2672 2.9409 1.7422 1.7422 2.2567 2.2567 0.9647 1.5242
1.5242 1.5815 1.5815 0.6954 0.6954 1.2009 1.2009 0.9076 0.9076 0.2209
0.8336 0.8336 0.9039 0.9039 0.7347 0.7347 0.7422 0.7422 0.6845 0.6845
0.6438 0.6438 0.5792 0.5792 0.5965 0.5085 0.5531 0.5531 0.3187
free energy = -0.108504859379E+03 energy without entropy= -0.108501244843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 41) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7544088E-03 (-0.1246164E-05)
number of electron 53.9999961 magnetization 1.7491338
augmentation part 2.4636083 magnetization 0.1337234
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4502
8.7617 7.4415 3.6421 3.0171 1.7422 1.7422 2.2507 2.2507 0.9647 1.9766
1.5719 1.5719 1.5761 1.2038 1.2038 0.6954 0.6954 0.8904 0.8904 0.9481
0.9481 0.8307 0.8307 0.2209 0.7359 0.7359 0.8040 0.8040 0.6853 0.6853
0.6965 0.6965 0.5843 0.5843 0.6005 0.6005 0.5085 0.5512 0.5512 0.3187
free energy = -0.108505613787E+03 energy without entropy= -0.108502518593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 42) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5891533E-03 (-0.6490957E-06)
number of electron 53.9999961 magnetization 1.7533580
augmentation part 2.4634522 magnetization 0.1356758
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
9.6343 7.4417 4.6638 2.6897 2.6897 1.7422 1.7422 2.2593 2.2593 0.9647
1.5328 1.5328 0.6954 0.6954 1.3855 1.3855 1.1968 1.1968 0.9069 0.9069
0.2209 0.8369 0.8369 0.9162 0.9162 0.7343 0.7343 0.6846 0.6846 0.7291
0.7291 0.7398 0.6414 0.6414 0.5807 0.5807 0.5085 0.5822 0.5504 0.5504
0.3187
free energy = -0.108506202941E+03 energy without entropy= -0.108503385924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 43) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4218535E-03 (-0.5139960E-06)
number of electron 53.9999961 magnetization 1.7555547
augmentation part 2.4633830 magnetization 0.1367808
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
10.4086 7.4415 5.4780 2.7848 1.7422 1.7422 2.5576 2.2455 2.2455 0.9647
2.0350 1.5647 1.5647 0.6954 0.6954 1.2046 1.2046 1.1567 0.9218 0.9218
0.9794 0.9794 0.8352 0.8352 0.2209 0.7358 0.7358 0.8025 0.8025 0.6868
0.6868 0.6841 0.6841 0.6196 0.5849 0.5849 0.5085 0.5866 0.5866 0.5510
0.5510 0.3187
free energy = -0.108506624794E+03 energy without entropy= -0.108503936201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 44) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2785307E-03 (-0.1436746E-05)
number of electron 53.9999961 magnetization 1.7569194
augmentation part 2.4636711 magnetization 0.1422686
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5623
11.1912 7.4414 6.2905 1.7422 1.7422 2.6826 2.6826 2.2404 2.2404 2.4375
0.9647 1.5896 1.5896 0.6954 0.6954 1.2050 1.2050 1.1718 1.1718 0.9167
0.9167 1.0249 0.8339 0.8339 0.2209 0.7371 0.7371 0.8106 0.8106 0.6824
0.6824 0.7022 0.7022 0.6830 0.6037 0.6037 0.5815 0.5815 0.6066 0.5085
0.5512 0.5512 0.3187
free energy = -0.108506903325E+03 energy without entropy= -0.108503705822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 45) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1419874E-03 (-0.2035553E-06)
number of electron 53.9999961 magnetization 1.7580001
augmentation part 2.4637402 magnetization 0.1443404
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
11.7708 7.4414 6.7227 2.9224 2.9224 1.7422 1.7422 2.2428 2.2428 2.2206
0.9647 1.5997 1.5997 0.6954 0.6954 1.2062 1.2062 1.2013 1.0748 1.0748
0.9216 0.9216 0.2209 0.8328 0.8328 0.9124 0.9124 0.7373 0.7373 0.7704
0.7704 0.6843 0.6843 0.6570 0.6570 0.5852 0.5852 0.5901 0.5901 0.5084
0.5508 0.5508 0.5628 0.3187
free energy = -0.108507045312E+03 energy without entropy= -0.108503727007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 46) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8013828E-04 (-0.3844775E-07)
number of electron 53.9999961 magnetization 1.7597063
augmentation part 2.4637665 magnetization 0.1464383
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
12.5438 6.4422 1.8529 1.8529 2.8200 2.8200 2.8772 2.8772 2.1816 1.5231
1.5231 1.6395 1.6395 0.2541 0.2541 1.3149 1.1443 1.1443 1.1233 1.1233
0.7773 0.7773 0.8559 0.8559 0.9021 0.9021 0.7574 0.7574 0.6908 0.6908
0.4630 0.6611 0.6611 0.5494 0.5494 0.5909 0.5909 0.5793 0.5793 0.5562
free energy = -0.108507125450E+03 energy without entropy= -0.108503758588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 47) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7098385E-04 (-0.3302955E-06)
number of electron 53.9999961 magnetization 1.7601978
augmentation part 2.4636291 magnetization 0.1449609
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
13.1063 6.7511 3.1478 3.1478 1.8559 1.8559 2.4205 2.4205 2.2599 1.8483
1.8483 1.4882 1.4882 0.2570 0.2570 1.2750 1.2750 1.0616 1.0616 1.1678
1.1678 0.7555 0.7555 0.9187 0.9187 0.8769 0.8769 0.7119 0.7119 0.6815
0.6815 0.4629 0.6902 0.5312 0.5312 0.6038 0.6038 0.5831 0.5831 0.5877
0.5560
free energy = -0.108507196434E+03 energy without entropy= -0.108504065816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 48) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2886795E-04 (-0.5839244E-07)
number of electron 53.9999961 magnetization 1.7606520
augmentation part 2.4636694 magnetization 0.1460264
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5770
13.4631 6.8839 3.4651 1.8463 1.8463 2.6697 2.6697 2.3811 2.3811 1.4982
1.4982 1.7541 1.7541 1.7209 0.2603 0.2603 1.0924 1.0924 1.2299 1.2299
0.7685 0.7685 0.8426 0.8426 0.9028 0.9028 0.8612 0.8612 0.7011 0.7011
0.7053 0.7053 0.4631 0.5328 0.5328 0.6045 0.6045 0.6339 0.5817 0.5817
0.5813 0.5562
free energy = -0.108507225302E+03 energy without entropy= -0.108504020169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 49) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2153004E-04 (-0.8252791E-08)
number of electron 53.9999961 magnetization 1.7610857
augmentation part 2.4636494 magnetization 0.1461531
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6112
13.9240 7.0832 4.1643 1.8465 1.8465 2.9977 2.9977 2.1741 2.1741 2.0795
1.5046 1.5046 1.7018 1.7018 0.2611 0.2611 1.2856 1.2856 1.0842 1.0842
0.7530 0.7530 1.0422 1.0422 0.8915 0.8915 0.8995 0.8995 0.7113 0.7113
0.6993 0.6993 0.4634 0.7088 0.5294 0.5294 0.5912 0.5912 0.5772 0.5772
0.6151 0.5883 0.5547
free energy = -0.108507246832E+03 energy without entropy= -0.108504079499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 50) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1977143E-04 (-0.9249202E-08)
number of electron 53.9999961 magnetization 1.7613319
augmentation part 2.4636514 magnetization 0.1463854
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6150
14.0409 7.4053 4.4278 2.8872 2.8872 1.8423 1.8423 2.2211 2.2211 2.2391
1.5886 1.5886 1.5697 1.5697 1.4113 1.4113 0.2713 0.2713 1.0650 1.0650
0.7540 0.7540 1.0841 0.8862 0.8862 0.9069 0.9069 0.9333 0.9333 0.7147
0.7147 0.7654 0.6786 0.6786 0.4665 0.5266 0.5266 0.5986 0.5986 0.5776
0.5776 0.6219 0.5871 0.5563
free energy = -0.108507266604E+03 energy without entropy= -0.108504101412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 51) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1087785E-04 (-0.7730926E-08)
number of electron 53.9999961 magnetization 1.7615302
augmentation part 2.4636708 magnetization 0.1468250
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6222
13.9708 7.5652 4.5974 1.9025 1.9025 2.6266 2.6266 1.6499 1.6499 1.4507
1.4507 1.6148 1.3721 1.3721 1.1894 1.1894 0.3524 0.3524 1.0881 1.0881
0.9075 0.9075 0.9673 0.8523 0.8523 0.7378 0.7378 0.7380 0.7380 0.6883
0.6883 0.4994 0.4994 0.5681 0.5681 0.5721 0.5721 0.6130 0.6130 0.5569
free energy = -0.108507277482E+03 energy without entropy= -0.108504082275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 52) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7806027E-05 (-0.5377698E-08)
number of electron 53.9999961 magnetization 1.7615302
augmentation part 2.4636708 magnetization 0.1468250
free energy = -0.108507285288E+03 energy without entropy= -0.108504060688E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 0.3411 -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 0.5804 -0.00000
49 0.6010 -0.00000
50 0.6111 -0.00000
51 0.6293 -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 0.3786 -0.00000
42 0.4147 -0.00000
43 0.4482 -0.00000
44 0.4592 -0.00000
45 0.4727 -0.00000
46 0.5430 -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 1139.29462 1945.50145 235.62982 280.78458 -492.08425 -185.14342
Hartree 1745.39764 2317.80622 1142.71015 192.77487 -371.93281 -176.30692
E(xc) -215.42229 -214.61981 -215.98195 0.53280 -0.22573 -0.01361
Local -3440.31555 -4804.78621 -1973.27922 -468.55935 854.67632 369.07253
n-local -85.93134 -85.92381 -94.92069 -1.67672 -3.48469 0.49523
augment 13.06890 13.00740 16.29832 0.09179 0.91675 -0.46278
Kinetic 850.04148 839.02770 887.08630 -4.29151 11.33122 -7.63899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 7.0776020 10.9570899 -1.5131173 -0.3435403 -0.8031959 0.0020547
in kB 0.9449645 1.4629334 -0.2020235 -0.0458677 -0.1072385 0.0002743
external PRESSURE = 0.7352915 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.226E-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 -.707E-04 -.358E-03 0.449E-03
-.104E+03 -.143E+03 0.411E+00 0.103E+03 0.142E+03 -.146E+01 -.119E+01 -.331E+01 -.172E+01 -.166E-03 -.478E-03 0.968E-04
0.117E+03 0.140E+03 -.970E+02 -.124E+03 -.143E+03 0.100E+03 0.636E+01 0.187E+01 -.237E+01 0.397E-03 0.402E-03 -.750E-04
-.862E+02 -.139E+03 0.134E+02 0.918E+02 0.149E+03 -.128E+02 -.584E+00 -.295E+01 -.129E+01 0.963E-03 0.106E-02 -.345E-03
0.158E+03 -.191E+03 -.166E+02 -.163E+03 0.203E+03 0.173E+02 0.296E+01 -.611E+01 0.191E+00 0.495E-03 -.298E-03 0.880E-04
0.148E+02 -.232E+00 0.765E+02 -.190E+02 -.438E+00 -.824E+02 0.380E+01 0.766E+00 0.475E+01 0.602E-04 -.271E-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 -.981E-05 -.824E-04 0.360E-04
-.537E+02 -.249E+02 -.484E+02 0.593E+02 0.256E+02 0.562E+02 -.409E+01 -.306E+00 -.559E+01 -.599E-04 -.948E-04 -.287E-05
0.123E+02 0.694E+02 -.429E+02 -.120E+02 -.738E+02 0.454E+02 0.240E+00 0.467E+01 -.287E+01 0.505E-04 0.735E-04 -.204E-04
0.290E+02 -.170E+02 -.699E+02 -.301E+02 0.202E+02 0.732E+02 0.118E+01 -.379E+01 -.350E+01 0.118E-03 0.761E-04 -.546E-04
0.674E+02 0.304E+02 0.273E+02 -.709E+02 -.304E+02 -.305E+02 0.432E+01 -.709E-01 0.322E+01 0.873E-04 0.622E-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 0.219E-03 0.508E-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 0.441E-04 0.165E-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 0.762E-04 0.195E-03 0.770E-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 0.139E-04
0.390E+01 -.508E+02 -.671E+02 -.290E+01 0.534E+02 0.715E+02 -.157E+01 -.201E+01 -.465E+01 0.100E-03 -.893E-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 0.797E-04 -.769E-04 0.449E-04
-.206E+03 0.230E+03 0.307E+02 0.233E+03 -.262E+03 -.413E+02 -.271E+02 0.279E+02 0.106E+02 0.219E-03 0.102E-02 0.327E-03
0.157E+03 0.188E+03 -.188E+02 -.192E+03 -.237E+03 0.228E+02 0.305E+02 0.421E+02 -.350E+01 0.170E-04 -.864E-04 -.694E-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 0.904E-03 0.445E-04 0.430E-03
-----------------------------------------------------------------------------------------------
-.346E+02 -.805E+02 -.119E+02 0.171E-12 0.199E-12 0.000E+00 0.346E+02 0.805E+02 0.119E+02 0.374E-02 0.175E-02 0.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.18187 9.70396 10.59612 3.467924 4.029382 -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 4.994114 6.783310 -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 -6.609537 0.483709
4.72441 10.15024 10.20822 -1.666717 -3.732040 -1.065438
-----------------------------------------------------------------------------------
total drift: -0.009363 -0.001658 -0.017940
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -108.5072852876 eV
energy without entropy= -108.5040606875 energy(sigma->0) = -108.50621042
d Force =-0.8642362E+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 1.7783504
augmentation part 2.3788403 magnetization -0.0440081
free energy = -0.109507066180E+03 energy without entropy= -0.109512858595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1177775E+00 (-0.4570704E+00)
number of electron 53.9999962 magnetization 1.7774259
augmentation part 2.3958189 magnetization 0.1956872
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6792
0.6792
free energy = -0.109624843703E+03 energy without entropy= -0.109611304863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2876707E-01 (-0.2108847E-01)
number of electron 53.9999962 magnetization 1.7857712
augmentation part 2.3859894 magnetization 0.0988597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8853
1.1218 0.6488
free energy = -0.109653610776E+03 energy without entropy= -0.109663268049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5117519E-03 (-0.7622060E-02)
number of electron 53.9999963 magnetization 1.8037513
augmentation part 2.3728364 magnetization -0.0018774
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
1.9106 0.7322 0.7322
free energy = -0.109653099024E+03 energy without entropy= -0.109683758252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1399447E-01 (-0.5965013E-02)
number of electron 53.9999962 magnetization 1.7983866
augmentation part 2.4062787 magnetization 0.4225800
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9782
2.2154 0.8220 0.4377 0.4377
free energy = -0.109639104552E+03 energy without entropy= -0.109601864653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8687000E-02 (-0.4249174E-02)
number of electron 53.9999962 magnetization 1.8008559
augmentation part 2.3819436 magnetization 0.1556052
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9782
2.3401 0.8521 0.7371 0.4808 0.4808
free energy = -0.109647791552E+03 energy without entropy= -0.109650570288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1261082E-01 (-0.6878046E-03)
number of electron 53.9999963 magnetization 1.8030020
augmentation part 2.3802477 magnetization 0.1214616
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 = -0.109660402372E+03 energy without entropy= -0.109667748246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3708217E-02 (-0.1505396E-03)
number of electron 53.9999963 magnetization 1.8026691
augmentation part 2.3826065 magnetization 0.1496984
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 = -0.109664110589E+03 energy without entropy= -0.109666994413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4436693E-02 (-0.8587191E-04)
number of electron 53.9999963 magnetization 1.8008135
augmentation part 2.3840540 magnetization 0.1647910
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 = -0.109659673896E+03 energy without entropy= -0.109659591786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.6155913E-02 (-0.5539006E-03)
number of electron 53.9999962 magnetization 1.7981488
augmentation part 2.3846791 magnetization 0.1664612
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
4.2749 2.3701 1.0417 1.0417 0.4437 0.4437 0.6319 0.6130 0.6130
free energy = -0.109653517983E+03 energy without entropy= -0.109653097524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6922943E-02 (-0.1030148E-02)
number of electron 53.9999962 magnetization 1.8077649
augmentation part 2.3832669 magnetization 0.1560567
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
3.1646 3.1646 2.3369 1.0973 1.0973 0.4448 0.4448 0.8351 0.7745 0.6382
free energy = -0.109646595039E+03 energy without entropy= -0.109649282057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.1617567E-02 (-0.1051195E-01)
number of electron 53.9999963 magnetization 1.8092092
augmentation part 2.3802737 magnetization 0.1254213
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
2.9411 2.9411 2.3362 1.2158 1.2158 0.8110 0.8110 0.4445 0.4445 0.5977
0.5977
free energy = -0.109644977472E+03 energy without entropy= -0.109653177586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2556678E-01 (-0.9303230E-03)
number of electron 53.9999963 magnetization 1.8111845
augmentation part 2.3824048 magnetization 0.1595887
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 = -0.109670544247E+03 energy without entropy= -0.109674289009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2634977E-02 (-0.6358013E-04)
number of electron 53.9999963 magnetization 1.8122211
augmentation part 2.3820251 magnetization 0.1597336
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
2.7233 2.7233 2.6858 1.8329 1.3062 0.8998 0.8998 0.9309 0.4445 0.4445
0.6898 0.5965 0.5965
free energy = -0.109673179224E+03 energy without entropy= -0.109676962085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3432590E-03 (-0.2428238E-03)
number of electron 53.9999963 magnetization 1.8137570
augmentation part 2.3817844 magnetization 0.1604399
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
2.8418 2.8418 2.7334 1.9167 1.3208 1.1087 0.9190 0.9190 0.4445 0.4445
0.8023 0.7314 0.5933 0.5933
free energy = -0.109673522483E+03 energy without entropy= -0.109677480138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.9785557E-04 (-0.3727929E-03)
number of electron 53.9999963 magnetization 1.8161686
augmentation part 2.3817706 magnetization 0.1613057
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3190
2.9612 2.9612 2.8034 2.1387 1.3692 1.3692 0.9145 0.9145 0.4445 0.4445
0.8320 0.8320 0.5954 0.5954 0.6088
free energy = -0.109673424628E+03 energy without entropy= -0.109677646874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1744172E-02 (-0.2139487E-03)
number of electron 53.9999962 magnetization 1.8190297
augmentation part 2.3818180 magnetization 0.1650992
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
3.0297 3.0297 3.0297 2.3433 1.6418 1.0188 1.0188 1.1252 0.8913 0.8913
0.4445 0.4445 0.6904 0.6768 0.5950 0.5950
free energy = -0.109675168800E+03 energy without entropy= -0.109679157863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1929238E-02 (-0.1042428E-03)
number of electron 53.9999962 magnetization 1.8218126
augmentation part 2.3817218 magnetization 0.1686419
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
3.0560 3.0560 3.4609 2.4688 1.8738 1.2518 1.2518 0.9749 0.9749 0.4445
0.4445 0.8299 0.8299 0.7092 0.6186 0.6186 0.6241
free energy = -0.109677098038E+03 energy without entropy= -0.109680972107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1925444E-02 (-0.1752837E-04)
number of electron 53.9999962 magnetization 1.8241873
augmentation part 2.3817633 magnetization 0.1727717
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4462
4.3512 3.0707 3.0707 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 = -0.109679023481E+03 energy without entropy= -0.109682684108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 20) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7746064E-03 (-0.9148872E-05)
number of electron 53.9999962 magnetization 1.8252411
augmentation part 2.3817058 magnetization 0.1734058
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
5.3282 3.0713 3.0713 2.5307 2.2664 1.7588 1.2830 1.0773 1.0773 1.0166
0.8913 0.8913 0.4445 0.4445 0.7065 0.6089 0.6089 0.6014 0.6014
free energy = -0.109679798088E+03 energy without entropy= -0.109683565035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3362442E-03 (-0.1400645E-05)
number of electron 53.9999962 magnetization 1.8265325
augmentation part 2.3816964 magnetization 0.1745126
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
5.8869 3.0721 3.0721 2.5069 2.5069 1.9602 1.1203 1.1203 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 = -0.109680134332E+03 energy without entropy= -0.109683929459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 22) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2545239E-03 (-0.3114919E-05)
number of electron 53.9999962 magnetization 1.8275359
augmentation part 2.3817020 magnetization 0.1755729
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
6.2615 3.0719 3.0719 2.6713 2.6713 1.9032 1.4372 1.1302 1.1302 1.1802
0.9288 0.9288 0.4445 0.4445 0.8026 0.8026 0.6946 0.5954 0.5954 0.6136
0.5697
free energy = -0.109680388856E+03 energy without entropy= -0.109684158868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 23) ---------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) :-0.1944681E-03 (-0.6761553E-06)
number of electron 53.9999962 magnetization 1.8284436
augmentation part 2.3817587 magnetization 0.1771753
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
6.7448 3.0714 3.0714 2.9598 2.5854 1.7820 1.7820 1.1727 1.1727 1.0792
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 = -0.109680583324E+03 energy without entropy= -0.109684242750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 24) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1139380E-03 (-0.9626939E-06)
number of electron 53.9999962 magnetization 1.8291591
augmentation part 2.3817516 magnetization 0.1777703
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5594
7.0851 3.0715 3.0715 3.5073 2.4036 2.1206 1.9480 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 = -0.109680697262E+03 energy without entropy= -0.109684369435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7902678E-04 (-0.6105170E-06)
number of electron 53.9999962 magnetization 1.8296300
augmentation part 2.3817612 magnetization 0.1783000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
7.4064 3.0712 3.0712 3.7072 2.4340 2.4340 1.7833 1.2053 1.2053 1.1983
1.1555 0.9690 0.9690 0.4445 0.4445 0.8521 0.8521 0.7318 0.5999 0.5999
0.6406 0.6406 0.5811 0.4606
free energy = -0.109680776289E+03 energy without entropy= -0.109684449387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4114081E-04 (-0.3006464E-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
7.7042 3.0712 3.0712 3.9934 2.4758 2.4758 1.5922 1.5922 1.2693 1.2693
1.0504 1.0504 1.1154 0.8957 0.8957 0.4445 0.4445 0.7406 0.7406 0.6781
0.5966 0.5966 0.6172 0.5774 0.4609
free energy = -0.109680817430E+03 energy without entropy= -0.109684509147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 27) ---------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) :-0.4060124E-04 (-0.1368179E-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
8.2675 4.3437 3.0711 3.0711 2.5878 2.5878 2.1523 1.8440 1.1826 1.1826
0.9856 0.9856 1.0685 1.0685 0.4445 0.4445 0.8700 0.8700 0.7714 0.6995
0.5993 0.5993 0.6603 0.6149 0.5635 0.4333
free energy = -0.109680858031E+03 energy without entropy= -0.109684536206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2804758E-04 (-0.1742586E-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
8.5068 4.7145 3.0711 3.0711 2.6882 2.6882 2.2285 1.7687 1.1648 1.1648
1.0723 1.0723 1.1166 1.1166 0.8797 0.8797 0.4445 0.4445 0.7596 0.7596
0.5967 0.5967 0.6614 0.6614 0.6246 0.5635 0.4233
free energy = -0.109680886078E+03 energy without entropy= -0.109684589688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 29) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1602031E-04 (-0.3338812E-07)
number of electron 53.9999962 magnetization 1.8312439
augmentation part 2.3817376 magnetization 0.1796636
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6337
8.7578 5.1383 3.0711 3.0711 2.8906 2.3088 2.3088 1.8250 1.2467 1.2467
1.2344 1.2344 1.0828 1.0828 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 = -0.109680902099E+03 energy without entropy= -0.109684608697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 30) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1484165E-04 (-0.8928725E-08)
number of electron 53.9999962 magnetization 1.8315867
augmentation part 2.3817435 magnetization 0.1800571
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6597
9.0174 5.6154 3.0711 3.0711 3.0715 2.4176 2.4176 2.0197 1.4488 1.1593
1.1593 1.2929 1.0998 1.0998 0.9634 0.9634 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 = -0.109680916940E+03 energy without entropy= -0.109684614628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 31) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1686405E-04 (-0.1033423E-07)
number of electron 53.9999962 magnetization 1.8318353
augmentation part 2.3817458 magnetization 0.1803282
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6863
9.2195 6.0828 3.0711 3.0711 3.4411 2.5206 2.5206 1.8369 1.8369 1.2191
1.2191 1.1445 1.1445 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 0.4222
free energy = -0.109680933804E+03 energy without entropy= -0.109684628488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 32) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1189554E-04 (-0.4492219E-08)
number of electron 53.9999962 magnetization 1.8320939
augmentation part 2.3817428 magnetization 0.1805563
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7147
9.4405 6.6507 3.0711 3.0711 3.8625 2.6864 2.0721 2.0721 2.0613 1.2111
1.2111 1.3061 1.1070 1.1070 1.0378 1.0378 1.0498 1.0498 0.4445 0.4445
0.8463 0.8463 0.7205 0.6678 0.6678 0.5966 0.5966 0.6275 0.6097 0.5590
0.4223
free energy = -0.109680945700E+03 energy without entropy= -0.109684645204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 33) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1144677E-04 (-0.3982003E-08)
number of electron 53.9999962 magnetization 1.8322995
augmentation part 2.3817422 magnetization 0.1807577
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7717
10.0620 7.3087 4.4306 3.0711 3.0711 2.7868 2.4282 2.4282 1.7222 1.7222
1.2095 1.2095 1.1372 1.1372 1.0065 1.0065 1.0841 0.4445 0.4445 0.9765
0.8844 0.8844 0.7911 0.6978 0.6978 0.5971 0.5971 0.6407 0.6188 0.6188
0.5581 0.4224
free energy = -0.109680957147E+03 energy without entropy= -0.109684656848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8278430E-05 (-0.2081374E-08)
number of electron 53.9999962 magnetization 1.8322995
augmentation part 2.3817422 magnetization 0.1807577
free energy = -0.109680965425E+03 energy without entropy= -0.109684662797E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 0.6040 0.00000
49 0.6170 0.00000
50 0.6456 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 1733.90289 2310.47885 1132.94490 211.38093 -373.33731 -167.64216
E(xc) -214.21043 -213.39957 -214.81449 0.55924 -0.20633 0.01669
Local -3417.16520 -4761.59387 -1969.67105 -529.40732 848.41854 348.27870
n-local -85.13478 -85.77191 -92.66795 -0.11767 -3.57826 0.72469
augment 12.56816 12.69430 15.70418 -0.07110 0.91802 -0.59507
Kinetic 844.21711 834.29803 878.95961 -7.87383 10.18717 -9.25092
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.3699494 2.2425462 -4.0898949 -0.5141080 0.9464469 -1.6051720
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 -.667E-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 0.530E-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 0.120E-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 -.334E-05 -.255E-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 -.146E-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 -.824E-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 0.546E-05 -.336E-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 0.344E-05
0.120E+02 0.694E+02 -.433E+02 -.117E+02 -.741E+02 0.459E+02 0.184E+00 0.476E+01 -.288E+01 -.373E-06 0.936E-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 -.487E-06 -.851E-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 0.241E-05
-.585E+02 0.686E+01 0.205E+01 0.625E+02 -.803E+01 -.237E+01 -.462E+01 0.113E+01 0.340E-01 -.161E-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 0.609E-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 0.831E-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 -.783E-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 -.294E-05 0.540E-05 -.496E-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 -.425E-05
0.144E+03 0.165E+03 -.199E+02 -.172E+03 -.203E+03 0.241E+02 0.275E+02 0.362E+02 -.436E+01 0.144E-06 -.878E-05 -.143E-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 -.844E-05 -.441E-04 -.665E-05
-----------------------------------------------------------------------------------------------
-.295E+02 -.724E+02 -.183E+02 0.284E-13 0.256E-12 -.142E-13 0.295E+02 0.724E+02 0.182E+02 -.755E-04 -.156E-03 -.372E-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 2.173759 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 0.226331 -0.502110 0.198298
24.42540 10.90125 10.53628 0.050932 -0.012532 0.000931
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 -1.617059 -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 = -109.6809654252 eV
energy without entropy= -109.6846627969 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 (-0.6012363E+01)
number of electron 54.0000036 magnetization 1.8406697
augmentation part 2.3535681 magnetization 0.0858079
free energy = -0.109848274557E+03 energy without entropy= -0.109859060395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9534561E-01 (-0.1791943E+00)
number of electron 54.0000038 magnetization 1.8242622
augmentation part 2.4095616 magnetization 0.8412779
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2904
0.2904
free energy = -0.109943620164E+03 energy without entropy= -0.109887820964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.3298509E-01 (-0.1862130E-01)
number of electron 54.0000037 magnetization 1.8190857
augmentation part 2.3566281 magnetization 0.2633946
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5278
0.7428 0.3128
free energy = -0.109910635073E+03 energy without entropy= -0.109897003821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2173195E-01 (-0.2742904E-02)
number of electron 54.0000037 magnetization 1.8254657
augmentation part 2.3406014 magnetization 0.0401644
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6770
0.4046 0.8132 0.8132
free energy = -0.109932367022E+03 energy without entropy= -0.109950138381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1069531E-01 (-0.6915908E-02)
number of electron 54.0000038 magnetization 1.8162570
augmentation part 2.3862802 magnetization 0.5473656
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
1.9585 0.9462 0.4027 0.4027
free energy = -0.109943062334E+03 energy without entropy= -0.109897704560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1037242E-01 (-0.1917834E-02)
number of electron 54.0000037 magnetization 1.8173149
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 = -0.109932689913E+03 energy without entropy= -0.109928086850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1334032E-01 (-0.2340990E-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 = -0.109946030235E+03 energy without entropy= -0.109935005262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3101651E-02 (-0.5402268E-04)
number of electron 54.0000037 magnetization 1.8162155
augmentation part 2.3595394 magnetization 0.2281849
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 = -0.109949131886E+03 energy without entropy= -0.109932011679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1597672E-02 (-0.3109027E-04)
number of electron 54.0000037 magnetization 1.8151249
augmentation part 2.3573597 magnetization 0.2039829
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 = -0.109950729557E+03 energy without entropy= -0.109936742341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1408691E-02 (-0.8372095E-05)
number of electron 54.0000037 magnetization 1.8142146
augmentation part 2.3564554 magnetization 0.1916630
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 = -0.109952138249E+03 energy without entropy= -0.109939722297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1009667E-02 (-0.2997479E-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 1.7357 1.3059 1.0652 1.0652 0.3967 0.3967 0.6786 0.6786 0.6100
free energy = -0.109953147915E+03 energy without entropy= -0.109940956864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3504043E-03 (-0.1504007E-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 = -0.109953498320E+03 energy without entropy= -0.109941158124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2088159E-05 (-0.1809038E-06)
number of electron 54.0000037 magnetization 1.8138437
augmentation part 2.3563465 magnetization 0.1905254
free energy = -0.109953496232E+03 energy without entropy= -0.109941153307E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -3389.52490 -4731.43864 -1958.57686 -494.48303 844.44191 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 844.28787 832.18989 878.90337 -6.61235 9.59308 -8.48538
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.3654820 -3.1506680 -1.0736420 -3.0801021 -0.1704623 -0.5740183
in kB 0.0487972 -0.4206607 -0.1433471 -0.4112391 -0.0227592 -0.0766399
external PRESSURE = -0.1717369 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.114E-12 -.114E-12 -.426E-13 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 0.893091 0.285590 -0.337484
6.71930 11.16382 9.32032 1.371662 1.000800 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 -0.439089 -1.628607 -0.719263
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 0.186090
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 -0.219046 0.056484 -0.030406
24.37114 10.68220 8.74862 0.055396 -0.045652 0.080613
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 1.078294 -0.118294
-----------------------------------------------------------------------------------
total drift: 0.002533 0.001916 -0.017592
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.9534962316 eV
energy without entropy= -109.9411533071 energy(sigma->0) = -109.94938192
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) :-0.1942197E-01 (-0.3159590E+00)
number of electron 54.0000034 magnetization 1.8122631
augmentation part 2.3610942 magnetization 0.2044993
free energy = -0.109972920292E+03 energy without entropy= -0.109959362216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3170195E-02 (-0.7303476E-02)
number of electron 54.0000034 magnetization 1.8146744
augmentation part 2.3564957 magnetization 0.1131598
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3887
0.3887
free energy = -0.109976090487E+03 energy without entropy= -0.109979326170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8430979E-03 (-0.5082314E-03)
number of electron 54.0000034 magnetization 1.8177691
augmentation part 2.3597912 magnetization 0.1434196
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6654
0.6952 0.6355
free energy = -0.109976933585E+03 energy without entropy= -0.109972022842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1044355E-03 (-0.2713055E-03)
number of electron 54.0000034 magnetization 1.8155461
augmentation part 2.3723962 magnetization 0.3048531
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5555
0.9404 0.3631 0.3631
free energy = -0.109977038020E+03 energy without entropy= -0.109951734992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1746212E-02 (-0.2671814E-03)
number of electron 54.0000034 magnetization 1.8157755
augmentation part 2.3618486 magnetization 0.1854954
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8842
1.9881 0.7806 0.3841 0.3841
free energy = -0.109975291808E+03 energy without entropy= -0.109964993949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2976685E-02 (-0.9376170E-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 = -0.109978268493E+03 energy without entropy= -0.109969652513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6734624E-03 (-0.1252079E-04)
number of electron 54.0000034 magnetization 1.8157436
augmentation part 2.3619209 magnetization 0.1861195
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 = -0.109978941955E+03 energy without entropy= -0.109968597478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2591186E-03 (-0.3344958E-05)
number of electron 54.0000034 magnetization 1.8156953
augmentation part 2.3617157 magnetization 0.1845094
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
2.6784 1.6125 1.1809 0.3811 0.3811 0.7532 0.6380
free energy = -0.109979201074E+03 energy without entropy= -0.109969153390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1791328E-03 (-0.1201081E-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 = -0.109979380206E+03 energy without entropy= -0.109969389343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.7092230E-04 (-0.2426773E-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 0.5559 0.4545
free energy = -0.109979451129E+03 energy without entropy= -0.109969168222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8287731E-05 (-0.2024499E-06)
number of electron 54.0000034 magnetization 1.8157180
augmentation part 2.3618551 magnetization 0.1858170
free energy = -0.109979442841E+03 energy without entropy= -0.109969209506E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 1112.48249 1886.17021 247.98268 301.76872 -481.22573 -179.24676
Hartree 1724.09390 2302.86007 1123.86453 204.77944 -370.93648 -172.80112
E(xc) -214.23141 -213.36260 -214.70117 0.52750 -0.19391 0.01074
Local -3395.45207 -4738.74743 -1961.16763 -502.67874 845.60545 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 9.63167 -8.60797
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.2017117 -2.0769574 -1.7996646 -2.5579471 0.0907998 -0.7859743
in kB 0.0269315 -0.2773045 -0.2402818 -0.3415237 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 -.551E-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 -.568E-13 -.426E-13 -.142E-13 0.302E+02 0.648E+02 0.173E+02 0.101E-01 -.777E-02 -.926E-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 0.504554 0.229965
7.20839 12.40231 9.65108 -0.102231 -2.193099 -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 = -109.9794428410 eV
energy without entropy= -109.9692095056 energy(sigma->0) = -109.97603173
d Force = 0.2385501E-01[-0.691E-03, 0.484E-01] d Energy = 0.2594661E-01-0.209E-02
d Force =-0.8030777E+01[-0.807E+01,-0.799E+01] d Ewald =-0.8030183E+01-0.595E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9018919E-01 (-0.5215136E+01)
number of electron 53.9999976 magnetization 1.8025664
augmentation part 2.3718814 magnetization 0.3499754
free energy = -0.110069640316E+03 energy without entropy= -0.110038802552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4273895E-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 = -0.110112379262E+03 energy without entropy= -0.110132570646E+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 0.0795791
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7410
0.7410 0.7410
free energy = -0.110132241471E+03 energy without entropy= -0.110135195915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2738686E-01 (-0.5876438E-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 = -0.110159628332E+03 energy without entropy= -0.110103589076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5373554E-01 (-0.2817147E-02)
number of electron 53.9999975 magnetization 1.8069488
augmentation part 2.3654069 magnetization 0.3235102
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
1.7267 0.9600 0.3333 0.3333
free energy = -0.110105892796E+03 energy without entropy= -0.110078546617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1888716E-01 (-0.9205262E-03)
number of electron 53.9999976 magnetization 1.8065583
augmentation part 2.3556474 magnetization 0.2080036
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8940
2.0947 1.0211 0.6760 0.3392 0.3392
free energy = -0.110124779953E+03 energy without entropy= -0.110109744223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9609501E-02 (-0.2307159E-03)
number of electron 53.9999976 magnetization 1.8050638
augmentation part 2.3579137 magnetization 0.2345246
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 = -0.110134389455E+03 energy without entropy= -0.110115568133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1159362E-02 (-0.5465287E-04)
number of electron 53.9999976 magnetization 1.8036209
augmentation part 2.3553021 magnetization 0.2035014
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= -0.110120763940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7076469E-03 (-0.1410337E-04)
number of electron 53.9999976 magnetization 1.8029724
augmentation part 2.3537079 magnetization 0.1811655
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0346
2.4521 1.6527 1.1298 0.3341 0.3341 0.9192 0.8226 0.6319
free energy = -0.110136256463E+03 energy without entropy= -0.110124435817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4613641E-03 (-0.1006002E-04)
number of electron 53.9999976 magnetization 1.8030301
augmentation part 2.3538734 magnetization 0.1818310
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 = -0.110136717827E+03 energy without entropy= -0.110124698311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6394724E-04 (-0.5063184E-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 0.5889 0.5889 0.0460
free energy = -0.110136781775E+03 energy without entropy= -0.110124207905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1325581E-04 (-0.2913049E-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 1.0833 1.0833 1.3332 1.3332 0.3340 0.3340 0.8826 0.7536 0.7536
0.5972
free energy = -0.110136768519E+03 energy without entropy= -0.110124198095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5285639E-05 (-0.3437199E-06)
number of electron 53.9999976 magnetization 1.8029988
augmentation part 2.3541710 magnetization 0.1858947
free energy = -0.110136763233E+03 energy without entropy= -0.110124214402E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 1110.27733 1875.65086 236.26545 293.72739 -469.59203 -188.75713
Hartree 1725.94231 2285.58963 1115.08817 196.99424 -364.71887 -174.86959
E(xc) -214.17052 -213.20258 -214.59949 0.52076 -0.16947 0.03584
Local -3395.80785 -4707.97605 -1942.68439 -486.18568 829.08871 370.53341
n-local -84.42822 -85.17380 -93.39063 0.12606 -3.82014 0.02996
augment 12.41372 12.43316 15.70958 0.00729 0.89816 -0.50103
Kinetic 843.66194 830.76386 880.17691 -6.89220 9.20820 -7.44958
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1671249 -0.9707793 -2.4902487 -1.7021497 0.8945657 -0.9781339
in kB -0.1558284 -0.1296134 -0.3324850 -0.2272621 0.1194377 -0.1305953
external PRESSURE = -0.2059756 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.650E-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 -.809E-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 0.000E+00 -.568E-13 -.284E-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 -1.001601 -0.843847 0.456614
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 0.367375 -0.117585 -0.020241
24.37641 10.67180 8.75335 -0.017602 0.189617 -0.315119
24.42547 10.91566 10.55400 0.043898 0.009746 -0.038677
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 0.075190 0.605740 -0.043614
23.72330 9.06339 9.83560 0.611683 0.753781 -0.095082
4.65364 10.09439 10.19070 -0.290173 0.389952 0.017758
-----------------------------------------------------------------------------------
total drift: -0.009316 0.018696 -0.009910
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.1367632332 eV
energy without entropy= -110.1242144017 energy(sigma->0) = -110.13258029
d Force = 0.1552059E+00[-0.150E+00, 0.461E+00] d Energy = 0.1573204E+00-0.211E-02
d Force = 0.2443589E+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) :-0.1465783E-01 (-0.3092728E+00)
number of electron 53.9999992 magnetization 1.8054051
augmentation part 2.3514577 magnetization 0.1519335
free energy = -0.110151426352E+03 energy without entropy= -0.110143973620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2320319E-02 (-0.6842304E-02)
number of electron 53.9999992 magnetization 1.8043240
augmentation part 2.3612163 magnetization 0.2080235
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5168
0.5168
free energy = -0.110153746672E+03 energy without entropy= -0.110137325237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8153176E-03 (-0.5356050E-03)
number of electron 53.9999993 magnetization 1.8027286
augmentation part 2.3585304 magnetization 0.2034469
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8017
0.8017 0.8017
free energy = -0.110154561989E+03 energy without entropy= -0.110140179093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7296274E-03 (-0.2604174E-03)
number of electron 53.9999993 magnetization 1.8039952
augmentation part 2.3501976 magnetization 0.1161817
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
0.9376 0.4488 0.4488
free energy = -0.110155291617E+03 energy without entropy= -0.110153337868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9970180E-03 (-0.9656615E-04)
number of electron 53.9999993 magnetization 1.8045852
augmentation part 2.3544899 magnetization 0.1640466
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8006
1.1531 1.1531 0.4482 0.4482
free energy = -0.110154294599E+03 energy without entropy= -0.110144753853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4720383E-03 (-0.1336380E-03)
number of electron 53.9999993 magnetization 1.8040126
augmentation part 2.3586601 magnetization 0.2110767
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8238
1.2981 1.2981 0.6644 0.4292 0.4292
free energy = -0.110154766637E+03 energy without entropy= -0.110139060690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3998264E-03 (-0.4318421E-04)
number of electron 53.9999993 magnetization 1.8039858
augmentation part 2.3564263 magnetization 0.1849953
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
1.2917 1.2917 0.6509 0.4284 0.4284 0.1859
free energy = -0.110155166463E+03 energy without entropy= -0.110142915667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) : 0.2818645E-03 (-0.3233756E-05)
number of electron 53.9999993 magnetization 1.8042100
augmentation part 2.3563231 magnetization 0.1837925
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0917
2.0484 2.0484 1.0363 1.0363 0.4246 0.4246 0.6230
free energy = -0.110154884599E+03 energy without entropy= -0.110142839934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4414444E-03 (-0.6578772E-04)
number of electron 53.9999993 magnetization 1.8037652
augmentation part 2.3571344 magnetization 0.1909000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
1.9545 1.9545 1.3367 1.3367 0.4251 0.4251 0.7366 0.6030
free energy = -0.110155326043E+03 energy without entropy= -0.110142148987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1169792E-03 (-0.4094916E-04)
number of electron 53.9999993 magnetization 1.8037470
augmentation part 2.3561377 magnetization 0.1825840
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
1.7980 1.7980 1.9812 1.2896 0.4246 0.4246 0.8587 0.6552 0.6552
free energy = -0.110155209064E+03 energy without entropy= -0.110143272101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2250785E-03 (-0.4818314E-04)
number of electron 53.9999993 magnetization 1.8037176
augmentation part 2.3563246 magnetization 0.1854636
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
1.9999 1.9999 2.1429 1.1330 0.4248 0.4248 0.9264 0.7382 0.7382 0.6302
free energy = -0.110155434143E+03 energy without entropy= -0.110143108979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5322722E-04 (-0.2288894E-04)
number of electron 53.9999993 magnetization 1.8036657
augmentation part 2.3564535 magnetization 0.1857785
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
2.3148 2.3148 2.2046 1.0820 0.9390 0.9390 0.4247 0.4247 0.8323 0.6196
0.5841
free energy = -0.110155487370E+03 energy without entropy= -0.110143097660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.6916944E-04 (-0.3112882E-04)
number of electron 53.9999993 magnetization 1.8036517
augmentation part 2.3563735 magnetization 0.1851217
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
2.5150 2.5150 2.2585 1.1101 1.1101 0.4247 0.4247 0.9777 0.9777 0.6496
0.6496 0.6007
free energy = -0.110155418200E+03 energy without entropy= -0.110143116051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1252350E-03 (-0.8296867E-05)
number of electron 53.9999993 magnetization 1.8035812
augmentation part 2.3564239 magnetization 0.1858512
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
2.7853 2.7853 2.2655 1.4430 1.4430 1.0301 1.0301 0.4247 0.4247 0.7215
0.7215 0.6248 0.5978
free energy = -0.110155543435E+03 energy without entropy= -0.110143131655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3627507E-04 (-0.1332749E-04)
number of electron 53.9999993 magnetization 1.8034978
augmentation part 2.3564132 magnetization 0.1856848
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
2.8627 2.8627 2.3121 1.5933 1.5933 1.1212 1.1212 0.4247 0.4247 0.7772
0.7772 0.6650 0.6650 0.5717
free energy = -0.110155507160E+03 energy without entropy= -0.110143104865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1018104E-03 (-0.2231316E-05)
number of electron 53.9999993 magnetization 1.8034240
augmentation part 2.3564513 magnetization 0.1858395
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
2.8688 2.8688 2.4530 1.5083 1.5083 1.4033 1.4033 0.4247 0.4247 0.8536
0.8536 0.6800 0.6800 0.6163 0.5670
free energy = -0.110155608971E+03 energy without entropy= -0.110143172864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 17) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.3077774E-04 (-0.2060302E-06)
number of electron 53.9999993 magnetization 1.8033570
augmentation part 2.3564408 magnetization 0.1856528
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
2.8719 2.8719 2.4820 1.5940 1.5940 1.4937 1.3233 0.4247 0.4247 0.8831
0.8831 0.7428 0.7428 0.6384 0.6384 0.5833
free energy = -0.110155639748E+03 energy without entropy= -0.110143212376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8104278E-05 (-0.1191175E-06)
number of electron 53.9999993 magnetization 1.8033570
augmentation part 2.3564408 magnetization 0.1856528
free energy = -0.110155647853E+03 energy without entropy= -0.110143231387E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 1110.91176 1878.19695 238.99170 295.80371 -472.49775 -186.41539
Hartree 1725.69707 2289.76638 1117.01585 198.87542 -366.18172 -174.46182
E(xc) -214.18259 -213.23905 -214.62670 0.52128 -0.17331 0.02817
Local -3396.12714 -4715.54399 -1946.65696 -490.19123 833.07489 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 879.66318 -7.02143 9.38040 -7.87456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.8072329 -1.3459663 -2.3498235 -1.9182086 0.6961127 -0.9576577
in kB -0.1077775 -0.1797064 -0.3137362 -0.2561092 0.0929413 -0.1278614
external PRESSURE = -0.2004067 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.572E-04 0.270E-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 -.126E-03 0.221E-03
-.112E+03 -.158E+03 0.180E+01 0.113E+03 0.160E+03 -.134E+01 0.271E+00 -.715E+00 -.142E-01 0.398E-04 0.829E-04 0.860E-04
0.113E+03 0.133E+03 -.993E+02 -.120E+03 -.135E+03 0.102E+03 0.640E+01 0.150E+01 -.253E+01 -.121E-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 0.667E-03 -.652E-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 -.406E-03 0.924E-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 -.223E-04 0.384E-05 0.687E-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 0.158E-04 0.640E-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 -.820E-05 0.868E-04 -.378E-04
0.276E+02 -.190E+02 -.701E+02 -.288E+02 0.231E+02 0.740E+02 0.110E+01 -.420E+01 -.367E+01 0.340E-04 0.909E-06 -.558E-04
0.672E+02 0.305E+02 0.293E+02 -.714E+02 -.304E+02 -.332E+02 0.438E+01 -.160E+00 0.372E+01 0.436E-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 0.272E-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 0.668E-04 -.125E-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 0.921E-04 0.473E-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 0.468E-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 0.445E-05
0.670E+01 -.623E+02 0.466E+02 -.456E+01 0.662E+02 -.511E+02 -.230E+01 -.335E+01 0.424E+01 -.120E-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 -.219E-03 0.450E-03 0.511E-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 -.136E-03 0.633E-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 0.291E-04 -.148E-03 0.438E-03
-----------------------------------------------------------------------------------------------
-.287E+02 -.648E+02 -.144E+02 -.568E-13 0.711E-13 0.426E-13 0.287E+02 0.648E+02 0.144E+02 -.331E-04 0.802E-03 0.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24329 9.78069 10.57565 -0.033362 -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 -0.859089 0.237467
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 0.014756
23.72247 9.06514 9.83743 0.570571 0.700260 -0.105294
4.66721 10.09019 10.18874 -0.606476 0.460479 0.011445
-----------------------------------------------------------------------------------
total drift: 0.001341 0.019808 -0.016887
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.1556478527 eV
energy without entropy= -110.1432313872 energy(sigma->0) = -110.15150903
d Force = 0.1805353E-01[-0.279E-03, 0.364E-01] d Energy = 0.1888462E-01-0.831E-03
d Force =-0.5906635E+01[-0.591E+01,-0.590E+01] d Ewald =-0.5906700E+01 0.651E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9267892E-01 (-0.4158181E+01)
number of electron 54.0000021 magnetization 1.7817639
augmentation part 2.3807214 magnetization 0.4488476
free energy = -0.110248318668E+03 energy without entropy= -0.110207005904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3451940E-01 (-0.1310976E+00)
number of electron 54.0000024 magnetization 1.7906612
augmentation part 2.3312404 magnetization -0.0587462
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4379
0.4379
free energy = -0.110213799271E+03 energy without entropy= -0.110224736539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8310109E-01 (-0.1610904E-01)
number of electron 54.0000024 magnetization 1.7979264
augmentation part 2.3441726 magnetization 0.0065674
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5821
0.5821 0.5821
free energy = -0.110296900366E+03 energy without entropy= -0.110322994238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2921803E-02 (-0.4671763E-02)
number of electron 54.0000023 magnetization 1.8009812
augmentation part 2.3564015 magnetization 0.1290467
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6539
0.6230 0.6693 0.6693
free energy = -0.110293978562E+03 energy without entropy= -0.110286164755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6462035E-02 (-0.6474704E-03)
number of electron 54.0000022 magnetization 1.7938953
augmentation part 2.3716445 magnetization 0.3271519
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
0.9358 0.6898 0.6898 0.4864
free energy = -0.110300440597E+03 energy without entropy= -0.110270377676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3643982E-03 (-0.1667604E-02)
number of electron 54.0000024 magnetization 1.7980319
augmentation part 2.3484218 magnetization 0.0670295
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9163
2.0301 0.9967 0.5533 0.5533 0.4481
free energy = -0.110300804996E+03 energy without entropy= -0.110309525086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1056804E-02 (-0.7090536E-03)
number of electron 54.0000023 magnetization 1.7990121
augmentation part 2.3551166 magnetization 0.1368973
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 = -0.110301861799E+03 energy without entropy= -0.110295143697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1073027E-02 (-0.1517222E-03)
number of electron 54.0000023 magnetization 1.7977849
augmentation part 2.3618822 magnetization 0.2154852
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9183
2.2777 0.9344 0.9344 0.5262 0.5262 0.7317 0.4976
free energy = -0.110302934826E+03 energy without entropy= -0.110285658001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1219321E-02 (-0.4136329E-04)
number of electron 54.0000023 magnetization 1.7975201
augmentation part 2.3586271 magnetization 0.1818857
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 0.5121
free energy = -0.110304154147E+03 energy without entropy= -0.110291410633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5714380E-03 (-0.2533998E-04)
number of electron 54.0000023 magnetization 1.7976381
augmentation part 2.3585570 magnetization 0.1796544
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 0.4547
free energy = -0.110304725585E+03 energy without entropy= -0.110292366084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1466469E-04 (-0.2770781E-05)
number of electron 54.0000023 magnetization 1.7976258
augmentation part 2.3589053 magnetization 0.1832299
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 0.5413
free energy = -0.110304740250E+03 energy without entropy= -0.110291871180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1359402E-03 (-0.2115414E-05)
number of electron 54.0000023 magnetization 1.7976247
augmentation part 2.3590038 magnetization 0.1838281
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0077
2.3024 1.4542 1.4542 1.0830 1.0830 0.5273 0.5273 0.8281 0.4968 0.6645
0.6645
free energy = -0.110304604310E+03 energy without entropy= -0.110291663414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4751440E-04 (-0.1924868E-06)
number of electron 54.0000023 magnetization 1.7974106
augmentation part 2.3590095 magnetization 0.1836477
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
1.9125 1.9125 2.3940 1.3247 1.3247 0.5274 0.5274 0.9101 0.7196 0.7196
0.4978 0.6128
free energy = -0.110304651824E+03 energy without entropy= -0.110291706201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2606011E-03 (-0.8574240E-05)
number of electron 54.0000023 magnetization 1.7972403
augmentation part 2.3587412 magnetization 0.1807117
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
2.1245 2.1245 2.4166 1.3728 1.3728 0.5274 0.5274 0.7780 0.7780 0.7750
0.6207 0.4982 0.5302
free energy = -0.110304912425E+03 energy without entropy= -0.110292387260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5486255E-04 (-0.3098113E-04)
number of electron 54.0000023 magnetization 1.7971267
augmentation part 2.3586844 magnetization 0.1800696
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
2.1450 2.1450 2.4234 1.4714 1.4714 0.5274 0.5274 0.7677 0.7677 0.4978
0.7804 0.7804 0.8016 0.6199
free energy = -0.110304967288E+03 energy without entropy= -0.110292510074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2295373E-03 (-0.8037120E-05)
number of electron 54.0000023 magnetization 1.7970117
augmentation part 2.3586957 magnetization 0.1797757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
2.1229 2.1229 2.4096 1.4822 1.4822 1.1247 1.1247 0.5274 0.5274 0.8716
0.7241 0.7241 0.4978 0.6106 0.5991
free energy = -0.110305196825E+03 energy without entropy= -0.110292768543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1492839E-03 (-0.4261120E-05)
number of electron 54.0000023 magnetization 1.7967881
augmentation part 2.3587043 magnetization 0.1795420
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
2.0558 2.0558 2.3568 2.3568 1.6753 1.2928 1.2928 0.5274 0.5274 0.9918
0.8324 0.4979 0.6817 0.6817 0.6554 0.6212
free energy = -0.110305346109E+03 energy without entropy= -0.110292920060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1938833E-03 (-0.5538462E-05)
number of electron 54.0000023 magnetization 1.7967283
augmentation part 2.3587978 magnetization 0.1802063
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
2.0643 2.0643 2.8546 2.4920 1.4061 1.4061 1.2008 1.2008 0.5274 0.5274
0.8809 0.4979 0.6644 0.6644 0.7045 0.7045 0.6032
free energy = -0.110305539992E+03 energy without entropy= -0.110293013845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 19) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8869166E-04 (-0.5069699E-06)
number of electron 54.0000023 magnetization 1.7966703
augmentation part 2.3587860 magnetization 0.1800577
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
3.1217 2.0634 2.0634 2.4635 1.5844 1.2777 1.2777 1.2494 0.5274 0.5274
0.8372 0.8372 0.4979 0.7521 0.6446 0.6446 0.6377 0.6011
free energy = -0.110305628684E+03 energy without entropy= -0.110293119878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3292341E-04 (-0.7243114E-07)
number of electron 54.0000023 magnetization 1.7965261
augmentation part 2.3587728 magnetization 0.1797795
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
2.0654 2.0654 3.0625 2.2381 1.7410 1.7410 1.7344 0.5274 0.5274 1.0486
1.0486 0.9711 0.4979 0.7401 0.7401 0.6661 0.6661 0.6337 0.6134
free energy = -0.110305661607E+03 energy without entropy= -0.110293172046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 21) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6249013E-04 (-0.7232791E-06)
number of electron 54.0000023 magnetization 1.7964550
augmentation part 2.3587589 magnetization 0.1796179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
3.3241 2.0652 2.0652 2.7542 1.8514 1.8514 1.3253 1.3253 1.1558 0.5274
0.5274 0.9230 0.8284 0.8284 0.4979 0.6540 0.6540 0.6873 0.6054 0.6245
free energy = -0.110305724097E+03 energy without entropy= -0.110293249085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 22) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2514364E-04 (-0.9025739E-07)
number of electron 54.0000023 magnetization 1.7963659
augmentation part 2.3587506 magnetization 0.1794311
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
3.5479 2.0650 2.0650 2.8833 1.8137 1.8137 1.5047 1.5047 0.5274 0.5274
1.0351 1.0351 0.8715 0.8715 0.4979 0.6682 0.6682 0.7449 0.6840 0.6034
0.6034
free energy = -0.110305749241E+03 energy without entropy= -0.110293286726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 23) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2273322E-04 (-0.6616063E-07)
number of electron 54.0000023 magnetization 1.7962940
augmentation part 2.3587561 magnetization 0.1793886
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3830
5.6291 2.0649 2.0649 2.7289 2.2301 2.2301 1.4833 1.4833 1.2226 1.2226
0.5274 0.5274 0.8837 0.8837 0.8135 0.4979 0.6598 0.6598 0.6986 0.6986
0.6084 0.6084
free energy = -0.110305771974E+03 energy without entropy= -0.110293305113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 24) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1396853E-04 (-0.4607438E-07)
number of electron 54.0000023 magnetization 1.7962628
augmentation part 2.3587649 magnetization 0.1794271
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
6.4763 2.0646 2.0646 2.7883 2.2189 2.2189 1.4315 1.4315 1.4655 1.2246
0.5274 0.5274 0.9710 0.9710 0.8260 0.8260 0.4979 0.6588 0.6588 0.7143
0.6406 0.6007 0.6007
free energy = -0.110305785943E+03 energy without entropy= -0.110293309189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 25) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4652542E-05 (-0.1632431E-07)
number of electron 54.0000023 magnetization 1.7962628
augmentation part 2.3587649 magnetization 0.1794271
free energy = -0.110305790595E+03 energy without entropy= -0.110293311763E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -10.9877 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 -0.6330 -0.00000
32 -0.4957 -0.00000
33 -0.2455 -0.00000
34 -0.2380 -0.00000
35 -0.0360 -0.00000
36 0.1034 -0.00000
37 0.1504 -0.00000
38 0.2040 -0.00000
39 0.2559 -0.00000
40 0.3150 -0.00000
41 0.3291 -0.00000
42 0.3843 -0.00000
43 0.4142 -0.00000
44 0.4342 -0.00000
45 0.4458 -0.00000
46 0.5299 -0.00000
47 0.5399 -0.00000
48 0.5517 -0.00000
49 0.5704 0.00000
50 0.5977 0.00000
51 0.6378 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 -14.9198 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 -0.1752 -0.00000
34 -0.0993 -0.00000
35 0.0058 -0.00000
36 0.1668 -0.00000
37 0.2260 -0.00000
38 0.2685 -0.00000
39 0.3139 -0.00000
40 0.3541 -0.00000
41 0.3807 -0.00000
42 0.4345 -0.00000
43 0.4465 -0.00000
44 0.4751 -0.00000
45 0.4929 -0.00000
46 0.5510 -0.00000
47 0.5896 0.00000
48 0.5927 0.00000
49 0.5976 0.00000
50 0.6226 0.00000
51 0.6527 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 1110.54728 1864.33693 234.93774 285.73926 -467.18781 -194.03750
Hartree 1727.51997 2273.02302 1112.72043 189.50418 -359.58532 -176.46771
E(xc) -214.00328 -213.02581 -214.46806 0.50582 -0.15830 0.03962
Local -3397.09835 -4684.90125 -1939.12664 -470.82456 820.54009 377.13098
n-local -84.98143 -85.37865 -93.01365 0.22858 -3.88566 -0.48513
augment 12.58033 12.54068 15.77179 -0.01177 0.90810 -0.44699
Kinetic 842.85684 829.14645 879.46291 -7.41497 9.25880 -6.49689
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6344897 -3.3144804 -2.7713343 -2.2734492 -0.1101038 -0.7636179
in kB -0.2182285 -0.4425321 -0.3700141 -0.3035391 -0.0147005 -0.1019543
external PRESSURE = -0.3435916 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.148E-04 0.709E-04 0.381E-04
-.108E+03 0.339E+02 0.983E+02 0.109E+03 -.364E+02 -.984E+02 -.169E+01 0.307E+01 0.241E+00 -.123E-04 0.465E-05 0.347E-04
-.109E+03 -.151E+03 0.266E+01 0.109E+03 0.151E+03 -.265E+01 0.278E-01 -.117E+01 -.574E+00 -.176E-04 -.293E-04 0.115E-04
0.113E+03 0.132E+03 -.993E+02 -.119E+03 -.134E+03 0.102E+03 0.647E+01 0.154E+01 -.254E+01 -.774E-04 0.243E-04 0.522E-04
-.591E+02 -.109E+03 0.555E+01 0.608E+02 0.114E+03 -.454E+01 -.205E+01 -.397E+01 -.401E+00 0.166E-04 -.746E-08 0.117E-03
0.131E+03 -.180E+03 -.209E+02 -.134E+03 0.187E+03 0.213E+02 0.263E+01 -.650E+01 -.268E+00 -.364E-04 0.137E-04 0.326E-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 -.789E-05 0.296E-05 0.222E-05
-.496E+01 -.644E+02 0.337E+02 0.412E+01 0.681E+02 -.364E+02 0.974E+00 -.439E+01 0.289E+01 0.189E-06 -.751E-05 0.236E-05
-.494E+02 -.289E+02 -.468E+02 0.527E+02 0.298E+02 0.517E+02 -.321E+01 -.897E+00 -.476E+01 -.777E-05 -.624E-05 -.880E-05
0.977E+01 0.713E+02 -.428E+02 -.943E+01 -.767E+02 0.457E+02 -.145E+00 0.509E+01 -.289E+01 -.919E-05 -.461E-05 0.378E-05
0.277E+02 -.189E+02 -.697E+02 -.290E+02 0.230E+02 0.736E+02 0.116E+01 -.418E+01 -.369E+01 -.423E-05 0.135E-04 0.187E-05
0.664E+02 0.305E+02 0.300E+02 -.707E+02 -.305E+02 -.340E+02 0.436E+01 -.194E+00 0.381E+01 -.111E-04 0.146E-05 0.565E-05
-.601E+02 0.901E+01 0.327E+01 0.655E+02 -.107E+02 -.354E+01 -.510E+01 0.160E+01 0.242E+00 -.218E-05 -.152E-04 0.561E-05
0.619E+01 -.367E+02 0.548E+02 -.695E+01 0.392E+02 -.598E+02 0.776E+00 -.237E+01 0.473E+01 -.157E-04 0.112E-04 -.195E-04
0.398E+01 -.475E+02 -.430E+02 -.445E+01 0.505E+02 0.465E+02 0.544E+00 -.339E+01 -.382E+01 -.172E-04 0.558E-05 0.164E-04
0.827E+02 -.181E+02 0.385E+01 -.891E+02 0.180E+02 -.419E+01 0.586E+01 0.446E+00 0.466E+00 0.402E-04 -.221E-05 0.248E-05
0.170E+01 -.483E+02 -.661E+02 -.419E+00 0.505E+02 0.709E+02 -.170E+01 -.190E+01 -.488E+01 -.223E-05 -.949E-05 -.936E-05
0.569E+01 -.618E+02 0.460E+02 -.385E+01 0.652E+02 -.499E+02 -.219E+01 -.320E+01 0.402E+01 -.117E-04 -.771E-05 0.159E-04
-.202E+03 0.210E+03 0.297E+02 0.228E+03 -.235E+03 -.401E+02 -.258E+02 0.260E+02 0.102E+02 -.877E-05 0.391E-04 0.982E-04
0.136E+03 0.159E+03 -.161E+02 -.161E+03 -.194E+03 0.190E+02 0.247E+02 0.344E+02 -.283E+01 -.115E-03 -.970E-04 0.355E-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 -.194E-03 0.221E-03 0.718E-04
-----------------------------------------------------------------------------------------------
-.283E+02 -.681E+02 -.124E+02 -.853E-13 -.213E-12 0.284E-13 0.283E+02 0.682E+02 0.124E+02 -.508E-03 0.229E-03 0.510E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23174 9.78802 10.54128 -0.729666 -0.319544 0.077392
6.80530 11.11371 9.29218 0.085636 0.547776 0.085441
7.24045 12.35105 9.64705 0.034897 -0.545558 -0.560892
4.72288 7.89322 11.37248 0.329415 -0.125135 -0.018883
24.53593 10.17164 9.72922 -0.359223 0.369130 0.609000
4.15633 11.42926 10.33182 -0.036307 0.446727 0.142851
6.09673 11.05578 8.45108 0.403188 -0.057040 -0.314188
7.03322 13.26609 9.03692 0.132821 -0.735874 0.261924
7.83705 12.51987 10.54219 0.042558 -0.006625 0.193023
4.75961 6.94500 11.90415 0.194385 -0.352133 0.048588
4.52315 8.70128 12.08649 -0.060165 -0.104798 0.253197
3.90335 7.91136 10.64670 0.068112 -0.182795 -0.145724
25.59182 9.84527 9.68032 0.347332 -0.081947 -0.029537
24.37962 10.66793 8.75090 0.010685 0.147152 -0.224219
24.42516 10.92499 10.56380 0.074050 -0.314249 -0.379996
3.07634 11.36157 10.25254 -0.504408 0.423279 0.122262
4.49521 11.81295 11.31350 -0.420430 0.367540 -0.117856
4.58193 12.06113 9.53513 -0.357082 0.255545 0.102947
6.02493 8.10549 10.71899 0.088991 0.769129 -0.167620
23.73869 9.07724 9.82970 -0.067285 -0.121461 0.010673
4.61406 10.11326 10.19456 0.722497 -0.379119 0.051617
-----------------------------------------------------------------------------------
total drift: -0.012643 0.025433 0.001602
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.3057905952 eV
energy without entropy= -110.2933117632 energy(sigma->0) = -110.30163098
d Force = 0.1516993E+00[-0.318E-02, 0.307E+00] d Energy = 0.1501427E+00 0.156E-02
d Force = 0.1827335E+02[ 0.182E+02, 0.184E+02] d Ewald = 0.1827840E+02-0.505E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.150143 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) :-0.1992224E-04 (-0.4680988E-03)
number of electron 54.0000022 magnetization 1.7963885
augmentation part 2.3585350 magnetization 0.1772351
free energy = -0.110305805865E+03 energy without entropy= -0.110293657503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.3373773E-05 (-0.1284173E-04)
number of electron 54.0000022 magnetization 1.7962787
augmentation part 2.3591156 magnetization 0.1827899
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3578
0.3578
free energy = -0.110305802491E+03 energy without entropy= -0.110292744954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6361899E-05 (-0.1459222E-05)
number of electron 54.0000022 magnetization 1.7962787
augmentation part 2.3591156 magnetization 0.1827899
free energy = -0.110305808853E+03 energy without entropy= -0.110293084899E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -0.0341 -0.00000
36 0.1053 -0.00000
37 0.1473 -0.00000
38 0.2062 -0.00000
39 0.2577 -0.00000
40 0.3189 -0.00000
41 0.3324 -0.00000
42 0.3874 -0.00000
43 0.4217 -0.00000
44 0.4428 -0.00000
45 0.4503 -0.00000
46 0.5365 -0.00000
47 0.5447 -0.00000
48 0.5557 -0.00000
49 0.5709 0.00000
50 0.5990 0.00000
51 0.6356 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 -25.9229 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 -15.5618 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 -0.4180 -0.00000
33 -0.1780 -0.00000
34 -0.1051 -0.00000
35 0.0016 -0.00000
36 0.1710 -0.00000
37 0.2233 -0.00000
38 0.2682 -0.00000
39 0.3110 -0.00000
40 0.3506 -0.00000
41 0.3772 -0.00000
42 0.4295 -0.00000
43 0.4442 -0.00000
44 0.4718 -0.00000
45 0.4860 -0.00000
46 0.5526 -0.00000
47 0.5873 0.00000
48 0.5900 0.00000
49 0.5973 0.00000
50 0.6212 0.00000
51 0.6561 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 1110.55205 1864.48293 234.97939 285.84186 -467.24486 -193.95662
Hartree 1727.54336 2273.16232 1112.73171 189.60523 -359.65241 -176.45073
E(xc) -214.00448 -213.02743 -214.46874 0.50603 -0.15839 0.03963
Local -3397.13654 -4685.18201 -1939.14767 -471.02248 820.68013 377.03538
n-local -84.98756 -85.38151 -93.02931 0.22958 -3.88483 -0.48212
augment 12.58215 12.54195 15.77311 -0.01265 0.90741 -0.44697
Kinetic 842.89048 829.17608 879.47052 -7.41942 9.25360 -6.50781
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6163850 -3.2835276 -2.7468553 -2.2718582 -0.0993588 -0.7692271
in kB -0.2158113 -0.4383995 -0.3667458 -0.3033266 -0.0132659 -0.1027032
external PRESSURE = -0.3403188 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.439E-02 0.566E-03 0.514E-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 0.296E-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 -.342E-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 0.699E-02 0.302E-02 -.698E-03
-.591E+02 -.109E+03 0.557E+01 0.608E+02 0.114E+03 -.456E+01 -.205E+01 -.397E+01 -.401E+00 0.846E-02 0.131E-01 -.189E-03
0.132E+03 -.180E+03 -.209E+02 -.134E+03 0.187E+03 0.213E+02 0.262E+01 -.651E+01 -.268E+00 -.556E-03 -.246E-02 0.227E-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 0.977E-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 -.723E-03 0.373E-03
-.494E+02 -.289E+02 -.468E+02 0.527E+02 0.298E+02 0.517E+02 -.321E+01 -.895E+00 -.476E+01 -.485E-03 -.129E-02 0.133E-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 0.844E-03 -.395E-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 0.655E-03 -.364E-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 0.410E-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 0.791E-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 0.728E-03 0.233E-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 0.576E-03 0.307E-02 0.206E-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 0.921E-03 -.369E-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 0.427E-03 -.335E-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 -.258E-03 0.279E-04 0.515E-03
-.202E+03 0.210E+03 0.297E+02 0.228E+03 -.235E+03 -.402E+02 -.258E+02 0.260E+02 0.102E+02 0.557E-02 0.925E-02 0.962E-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 -.833E-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 0.780E-02
-----------------------------------------------------------------------------------------------
-.284E+02 -.681E+02 -.124E+02 0.284E-13 0.568E-13 0.284E-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 -0.723645 -0.319989 0.072091
6.80486 11.11423 9.29248 0.079706 0.529517 0.076397
7.24014 12.35116 9.64701 0.044641 -0.530520 -0.550610
4.72280 7.89332 11.37242 0.328064 -0.124890 -0.018659
24.53605 10.17180 9.72921 -0.364383 0.353875 0.604645
4.15658 11.42913 10.33176 -0.039247 0.437890 0.141052
6.09649 11.05573 8.45100 0.406016 -0.056332 -0.308164
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 0.195176 -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 -0.145877
25.59191 9.84530 9.68039 0.345135 -0.081178 -0.029275
24.37957 10.66801 8.75091 0.010598 0.146927 -0.223210
24.42517 10.92485 10.56365 0.073474 -0.310462 -0.376089
3.07655 11.36158 10.25249 -0.502942 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 0.089754 0.766065 -0.165587
23.73852 9.07711 9.82978 -0.058621 -0.109277 0.009622
4.61462 10.11302 10.19450 0.711061 -0.370436 0.052241
-----------------------------------------------------------------------------------
total drift: -0.010981 0.024106 0.001644
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.3058088531 eV
energy without entropy= -110.2930848990 energy(sigma->0) = -110.30156754
d Force = 0.1768772E-04[ 0.169E-05, 0.337E-04] d Energy = 0.1825783E-04-0.570E-06
d Force =-0.1924097E+00[-0.192E+00,-0.192E+00] d Ewald =-0.1924097E+00 0.574E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9701896E-01 (-0.1177244E+01)
number of electron 54.0000043 magnetization 1.7839965
augmentation part 2.3762558 magnetization 0.3274269
free energy = -0.110402821454E+03 energy without entropy= -0.110370249449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2920986E-01 (-0.3316103E-01)
number of electron 54.0000045 magnetization 1.7884106
augmentation part 2.3489474 magnetization 0.0406939
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3932
0.3932
free energy = -0.110373611592E+03 energy without entropy= -0.110392460090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3013919E-01 (-0.4527863E-02)
number of electron 54.0000045 magnetization 1.7950580
augmentation part 2.3523979 magnetization 0.0471297
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5651
0.5651 0.5651
free energy = -0.110403750782E+03 energy without entropy= -0.110408093943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1051168E-01 (-0.3241885E-02)
number of electron 54.0000041 magnetization 1.7881050
augmentation part 2.3922029 magnetization 0.5275529
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
1.0847 0.3633 0.3633
free energy = -0.110414262460E+03 energy without entropy= -0.110367944292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1670252E-01 (-0.1650079E-02)
number of electron 54.0000044 magnetization 1.7871357
augmentation part 2.3624339 magnetization 0.1750184
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8586
1.8725 0.8515 0.3552 0.3552
free energy = -0.110397559936E+03 energy without entropy= -0.110383001165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1089913E-01 (-0.2626378E-03)
number of electron 54.0000044 magnetization 1.7864999
augmentation part 2.3633832 magnetization 0.1728916
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
2.1824 0.3559 0.3559 0.9635 0.7307
free energy = -0.110408459070E+03 energy without entropy= -0.110393753440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1462249E-02 (-0.4873198E-04)
number of electron 54.0000043 magnetization 1.7854470
augmentation part 2.3653189 magnetization 0.1947661
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 = -0.110409921319E+03 energy without entropy= -0.110392097376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1948153E-03 (-0.1025731E-04)
number of electron 54.0000044 magnetization 1.7846852
augmentation part 2.3639445 magnetization 0.1805464
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9447
2.3419 1.0776 1.0776 0.3540 0.3540 0.7040 0.7040
free energy = -0.110410116135E+03 energy without entropy= -0.110394090984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2970332E-03 (-0.4304515E-05)
number of electron 54.0000044 magnetization 1.7844342
augmentation part 2.3637543 magnetization 0.1772460
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9072
2.3308 1.0894 1.0894 0.3540 0.3540 0.7128 0.7128 0.6145
free energy = -0.110410413168E+03 energy without entropy= -0.110394767581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1308722E-03 (-0.9024574E-06)
number of electron 54.0000044 magnetization 1.7839224
augmentation part 2.3638974 magnetization 0.1780659
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0432
2.3007 1.5643 1.5643 0.3540 0.3540 0.9369 0.9369 0.7310 0.6465
free energy = -0.110410544040E+03 energy without entropy= -0.110394713027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2224776E-03 (-0.1856947E-05)
number of electron 54.0000043 magnetization 1.7824261
augmentation part 2.3640298 magnetization 0.1778331
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
2.3370 2.2392 2.2392 0.3540 0.3540 0.9797 0.9797 0.8658 0.7564 0.6236
free energy = -0.110410766518E+03 energy without entropy= -0.110394767175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4319048E-03 (-0.4061711E-05)
number of electron 54.0000043 magnetization 1.7825223
augmentation part 2.3640913 magnetization 0.1779165
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
2.4180 1.9411 1.9411 1.4033 1.1703 0.3540 0.3540 0.8261 0.8261 0.6876
0.6271
free energy = -0.110411198422E+03 energy without entropy= -0.110395183926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.1996636E-04 (-0.3105427E-05)
number of electron 54.0000043 magnetization 1.7824972
augmentation part 2.3640423 magnetization 0.1773151
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
2.4653 1.8474 1.8474 1.6452 0.3540 0.3540 1.0947 0.9498 0.9498 0.7243
0.7243 0.6151
free energy = -0.110411178456E+03 energy without entropy= -0.110395242162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5850974E-05 (-0.4194731E-06)
number of electron 54.0000043 magnetization 1.7824972
augmentation part 2.3640423 magnetization 0.1773151
free energy = -0.110411184307E+03 energy without entropy= -0.110395235693E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 0.2280 -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 0.4694 -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 0.6472 -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 1106.33803 1866.27914 233.36495 282.96139 -463.92485 -198.01520
Hartree 1727.69328 2267.90518 1112.39600 185.24987 -357.87785 -178.20254
E(xc) -214.03383 -213.02204 -214.45346 0.51224 -0.15002 0.03730
Local -3394.29909 -4680.51931 -1937.53337 -462.87653 816.09327 382.44073
n-local -84.73731 -85.03564 -93.05265 0.10664 -3.85124 -0.56392
augment 12.69781 12.56242 15.82302 -0.03790 0.86828 -0.41557
Kinetic 843.37395 828.14645 879.39541 -7.56264 8.75827 -5.80162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0230165 -2.7396547 -3.1159578 -1.6469261 -0.0841249 -0.5208163
in kB -0.2701026 -0.3657844 -0.4160264 -0.2198890 -0.0112319 -0.0695367
external PRESSURE = -0.3506378 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.267E-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 -.563E-03 -.395E-02 0.281E-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 0.904E-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 -.590E-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 -.519E-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 0.000E+00 0.995E-13 -.284E-13 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 -0.233089 0.167136 0.195698
6.82839 11.10066 9.27945 -0.084190 0.238501 0.270098
7.25684 12.33296 9.63567 0.256373 -0.364327 0.030862
4.73442 7.88542 11.37476 0.095061 -0.129990 0.058488
24.52108 10.17235 9.74429 0.448844 0.350951 -0.277916
4.14310 11.44618 10.33780 -0.168826 0.181319 0.007789
6.11866 11.05684 8.44752 0.271132 -0.088077 -0.533716
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 -0.148906 -0.083059
4.51886 8.69118 12.09657 0.004773 -0.241887 0.127958
3.91473 7.90428 10.64073 0.177219 -0.215071 -0.001031
25.59560 9.84200 9.67612 -0.065438 0.104814 0.034803
24.38242 10.66768 8.74491 0.044550 0.051149 0.125220
24.42663 10.92411 10.56188 -0.035855 -0.079859 -0.042661
3.05379 11.37110 10.25817 -0.161379 0.429856 0.135240
4.47711 11.84003 11.31997 -0.387963 0.226086 -0.198915
4.56488 12.07945 9.53443 -0.364592 0.123430 0.191511
6.03014 8.12406 10.72123 0.018581 0.303097 -0.140275
23.74571 9.08088 9.82591 -0.390769 -0.425760 0.150582
4.60369 10.11627 10.19886 0.319156 0.143995 0.001022
-----------------------------------------------------------------------------------
total drift: -0.006960 0.020553 0.003082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.4111843070 eV
energy without entropy= -110.3952356932 energy(sigma->0) = -110.40586810
d Force = 0.1061465E+00[ 0.571E-01, 0.155E+00] d Energy = 0.1053755E+00 0.771E-03
d Force = 0.4033063E+01[ 0.411E+01, 0.395E+01] d Ewald = 0.4032123E+01 0.940E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.105375 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 = 0.79599) maximal distance =0.04474829
next E = -110.428972 (d E = -0.12316)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1298982E-01 (-0.4669945E+00)
number of electron 54.0000041 magnetization 1.7743955
augmentation part 2.3751274 magnetization 0.2700358
free energy = -0.110424168273E+03 energy without entropy= -0.110395726067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1213244E-01 (-0.1298828E-01)
number of electron 54.0000043 magnetization 1.7776075
augmentation part 2.3560668 magnetization 0.0687177
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3795
0.3795
free energy = -0.110412035829E+03 energy without entropy= -0.110415278343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1093231E-01 (-0.1908722E-02)
number of electron 54.0000042 magnetization 1.7810917
augmentation part 2.3614959 magnetization 0.1114089
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6288
0.6288 0.6288
free energy = -0.110422968143E+03 energy without entropy= -0.110414180694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6110404E-02 (-0.1256270E-02)
number of electron 54.0000040 magnetization 1.7763782
augmentation part 2.3862779 magnetization 0.4147870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
1.1377 0.3707 0.3707
free energy = -0.110429078547E+03 energy without entropy= -0.110388802469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9640976E-02 (-0.7146968E-03)
number of electron 54.0000042 magnetization 1.7752751
augmentation part 2.3661840 magnetization 0.1732420
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8671
1.9087 0.8368 0.3616 0.3616
free energy = -0.110419437571E+03 energy without entropy= -0.110402306249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6313640E-02 (-0.1105285E-03)
number of electron 54.0000042 magnetization 1.7745414
augmentation part 2.3665961 magnetization 0.1678412
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9263
2.1931 0.3620 0.3620 0.9648 0.7498
free energy = -0.110425751211E+03 energy without entropy= -0.110409070138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8219193E-03 (-0.2091481E-04)
number of electron 54.0000042 magnetization 1.7737717
augmentation part 2.3677196 magnetization 0.1806011
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 = -0.110426573130E+03 energy without entropy= -0.110408130859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1843991E-03 (-0.4364560E-05)
number of electron 54.0000042 magnetization 1.7733716
augmentation part 2.3671850 magnetization 0.1754159
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8891
2.2957 0.9585 0.9585 0.3609 0.3609 0.6448 0.6448
free energy = -0.110426757529E+03 energy without entropy= -0.110408940024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1382515E-03 (-0.1768141E-05)
number of electron 54.0000042 magnetization 1.7733159
augmentation part 2.3672360 magnetization 0.1755220
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8057
2.2888 0.9292 0.9292 0.6388 0.3607 0.3607 0.4689 0.4689
free energy = -0.110426895781E+03 energy without entropy= -0.110409049924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1567887E-04 (-0.1559043E-06)
number of electron 54.0000042 magnetization 1.7726403
augmentation part 2.3672566 magnetization 0.1750208
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
2.2786 1.6958 1.6958 0.3609 0.3609 0.9356 0.9356 0.7051 0.6358
free energy = -0.110426911460E+03 energy without entropy= -0.110409043358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2045540E-03 (-0.3286494E-05)
number of electron 54.0000042 magnetization 1.7714500
augmentation part 2.3673024 magnetization 0.1743205
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
2.2907 2.2907 2.3174 0.3609 0.3609 0.9313 0.9313 0.7722 0.6727 0.5253
free energy = -0.110427116014E+03 energy without entropy= -0.110409187462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2861555E-03 (-0.3505902E-05)
number of electron 54.0000042 magnetization 1.7712387
augmentation part 2.3673264 magnetization 0.1737715
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
2.3778 1.9854 1.9854 1.2408 1.2408 0.3609 0.3609 0.8019 0.8019 0.6503
0.6344
free energy = -0.110427402169E+03 energy without entropy= -0.110409507104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6647271E-04 (-0.3047990E-05)
number of electron 54.0000042 magnetization 1.7711264
augmentation part 2.3673347 magnetization 0.1735633
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
2.4677 1.9506 1.9506 1.6461 0.3609 0.3609 1.1081 0.9213 0.9213 0.6888
0.6888 0.6129
free energy = -0.110427468642E+03 energy without entropy= -0.110409581690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2234703E-04 (-0.5423584E-06)
number of electron 54.0000042 magnetization 1.7707641
augmentation part 2.3673349 magnetization 0.1732253
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
2.5118 2.0319 2.0319 1.6436 1.1300 1.0364 1.0364 0.3609 0.3609 0.7186
0.7186 0.6274 0.6274
free energy = -0.110427490989E+03 energy without entropy= -0.110409601222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7681011E-04 (-0.5598624E-06)
number of electron 54.0000042 magnetization 1.7699829
augmentation part 2.3673471 magnetization 0.1725480
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1820
2.6432 2.0683 2.0683 1.7921 1.5245 0.3609 0.3609 1.0443 1.0443 0.8182
0.8182 0.7430 0.6307 0.6307
free energy = -0.110427567799E+03 energy without entropy= -0.110409663291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 16) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1525308E-03 (-0.3587576E-06)
number of electron 54.0000042 magnetization 1.7692277
augmentation part 2.3673921 magnetization 0.1720701
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2339
3.0519 2.0786 2.0786 2.2994 1.3946 1.1430 1.1430 0.3609 0.3609 1.0792
0.7970 0.7970 0.6540 0.6540 0.6157
free energy = -0.110427720330E+03 energy without entropy= -0.110409777792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 17) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1186434E-03 (-0.3002064E-06)
number of electron 54.0000042 magnetization 1.7686780
augmentation part 2.3673929 magnetization 0.1713768
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
3.7578 2.0779 2.0779 2.4050 1.4013 1.4013 0.3609 0.3609 1.1139 1.1139
0.8502 0.8502 0.6784 0.6784 0.6338 0.6315
free energy = -0.110427838973E+03 energy without entropy= -0.110409913916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6969774E-04 (-0.1415826E-06)
number of electron 54.0000042 magnetization 1.7681777
augmentation part 2.3673744 magnetization 0.1706687
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3492
4.8163 2.0745 2.0745 2.4711 1.6970 1.5636 1.1511 1.1511 0.3609 0.3609
0.9422 0.8199 0.8199 0.6846 0.6846 0.6419 0.6231
free energy = -0.110427908671E+03 energy without entropy= -0.110410009442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5354787E-04 (-0.1102403E-06)
number of electron 54.0000042 magnetization 1.7678668
augmentation part 2.3673665 magnetization 0.1702803
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4019
5.7870 2.0751 2.0751 2.5747 1.9792 1.4979 1.2171 1.2171 0.3609 0.3609
0.9591 0.8897 0.8897 0.7143 0.7143 0.6132 0.6541 0.6541
free energy = -0.110427962219E+03 energy without entropy= -0.110410071944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2843929E-04 (-0.4513474E-07)
number of electron 54.0000042 magnetization 1.7676358
augmentation part 2.3673757 magnetization 0.1701235
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
6.5619 2.6050 2.0766 2.0766 1.9624 1.7915 1.1493 1.1493 0.3609 0.3609
1.0902 1.0902 0.8338 0.7960 0.7960 0.6652 0.6652 0.6166 0.6166
free energy = -0.110427990658E+03 energy without entropy= -0.110410090984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1795427E-04 (-0.2315537E-07)
number of electron 54.0000042 magnetization 1.7673863
augmentation part 2.3673768 magnetization 0.1698500
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
7.3191 2.0754 2.0754 2.5717 2.4098 1.9179 1.1965 1.1965 1.2795 0.3609
0.3609 0.9948 0.8825 0.8825 0.8480 0.7093 0.6807 0.6807 0.6169 0.6169
free energy = -0.110428008612E+03 energy without entropy= -0.110410111672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 22) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1694095E-04 (-0.1845525E-07)
number of electron 54.0000042 magnetization 1.7671862
augmentation part 2.3673770 magnetization 0.1696480
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
7.7216 3.0403 2.0756 2.0756 2.5832 1.7449 1.7449 1.1717 1.1717 0.3609
0.3609 1.0322 1.0322 0.8725 0.8232 0.8232 0.6648 0.6648 0.6748 0.6154
0.6154
free energy = -0.110428025553E+03 energy without entropy= -0.110410128834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 23) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1172652E-04 (-0.1000999E-07)
number of electron 54.0000042 magnetization 1.7670364
augmentation part 2.3673757 magnetization 0.1695083
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
8.0349 3.8308 2.0757 2.0757 2.5447 1.8364 1.8364 1.1737 1.1737 1.1340
1.1340 0.3609 0.3609 0.8552 0.8552 0.8432 0.8432 0.6685 0.6685 0.6540
0.6146 0.6146
free energy = -0.110428037280E+03 energy without entropy= -0.110410139502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 24) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7353093E-05 (-0.4566488E-08)
number of electron 54.0000042 magnetization 1.7670364
augmentation part 2.3673757 magnetization 0.1695083
free energy = -0.110428044633E+03 energy without entropy= -0.110410146571E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -10.5128 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
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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 1103.64434 1867.44765 232.26734 280.83915 -461.73291 -200.41308
Hartree 1727.72059 2264.49488 1112.17977 182.48191 -356.71047 -179.25454
E(xc) -214.05057 -213.01699 -214.43994 0.51698 -0.14406 0.03618
Local -3392.35191 -4677.43070 -1936.48952 -457.47859 813.06725 385.64085
n-local -84.57301 -84.80597 -93.09319 0.01028 -3.83492 -0.62521
augment 12.76650 12.56955 15.86111 -0.04914 0.84166 -0.39169
Kinetic 843.67551 827.49937 879.41959 -7.59492 8.40930 -5.32652
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2243951 -2.2980668 -3.3507008 -1.2743334 -0.1041576 -0.3340130
in kB -0.2969896 -0.3068259 -0.4473681 -0.1701423 -0.0139066 -0.0445957
external PRESSURE = -0.3503945 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.183E-04 0.736E-05
-.108E+03 0.392E+02 0.977E+02 0.110E+03 -.423E+02 -.975E+02 -.195E+01 0.313E+01 0.283E+00 0.679E-05 -.439E-05 0.492E-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 -.605E-04 -.340E-05
0.111E+03 0.136E+03 -.100E+03 -.117E+03 -.137E+03 0.103E+03 0.644E+01 0.178E+01 -.263E+01 0.467E-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 0.763E-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 0.490E-04 -.128E-04 0.295E-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 0.998E-05 -.833E-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 -.160E-05 -.149E-04 0.514E-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 0.666E-05 0.971E-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 0.141E-04 0.853E-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 0.573E-05 0.281E-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 0.205E-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 0.222E-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 0.581E-05 0.105E-05 0.278E-06
0.180E+01 -.483E+02 -.649E+02 -.537E+00 0.504E+02 0.694E+02 -.163E+01 -.198E+01 -.483E+01 0.959E-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 -.251E-05 0.637E-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 -.817E-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 0.197E-04
-----------------------------------------------------------------------------------------------
-.315E+02 -.695E+02 -.109E+02 -.171E-12 0.284E-13 0.284E-13 0.315E+02 0.695E+02 0.109E+02 0.248E-03 0.389E-04 0.117E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.19323 9.78161 10.51477 0.102095 0.496864 0.263951
6.84320 11.09211 9.27124 -0.188948 0.050026 0.390631
7.26736 12.32150 9.62852 0.387819 -0.253909 0.410256
4.74174 7.88045 11.37623 -0.047340 -0.132137 0.102991
24.51165 10.17270 9.75379 0.937829 0.352986 -0.834822
4.13460 11.45693 10.34161 -0.254213 0.036452 -0.071764
6.13264 11.05753 8.44534 0.184980 -0.105741 -0.676968
7.04220 13.22914 9.04842 0.079363 -0.307111 -0.167223
7.83297 12.52786 10.55414 -0.119607 -0.247015 -0.210099
4.78651 6.91782 11.90403 0.226512 -0.021955 -0.163182
4.51612 8.68472 12.10297 0.048463 -0.326993 0.047908
3.92203 7.89979 10.63694 0.243024 -0.235702 0.088751
25.59793 9.83992 9.67342 -0.291689 0.213291 0.078073
24.38421 10.66748 8.74112 0.062476 0.003352 0.329364
24.42755 10.92364 10.56077 -0.100302 0.075095 0.177622
3.03945 11.37709 10.26175 0.044567 0.436490 0.142915
4.46561 11.85733 11.32416 -0.369974 0.137066 -0.253090
4.55403 12.09115 9.53395 -0.371210 0.040103 0.249050
6.03346 8.13576 10.72271 -0.032340 -0.021184 -0.110684
23.75023 9.08326 9.82347 -0.604923 -0.640617 0.241776
4.59680 10.11832 10.20161 0.063417 0.450639 -0.035456
-----------------------------------------------------------------------------------
total drift: -0.001640 0.016426 0.006046
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.4280446329 eV
energy without entropy= -110.4101465710 energy(sigma->0) = -110.42207861
d Force = 0.1630868E-01[-0.334E-02, 0.360E-01] d Energy = 0.1686033E-01-0.552E-03
d Force = 0.2623175E+01[ 0.266E+01, 0.259E+01] d Ewald = 0.2622923E+01 0.251E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8665445E-01 (-0.1153642E+01)
number of electron 54.0000020 magnetization 1.7625575
augmentation part 2.3693282 magnetization 0.2257568
free energy = -0.110514691728E+03 energy without entropy= -0.110490556750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6010801E-02 (-0.2144335E-01)
number of electron 54.0000020 magnetization 1.7574008
augmentation part 2.3666655 magnetization 0.2332314
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8946
0.8946
free energy = -0.110520702529E+03 energy without entropy= -0.110495527226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4926301E-02 (-0.8553635E-03)
number of electron 54.0000022 magnetization 1.7589962
augmentation part 2.3553431 magnetization 0.0870013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5500
0.9000 0.1999
free energy = -0.110515776228E+03 energy without entropy= -0.110509547548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2123810E-02 (-0.4948903E-03)
number of electron 54.0000021 magnetization 1.7606169
augmentation part 2.3610920 magnetization 0.1371188
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9515
1.6845 0.7711 0.3991
free energy = -0.110517900038E+03 energy without entropy= -0.110503538939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5940726E-02 (-0.9130549E-03)
number of electron 54.0000019 magnetization 1.7558288
augmentation part 2.3796370 magnetization 0.3541163
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9377
2.0760 0.8246 0.4251 0.4251
free energy = -0.110523840764E+03 energy without entropy= -0.110486791962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4585334E-02 (-0.5478574E-03)
number of electron 54.0000021 magnetization 1.7559455
augmentation part 2.3600733 magnetization 0.1199072
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
2.2310 1.0940 0.7316 0.3821 0.3821
free energy = -0.110519255429E+03 energy without entropy= -0.110506757410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4963885E-02 (-0.6903900E-04)
number of electron 54.0000021 magnetization 1.7556267
augmentation part 2.3630102 magnetization 0.1532764
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 = -0.110524219314E+03 energy without entropy= -0.110507348215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5975272E-03 (-0.4591862E-04)
number of electron 54.0000021 magnetization 1.7555409
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 = -0.110524816842E+03 energy without entropy= -0.110505119057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2832526E-03 (-0.4161973E-05)
number of electron 54.0000021 magnetization 1.7555465
augmentation part 2.3646983 magnetization 0.1745660
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8499
2.2109 0.9296 0.9020 0.6400 0.3824 0.3824 0.6757 0.6757
free energy = -0.110525100094E+03 energy without entropy= -0.110505663973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.8477254E-04 (-0.3303663E-06)
number of electron 54.0000021 magnetization 1.7553432
augmentation part 2.3647361 magnetization 0.1748117
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0601
2.3015 1.5386 1.5386 1.0261 1.0261 0.3828 0.3828 0.6362 0.7083
free energy = -0.110525015322E+03 energy without entropy= -0.110505528129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1913526E-03 (-0.7743380E-05)
number of electron 54.0000021 magnetization 1.7544475
augmentation part 2.3649876 magnetization 0.1765377
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
2.3739 1.8866 1.8866 1.1426 1.1426 0.3829 0.3829 0.7803 0.6534 0.5884
free energy = -0.110525206674E+03 energy without entropy= -0.110505402790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 12) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3743883E-03 (-0.2525934E-04)
number of electron 54.0000021 magnetization 1.7537797
augmentation part 2.3648302 magnetization 0.1741934
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
2.4130 1.8816 1.8816 1.3468 1.3468 0.3829 0.3829 0.7944 0.7944 0.6864
0.6303
free energy = -0.110525581063E+03 energy without entropy= -0.110505991017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3161941E-03 (-0.7234266E-05)
number of electron 54.0000021 magnetization 1.7532774
augmentation part 2.3648186 magnetization 0.1735320
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
2.4360 1.8458 1.8458 1.4441 1.4441 0.3829 0.3829 0.9749 0.9749 0.6885
0.6592 0.5999
free energy = -0.110525897257E+03 energy without entropy= -0.110506322142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1853604E-03 (-0.9950058E-06)
number of electron 54.0000021 magnetization 1.7525289
augmentation part 2.3649149 magnetization 0.1737013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
2.4587 1.8257 1.8257 1.6846 1.6846 1.2895 0.3829 0.3829 0.9084 0.9084
0.7144 0.6358 0.6094
free energy = -0.110526082617E+03 energy without entropy= -0.110506392103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1816935E-03 (-0.5101886E-06)
number of electron 54.0000021 magnetization 1.7520714
augmentation part 2.3649580 magnetization 0.1736038
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
1.8446 1.8446 2.6271 2.2245 1.5159 1.5159 0.3829 0.3829 0.9644 0.9644
0.7339 0.6913 0.6221 0.6221
free energy = -0.110526264311E+03 energy without entropy= -0.110506530449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8735405E-04 (-0.2993910E-06)
number of electron 54.0000021 magnetization 1.7516023
augmentation part 2.3649862 magnetization 0.1734864
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
2.8171 1.8483 1.8483 2.1570 1.6349 1.6349 0.3829 0.3829 1.0105 0.9202
0.9202 0.7617 0.6638 0.6229 0.6229
free energy = -0.110526351665E+03 energy without entropy= -0.110506577163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7033465E-04 (-0.1457443E-06)
number of electron 54.0000021 magnetization 1.7507414
augmentation part 2.3649881 magnetization 0.1725800
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
3.0614 1.8457 1.8457 2.2027 1.9706 1.9706 0.3829 0.3829 0.9919 0.9919
1.0235 0.8784 0.7099 0.7099 0.6149 0.6149
free energy = -0.110526421999E+03 energy without entropy= -0.110506651876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1028962E-03 (-0.2872828E-06)
number of electron 54.0000021 magnetization 1.7503616
augmentation part 2.3649711 magnetization 0.1718626
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
4.1760 1.8456 1.8456 2.4214 2.0178 2.0178 1.1428 1.1428 0.3829 0.3829
0.9162 0.9162 0.8385 0.7167 0.6140 0.6140 0.6493
free energy = -0.110526524895E+03 energy without entropy= -0.110506793116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3672224E-04 (-0.8777247E-07)
number of electron 54.0000021 magnetization 1.7500694
augmentation part 2.3649654 magnetization 0.1714968
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
4.9920 1.8462 1.8462 2.4530 1.9523 1.9523 0.3829 0.3829 1.1671 1.1671
1.1033 0.9708 0.9708 0.7444 0.7444 0.6184 0.6184 0.6313
free energy = -0.110526561618E+03 energy without entropy= -0.110506837430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 20) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2393672E-04 (-0.4188849E-07)
number of electron 54.0000021 magnetization 1.7498036
augmentation part 2.3649660 magnetization 0.1712431
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
5.9426 1.8464 1.8464 2.4971 1.9776 1.9776 1.8748 0.3829 0.3829 1.0250
1.0250 1.0256 1.0256 0.8827 0.7235 0.7235 0.6196 0.6196 0.6364
free energy = -0.110526585554E+03 energy without entropy= -0.110506860084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1907644E-04 (-0.2501220E-07)
number of electron 54.0000021 magnetization 1.7496231
augmentation part 2.3649665 magnetization 0.1710736
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
6.7863 1.8464 1.8464 2.5630 2.1679 1.9104 1.9104 0.3829 0.3829 1.1548
1.1548 1.0865 1.0865 0.8558 0.8558 0.7118 0.6786 0.6166 0.6166 0.6397
free energy = -0.110526604631E+03 energy without entropy= -0.110506878011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 22) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1129939E-04 (-0.1015618E-07)
number of electron 54.0000021 magnetization 1.7494141
augmentation part 2.3649699 magnetization 0.1709037
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4927
7.2707 2.7450 1.8464 1.8464 2.4055 1.8119 1.8119 1.5008 1.3117 0.3829
0.3829 1.0939 1.0939 0.9176 0.9176 0.7436 0.7436 0.6139 0.6139 0.6495
0.6424
free energy = -0.110526615930E+03 energy without entropy= -0.110506884593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 23) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1112093E-04 (-0.7908658E-08)
number of electron 54.0000021 magnetization 1.7492406
augmentation part 2.3649688 magnetization 0.1707201
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
7.8748 3.3599 1.8464 1.8464 2.5431 1.9248 1.9248 1.7588 0.3829 0.3829
1.1196 1.1196 1.1021 1.1021 0.8835 0.8835 0.7533 0.7533 0.6453 0.6453
0.6133 0.6133
free energy = -0.110526627051E+03 energy without entropy= -0.110506897147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 24) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7931842E-05 (-0.5239032E-08)
number of electron 54.0000021 magnetization 1.7492406
augmentation part 2.3649688 magnetization 0.1707201
free energy = -0.110526634983E+03 energy without entropy= -0.110506905396E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -9.5647 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 -0.0855 -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 0.5285 -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 -9.1363 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 1102.91486 1856.83850 233.30998 273.50345 -460.12970 -203.42810
Hartree 1728.38859 2255.87092 1109.42489 179.44707 -355.08417 -180.97255
E(xc) -214.08663 -213.04042 -214.40999 0.51017 -0.13334 0.03392
Local -3392.53547 -4658.57625 -1934.42379 -447.89524 809.70767 390.28030
n-local -84.33578 -84.51063 -93.37899 0.07344 -3.89092 -0.75636
augment 12.74003 12.54862 15.88612 -0.02321 0.85818 -0.35942
Kinetic 843.66463 827.33625 879.44921 -7.18727 8.42706 -4.72566
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3056251 -2.5888737 -3.1984293 -1.5715826 -0.2452216 0.0721175
in kB -0.3078350 -0.3456529 -0.4270376 -0.2098295 -0.0327407 0.0096288
external PRESSURE = -0.3601752 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.192E-04 0.122E-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 -.239E-05 0.116E-05 0.469E-05
-.116E+03 -.147E+03 0.209E+01 0.116E+03 0.148E+03 -.153E+01 -.919E-02 -.767E+00 -.259E+00 -.142E-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 0.228E-04 0.845E-06 -.118E-04
-.568E+02 -.112E+03 0.292E+01 0.586E+02 0.116E+03 -.232E+01 -.138E+01 -.425E+01 -.113E+01 0.247E-04 0.429E-04 0.121E-05
0.127E+03 -.173E+03 -.204E+02 -.130E+03 0.180E+03 0.208E+02 0.260E+01 -.657E+01 -.457E+00 -.244E-05 0.276E-04 -.242E-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 0.226E-05
-.347E+01 -.658E+02 0.334E+02 0.237E+01 0.702E+02 -.365E+02 0.125E+01 -.466E+01 0.290E+01 -.928E-06 -.498E-05 0.956E-07
-.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 0.100E-05 0.793E-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 0.636E-05 -.639E-05 -.737E-05
0.650E+02 0.311E+02 0.307E+02 -.690E+02 -.311E+02 -.344E+02 0.418E+01 -.192E+00 0.381E+01 0.973E-05 -.202E-05 0.479E-05
-.590E+02 0.896E+01 0.429E+01 0.636E+02 -.104E+02 -.455E+01 -.474E+01 0.155E+01 0.376E+00 0.204E-04 0.329E-05 -.927E-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 0.990E-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 0.359E-05 -.145E-05
0.200E+01 -.486E+02 -.644E+02 -.717E+00 0.508E+02 0.690E+02 -.159E+01 -.206E+01 -.483E+01 0.175E-05 0.264E-05 0.194E-05
0.507E+01 -.610E+02 0.457E+02 -.329E+01 0.643E+02 -.496E+02 -.209E+01 -.319E+01 0.402E+01 0.236E-05 0.369E-05 -.316E-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 0.299E-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 -.226E-04 -.239E-04 -.184E-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 -.153E-04 0.979E-05
-----------------------------------------------------------------------------------------------
-.306E+02 -.676E+02 -.105E+02 -.114E-12 0.142E-13 0.284E-13 0.306E+02 0.676E+02 0.105E+02 0.618E-04 0.547E-04 0.994E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.17505 9.78965 10.50655 0.406043 0.599310 0.371007
6.85924 11.08150 9.26893 -0.472283 -0.314651 0.160518
7.29071 12.29992 9.62811 0.179241 0.122150 0.305040
4.75071 7.87058 11.38062 -0.036831 -0.059547 0.023508
24.52020 10.18127 9.74769 0.332515 -0.289691 -0.528995
4.11710 11.47253 10.34519 -0.237911 -0.049133 -0.064465
6.15608 11.05607 8.42680 0.322477 -0.095796 -0.484403
7.04882 13.20242 9.05071 0.150403 -0.224583 -0.245069
7.82802 12.52649 10.55570 0.058030 -0.288647 0.015588
4.80612 6.90280 11.90021 0.234972 0.025749 -0.190278
4.51346 8.66833 12.11287 0.076058 -0.345111 0.012898
3.93763 7.88822 10.63377 0.206488 -0.249538 0.134920
25.59443 9.84195 9.67151 -0.150030 0.147791 0.115001
24.38811 10.66727 8.74348 -0.012754 0.088462 0.179058
24.42651 10.92472 10.56332 -0.065052 0.009279 0.068316
3.02077 11.39535 10.26995 0.083930 0.366265 0.112643
4.44131 11.88424 11.32412 -0.308391 0.061326 -0.214721
4.53060 12.10814 9.53900 -0.310709 0.042790 0.168946
6.03728 8.15135 10.72222 -0.089242 -0.216470 -0.045231
23.74258 9.07183 9.82566 -0.100178 0.044987 0.157408
4.58878 10.13147 10.20457 -0.266777 0.625056 -0.051690
-----------------------------------------------------------------------------------
total drift: -0.010429 0.013798 0.002222
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.5266349830 eV
energy without entropy= -110.5069053955 energy(sigma->0) = -110.52005845
d Force = 0.9878970E-01[ 0.702E-01, 0.127E+00] d Energy = 0.9859035E-01 0.199E-03
d Force = 0.1029711E+02[ 0.103E+02, 0.103E+02] d Ewald = 0.1029590E+02 0.121E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.098590 1 .order -0.098790 -0.127427 -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 = 0.91638
trial = 0.47553
opt step = 1.05798 (harmonic = 1.05798) maximal distance =0.05988050
next E = -110.569797 (d E = -0.14175)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2722673E-01 (-0.1725264E+01)
number of electron 54.0000018 magnetization 1.7439843
augmentation part 2.3673512 magnetization 0.2370308
free energy = -0.110553853782E+03 energy without entropy= -0.110527043790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1024934E-01 (-0.3193376E-01)
number of electron 54.0000019 magnetization 1.7376757
augmentation part 2.3648589 magnetization 0.2490509
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8934
0.8934
free energy = -0.110564103125E+03 energy without entropy= -0.110535961095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.6608344E-02 (-0.1297518E-02)
number of electron 54.0000021 magnetization 1.7396318
augmentation part 2.3492750 magnetization 0.0614950
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5426
0.8975 0.1876
free energy = -0.110557494781E+03 energy without entropy= -0.110553620617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2440042E-02 (-0.7345455E-03)
number of electron 54.0000020 magnetization 1.7422932
augmentation part 2.3562696 magnetization 0.1209852
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
1.5699 0.7708 0.4027
free energy = -0.110559934823E+03 energy without entropy= -0.110545859037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9763471E-02 (-0.1615560E-02)
number of electron 54.0000018 magnetization 1.7360764
augmentation part 2.3843158 magnetization 0.4411572
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9121
2.0279 0.8275 0.3965 0.3965
free energy = -0.110569698293E+03 energy without entropy= -0.110525422940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9766056E-02 (-0.9122732E-03)
number of electron 54.0000020 magnetization 1.7360347
augmentation part 2.3561207 magnetization 0.1107517
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9554
2.2183 1.1046 0.7259 0.3642 0.3642
free energy = -0.110559932237E+03 energy without entropy= -0.110546596350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8781998E-02 (-0.1055996E-03)
number of electron 54.0000020 magnetization 1.7356365
augmentation part 2.3590343 magnetization 0.1419461
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 = -0.110568714235E+03 energy without entropy= -0.110551314331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6620376E-03 (-0.7163929E-04)
number of electron 54.0000020 magnetization 1.7353937
augmentation part 2.3626059 magnetization 0.1858111
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 = -0.110569376273E+03 energy without entropy= -0.110546820012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7286879E-03 (-0.2544630E-04)
number of electron 54.0000020 magnetization 1.7353920
augmentation part 2.3620638 magnetization 0.1792344
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 = -0.110570104961E+03 energy without entropy= -0.110548304499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1462091E-03 (-0.1304007E-05)
number of electron 54.0000020 magnetization 1.7354082
augmentation part 2.3620097 magnetization 0.1784157
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9236
2.2177 0.8787 1.0109 1.0109 1.0325 0.3647 0.3647 0.7946 0.6377
free energy = -0.110569958752E+03 energy without entropy= -0.110548250943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2412722E-03 (-0.2927585E-05)
number of electron 54.0000020 magnetization 1.7351700
augmentation part 2.3620404 magnetization 0.1782145
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 0.7371 0.6518 0.5289
free energy = -0.110569717479E+03 energy without entropy= -0.110548008953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2152911E-04 (-0.1711290E-03)
number of electron 54.0000020 magnetization 1.7346353
augmentation part 2.3618471 magnetization 0.1768917
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 = -0.110569695950E+03 energy without entropy= -0.110548061464E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6781339E-03 (-0.2201884E-04)
number of electron 54.0000020 magnetization 1.7336081
augmentation part 2.3621788 magnetization 0.1792618
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 0.8598 0.8598 0.7785
0.6613 0.5980
free energy = -0.110570374084E+03 energy without entropy= -0.110548373580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3324737E-03 (-0.2495858E-04)
number of electron 54.0000020 magnetization 1.7331349
augmentation part 2.3622750 magnetization 0.1788435
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
2.3636 2.3636 2.5458 1.8082 1.1079 1.0448 1.0448 0.3647 0.3647 0.6494
0.6494 0.6830 0.6190
free energy = -0.110570706558E+03 energy without entropy= -0.110548681744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4037401E-03 (-0.9138382E-05)
number of electron 54.0000020 magnetization 1.7325701
augmentation part 2.3622028 magnetization 0.1773655
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 0.7966
0.6745 0.6745 0.6772 0.6037
free energy = -0.110571110298E+03 energy without entropy= -0.110549196133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1431432E-03 (-0.1004912E-05)
number of electron 54.0000020 magnetization 1.7317113
augmentation part 2.3621265 magnetization 0.1755574
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 0.7077 0.6540 0.6152
free energy = -0.110571253441E+03 energy without entropy= -0.110549444585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1907002E-03 (-0.5049411E-06)
number of electron 54.0000020 magnetization 1.7309746
augmentation part 2.3621494 magnetization 0.1749169
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
2.3783 2.3783 2.8300 2.3566 1.4430 1.4430 1.0717 1.0717 0.3647 0.3647
0.8605 0.6783 0.6783 0.7071 0.6506 0.6024
free energy = -0.110571444141E+03 energy without entropy= -0.110549619357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1250668E-03 (-0.3293102E-06)
number of electron 54.0000020 magnetization 1.7300967
augmentation part 2.3621638 magnetization 0.1741100
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
3.6432 2.3827 2.3827 2.4535 1.6113 1.6113 1.1645 1.1645 0.3647 0.3647
0.8498 0.8498 0.6778 0.6778 0.7277 0.6409 0.6109
free energy = -0.110571569208E+03 energy without entropy= -0.110549735492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 19) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1125262E-03 (-0.4938972E-06)
number of electron 54.0000020 magnetization 1.7296558
augmentation part 2.3621853 magnetization 0.1738076
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
4.5478 2.3817 2.3817 2.4987 1.8037 1.5182 1.1313 1.1313 0.3647 0.3647
1.0502 1.0502 0.7117 0.7117 0.6745 0.6745 0.6423 0.6098
free energy = -0.110571681734E+03 energy without entropy= -0.110549831697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4730703E-04 (-0.1187078E-06)
number of electron 54.0000020 magnetization 1.7292842
augmentation part 2.3621596 magnetization 0.1731112
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
4.9198 2.3813 2.3813 2.4965 1.8133 1.8133 1.2112 1.2112 1.1831 0.3647
0.3647 0.9130 0.9130 0.6852 0.6852 0.7157 0.6388 0.6388 0.6071
free energy = -0.110571729041E+03 energy without entropy= -0.110549915325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 21) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3572812E-04 (-0.8693360E-07)
number of electron 54.0000020 magnetization 1.7289403
augmentation part 2.3621592 magnetization 0.1727795
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
5.8302 2.3817 2.3817 2.3457 2.3457 2.0288 1.2347 1.2347 0.3647 0.3647
1.1907 1.0207 1.0207 0.7121 0.7121 0.7525 0.6646 0.6646 0.6049 0.6327
free energy = -0.110571764769E+03 energy without entropy= -0.110549949237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2863857E-04 (-0.4995745E-07)
number of electron 54.0000020 magnetization 1.7287259
augmentation part 2.3621590 magnetization 0.1725444
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
1.2019 1.1571 1.0439 1.0439 0.6923 0.6923 0.7428 0.7428 0.6468 0.6136
0.6136
free energy = -0.110571793408E+03 energy without entropy= -0.110549979784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 23) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1482271E-04 (-0.2002726E-07)
number of electron 54.0000020 magnetization 1.7284289
augmentation part 2.3621606 magnetization 0.1722648
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
7.3196 2.3815 2.3815 3.1411 2.5940 1.7527 1.7527 1.2205 1.2205 0.3647
0.3647 1.2144 1.0312 1.0312 0.8938 0.6985 0.6985 0.7156 0.7156 0.6368
0.6368 0.6068
free energy = -0.110571808231E+03 energy without entropy= -0.110549992539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 24) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1706410E-04 (-0.1767505E-07)
number of electron 54.0000020 magnetization 1.7283008
augmentation part 2.3621600 magnetization 0.1721454
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
7.7063 3.6116 2.3815 2.3815 2.5439 1.9133 1.8152 1.1460 1.1460 0.3647
0.3647 1.1762 1.0702 1.0702 1.0215 0.6952 0.6952 0.7429 0.7429 0.7212
0.6269 0.6269 0.6073
free energy = -0.110571825295E+03 energy without entropy= -0.110550008962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 25) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6099267E-05 (-0.6447765E-08)
number of electron 54.0000020 magnetization 1.7283008
augmentation part 2.3621600 magnetization 0.1721454
free energy = -0.110571831394E+03 energy without entropy= -0.110550015224E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -41.3794
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 -24.1008 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 -23.1900 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 0.13397
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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-1.074 0.711 -1.158 2.407 0.083 0.406 -0.551 -0.036
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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 1102.08961 1843.94833 234.30627 264.30305 -457.93851 -207.02385
Hartree 1729.06988 2245.26880 1106.02446 175.64593 -353.05813 -182.98808
E(xc) -214.12696 -213.06552 -214.36988 0.50199 -0.12044 0.03109
Local -3392.64122 -4635.42081 -1931.65670 -435.81914 805.38080 395.72519
n-local -84.02920 -84.16018 -93.72111 0.11919 -3.93914 -0.92361
augment 12.70538 12.51678 15.92006 0.00843 0.87604 -0.31446
Kinetic 843.65776 827.14039 879.51525 -6.61371 8.40013 -3.94877
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3306003 -2.8280533 -3.0374900 -1.8542624 -0.3992552 0.5574943
in kB -0.3111696 -0.3775869 -0.4055498 -0.2475714 -0.0533065 0.0744337
external PRESSURE = -0.3647688 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.285E-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 0.327E-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 -.771E-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 0.812E-04 0.448E-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 -.644E-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 -.453E-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 -.183E-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 0.314E-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 0.632E-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 0.608E-04 0.469E-05 0.116E-04
-----------------------------------------------------------------------------------------------
-.296E+02 -.654E+02 -.100E+02 -.114E-12 0.284E-13 -.284E-13 0.296E+02 0.654E+02 0.100E+02 0.345E-03 0.135E-03 0.203E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15279 9.79949 10.49648 0.802131 0.720651 0.496376
6.87887 11.06851 9.26609 -0.832661 -0.774693 -0.136284
7.31932 12.27348 9.62762 -0.038197 0.596333 0.191450
4.76170 7.85850 11.38599 -0.018044 0.025566 -0.069654
24.53067 10.19178 9.74022 -0.335394 -0.942645 -0.117145
4.09566 11.49164 10.34958 -0.221207 -0.147789 -0.049846
6.18480 11.05427 8.40409 0.484631 -0.091632 -0.244352
7.05692 13.16969 9.05350 0.240970 -0.127519 -0.338226
7.82195 12.52481 10.55761 0.252584 -0.333549 0.279395
4.83014 6.88439 11.89553 0.246082 0.092197 -0.224042
4.51021 8.64827 12.12499 0.112493 -0.371951 -0.034654
3.95674 7.87404 10.62989 0.164585 -0.267563 0.193106
25.59015 9.84444 9.66917 0.052316 0.060230 0.155663
24.39289 10.66702 8.74637 -0.107545 0.209322 -0.039199
24.42524 10.92605 10.56644 -0.022098 -0.069416 -0.067015
2.99788 11.41770 10.27999 0.131899 0.280757 0.077045
4.41154 11.91721 11.32407 -0.233447 -0.029738 -0.170240
4.50190 12.12896 9.54520 -0.243054 0.047497 0.072971
6.04196 8.17045 10.72162 -0.166106 -0.463055 0.045017
23.73320 9.05782 9.82835 0.417807 0.739720 0.056974
4.57897 10.14758 10.20819 -0.687745 0.847275 -0.077339
-----------------------------------------------------------------------------------
total drift: -0.007855 -0.002763 -0.014411
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.5718313941 eV
energy without entropy= -110.5500152243 energy(sigma->0) = -110.56455934
d Force = 0.4573659E-01[ 0.555E-02, 0.859E-01] d Energy = 0.4519641E-01 0.540E-03
d Force = 0.1272119E+02[ 0.128E+02, 0.127E+02] d Ewald = 0.1271921E+02 0.198E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7770676E-01 (-0.9247477E+00)
number of electron 54.0000004 magnetization 1.7293733
augmentation part 2.3644388 magnetization 0.1563437
free energy = -0.110649532058E+03 energy without entropy= -0.110630582573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1230438E-01 (-0.1899551E-01)
number of electron 54.0000004 magnetization 1.7290899
augmentation part 2.3634699 magnetization 0.1758554
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8820
0.8820
free energy = -0.110661836443E+03 energy without entropy= -0.110639919980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1943338E-02 (-0.6830831E-03)
number of electron 54.0000004 magnetization 1.7301504
augmentation part 2.3624690 magnetization 0.1623233
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
1.3911 0.7230
free energy = -0.110659893104E+03 energy without entropy= -0.110640573202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1742126E-03 (-0.4661299E-03)
number of electron 54.0000004 magnetization 1.7331938
augmentation part 2.3618752 magnetization 0.1345578
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.6922 0.8543 0.8543
free energy = -0.110659718892E+03 energy without entropy= -0.110642943948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7455338E-03 (-0.3141175E-03)
number of electron 54.0000003 magnetization 1.7312542
augmentation part 2.3762991 magnetization 0.3045478
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9756
2.1776 0.9740 0.5019 0.2489
free energy = -0.110660464426E+03 energy without entropy= -0.110625899502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3057732E-02 (-0.2572192E-03)
number of electron 54.0000004 magnetization 1.7307499
augmentation part 2.3667867 magnetization 0.2022252
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9937
2.2777 0.9490 0.9490 0.3963 0.3963
free energy = -0.110657406693E+03 energy without entropy= -0.110633075654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2281393E-02 (-0.7144618E-04)
number of electron 54.0000004 magnetization 1.7312673
augmentation part 2.3626334 magnetization 0.1566419
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0832
2.3998 1.4116 1.2668 0.6576 0.3819 0.3819
free energy = -0.110659688086E+03 energy without entropy= -0.110640673406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8578274E-03 (-0.1599583E-04)
number of electron 54.0000004 magnetization 1.7311772
augmentation part 2.3643885 magnetization 0.1792693
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 = -0.110660545913E+03 energy without entropy= -0.110638840711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5937196E-04 (-0.1328485E-04)
number of electron 54.0000004 magnetization 1.7312006
augmentation part 2.3638197 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 = -0.110660605285E+03 energy without entropy= -0.110639793095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3020291E-04 (-0.3968061E-05)
number of electron 54.0000004 magnetization 1.7312034
augmentation part 2.3638042 magnetization 0.1713138
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0239
2.3623 1.2772 1.2772 1.1352 1.1352 0.3761 0.3761 0.6378 0.6378
free energy = -0.110660635488E+03 energy without entropy= -0.110639864378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2214524E-04 (-0.3119986E-06)
number of electron 54.0000004 magnetization 1.7312006
augmentation part 2.3638203 magnetization 0.1714629
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
2.3624 1.3628 1.3628 1.1423 1.1423 0.6312 0.6312 0.3759 0.3759 0.1965
free energy = -0.110660613343E+03 energy without entropy= -0.110639824555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.4383732E-04 (-0.3109283E-06)
number of electron 54.0000004 magnetization 1.7312382
augmentation part 2.3638195 magnetization 0.1713936
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 = -0.110660569506E+03 energy without entropy= -0.110639791978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9126233E-04 (-0.1145820E-04)
number of electron 54.0000004 magnetization 1.7313622
augmentation part 2.3637908 magnetization 0.1712028
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 = -0.110660660768E+03 energy without entropy= -0.110639918788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3237513E-04 (-0.8694798E-05)
number of electron 54.0000004 magnetization 1.7315042
augmentation part 2.3637574 magnetization 0.1710254
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
2.3762 2.3762 2.4901 1.5210 1.4945 1.0206 1.0206 0.3763 0.3763 0.7932
0.7932 0.6213 0.6213
free energy = -0.110660693143E+03 energy without entropy= -0.110639992057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2073292E-04 (-0.7293992E-05)
number of electron 54.0000004 magnetization 1.7316040
augmentation part 2.3637119 magnetization 0.1707901
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
2.3450 2.3450 2.5171 1.8139 1.4364 1.1533 1.1533 0.3763 0.3763 0.8633
0.6700 0.6700 0.6985 0.6431
free energy = -0.110660713876E+03 energy without entropy= -0.110640053061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 16) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9428682E-04 (-0.5194385E-06)
number of electron 54.0000004 magnetization 1.7316971
augmentation part 2.3637535 magnetization 0.1713199
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 0.6889 0.6132
free energy = -0.110660808163E+03 energy without entropy= -0.110640100174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2058112E-04 (-0.3067236E-06)
number of electron 54.0000004 magnetization 1.7317879
augmentation part 2.3637515 magnetization 0.1713039
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 = -0.110660828744E+03 energy without entropy= -0.110640132299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1679983E-04 (-0.8525922E-07)
number of electron 54.0000004 magnetization 1.7319165
augmentation part 2.3637381 magnetization 0.1713089
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 1.0299 1.0299
0.3763 0.3763 0.7374 0.7374 0.6530 0.6530 0.6128
free energy = -0.110660845544E+03 energy without entropy= -0.110640164883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1976519E-04 (-0.7472342E-07)
number of electron 54.0000004 magnetization 1.7320300
augmentation part 2.3637269 magnetization 0.1713573
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
3.7353 2.3679 2.3679 2.5280 1.6521 1.6521 1.6380 1.0705 1.0705 1.0101
0.3763 0.3763 0.7777 0.7777 0.6501 0.6501 0.6563 0.6175
free energy = -0.110660865309E+03 energy without entropy= -0.110640193748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1383576E-04 (-0.5950114E-07)
number of electron 54.0000004 magnetization 1.7320969
augmentation part 2.3637406 magnetization 0.1716125
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 = -0.110660879145E+03 energy without entropy= -0.110640184848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7479618E-05 (-0.2572631E-07)
number of electron 54.0000004 magnetization 1.7320969
augmentation part 2.3637406 magnetization 0.1716125
free energy = -0.110660886624E+03 energy without entropy= -0.110640187279E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -7.8655 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 1103.15567 1832.47075 236.97042 259.90481 -456.83073 -210.05373
Hartree 1730.53520 2237.39919 1104.89005 172.04885 -350.57407 -184.18240
E(xc) -214.13750 -213.08038 -214.37667 0.49550 -0.11641 0.03329
Local -3394.79740 -4616.61603 -1932.86881 -428.24155 801.12844 399.72336
n-local -84.42775 -84.60553 -93.76451 0.17679 -3.98081 -1.16199
augment 12.71841 12.54351 15.93261 0.02924 0.89368 -0.27842
Kinetic 843.62771 827.40441 879.52266 -6.40210 8.66919 -3.57282
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3815149 -3.5399302 -2.7500871 -1.9884740 -0.8106993 0.5072937
in kB -0.3179674 -0.4726330 -0.3671773 -0.2654907 -0.1082403 0.0677312
external PRESSURE = -0.3859259 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.232E-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 0.496E-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 -.171E-12 -.568E-13 0.000E+00 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 0.348628 0.356155 0.560692
6.87935 11.04925 9.26235 -0.320709 0.140955 0.100882
7.33681 12.26534 9.63004 -0.500173 -0.342840 -0.120600
4.76837 7.85124 11.38839 0.095229 0.000707 -0.104644
24.53248 10.18493 9.73384 -0.502233 -0.532978 0.262568
4.07898 11.50158 10.35163 -0.161172 0.115408 -0.011372
6.20983 11.05182 8.38629 0.372091 -0.124558 -0.282986
7.06547 13.14723 9.05043 0.268412 0.065723 -0.437600
7.82174 12.51899 10.56281 0.326277 -0.314507 0.416071
4.84881 6.87410 11.88937 0.225171 0.086404 -0.205664
4.50977 8.63030 12.13214 0.098400 -0.293355 -0.001319
3.97114 7.86127 10.63020 0.030272 -0.255524 0.132982
25.58820 9.84687 9.66992 0.222180 -0.034376 0.122202
24.39437 10.66985 8.74763 -0.119258 0.194150 -0.136347
24.42413 10.92589 10.56745 0.030418 -0.225596 -0.259627
2.98533 11.43581 10.28742 -0.035193 0.232567 0.041339
4.38944 11.93757 11.32160 -0.186354 -0.040322 -0.098904
4.48033 12.14276 9.55014 -0.208529 0.091351 0.000122
6.04254 8.17588 10.72188 -0.109602 -0.128104 0.006442
23.73326 9.05956 9.83086 0.369824 0.596388 -0.000158
4.56295 10.16985 10.20938 -0.243679 0.412352 0.015922
-----------------------------------------------------------------------------------
total drift: 0.001379 -0.007459 -0.017798
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.6608866244 eV
energy without entropy= -110.6401872787 energy(sigma->0) = -110.65398684
d Force = 0.8933979E-01[ 0.626E-01, 0.116E+00] d Energy = 0.8905523E-01 0.285E-03
d Force = 0.7747945E+01[ 0.774E+01, 0.775E+01] d Ewald = 0.7747411E+01 0.534E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.089055 1 .order -0.089340 -0.116060 -0.062619
(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 = 0.67031 (harmonic = 0.64326) maximal distance =0.05664947
next E = -110.699859 (d E = -0.12803)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2013771E-01 (-0.1472604E+01)
number of electron 53.9999955 magnetization 1.7340053
augmentation part 2.3658310 magnetization 0.1490018
free energy = -0.110681016854E+03 energy without entropy= -0.110665031754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1970725E-01 (-0.3031657E-01)
number of electron 53.9999954 magnetization 1.7338207
augmentation part 2.3655431 magnetization 0.1754383
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8523
0.8523
free energy = -0.110700724104E+03 energy without entropy= -0.110680005667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3071032E-02 (-0.1051304E-02)
number of electron 53.9999954 magnetization 1.7336941
augmentation part 2.3652010 magnetization 0.1729691
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1234
0.7991 1.4477
free energy = -0.110697653071E+03 energy without entropy= -0.110679114238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9759635E-03 (-0.8682117E-03)
number of electron 53.9999955 magnetization 1.7344750
augmentation part 2.3577387 magnetization 0.0618608
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7951
1.4639 0.6923 0.2292
free energy = -0.110698629035E+03 energy without entropy= -0.110693248318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1098715E-02 (-0.1571438E-03)
number of electron 53.9999955 magnetization 1.7368559
augmentation part 2.3605490 magnetization 0.0919613
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9652
2.1479 0.8192 0.4469 0.4469
free energy = -0.110697530320E+03 energy without entropy= -0.110687817258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1003042E-02 (-0.2255756E-03)
number of electron 53.9999954 magnetization 1.7357763
augmentation part 2.3698773 magnetization 0.2203050
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9404
2.0005 1.2010 0.6590 0.4208 0.4208
free energy = -0.110696527278E+03 energy without entropy= -0.110671579298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1631953E-02 (-0.8022338E-04)
number of electron 53.9999954 magnetization 1.7364704
augmentation part 2.3650434 magnetization 0.1627857
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
2.0523 2.0523 0.9859 0.6137 0.3998 0.3998
free energy = -0.110698159231E+03 energy without entropy= -0.110680251980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1143627E-03 (-0.6674883E-04)
number of electron 53.9999954 magnetization 1.7369872
augmentation part 2.3653945 magnetization 0.1672890
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
2.7120 1.9022 1.2744 0.4016 0.4016 0.7580 0.6032
free energy = -0.110698273594E+03 energy without entropy= -0.110679767131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4311756E-03 (-0.4681434E-04)
number of electron 53.9999954 magnetization 1.7367659
augmentation part 2.3658957 magnetization 0.1744870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
2.2200 1.3684 1.3684 1.0095 0.4007 0.4007 0.8383 0.6060
free energy = -0.110698704769E+03 energy without entropy= -0.110679342716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9409526E-04 (-0.5719491E-04)
number of electron 53.9999954 magnetization 1.7366284
augmentation part 2.3657575 magnetization 0.1722911
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
2.3130 1.8119 1.8119 1.1569 1.1569 0.4009 0.4009 0.6090 0.6820
free energy = -0.110698798865E+03 energy without entropy= -0.110679696817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5269651E-05 (-0.3927936E-04)
number of electron 53.9999954 magnetization 1.7366419
augmentation part 2.3655622 magnetization 0.1696160
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 = -0.110698804134E+03 energy without entropy= -0.110680017441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.3868047E-03 (-0.9325755E-04)
number of electron 53.9999954 magnetization 1.7368450
augmentation part 2.3654845 magnetization 0.1690405
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
2.5198 2.5198 2.4404 1.5552 1.2288 0.4009 0.4009 0.7901 0.7901 0.6387
0.6177
free energy = -0.110698417329E+03 energy without entropy= -0.110679723737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5030318E-03 (-0.1025273E-04)
number of electron 53.9999954 magnetization 1.7370866
augmentation part 2.3656972 magnetization 0.1718873
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
2.5492 2.5492 2.4843 1.5381 1.5381 0.4009 0.4009 0.9911 0.9911 0.6659
0.5969 0.6242
free energy = -0.110698920361E+03 energy without entropy= -0.110679931885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1133695E-03 (-0.2682640E-05)
number of electron 53.9999954 magnetization 1.7372867
augmentation part 2.3655851 magnetization 0.1709575
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
2.5592 2.5592 2.5603 1.7406 1.7406 0.4009 0.4009 1.0363 1.0363 0.7053
0.7053 0.6003 0.6003
free energy = -0.110699033731E+03 energy without entropy= -0.110680173795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6810002E-04 (-0.7152844E-06)
number of electron 53.9999955 magnetization 1.7375117
augmentation part 2.3655512 magnetization 0.1708902
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
2.5575 2.5575 2.6105 2.1822 1.6819 0.4009 0.4009 1.0617 0.9721 0.9721
0.7882 0.6349 0.6349 0.5891
free energy = -0.110699101831E+03 energy without entropy= -0.110680275003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4615644E-04 (-0.2126003E-06)
number of electron 53.9999955 magnetization 1.7377400
augmentation part 2.3655336 magnetization 0.1710816
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
2.5578 2.5578 2.8927 2.4602 1.7256 0.4009 0.4009 1.1447 1.0323 1.0323
0.9500 0.6725 0.6725 0.6003 0.6003
free energy = -0.110699147987E+03 energy without entropy= -0.110680336005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3532859E-04 (-0.1304641E-06)
number of electron 53.9999955 magnetization 1.7379398
augmentation part 2.3655301 magnetization 0.1714211
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
2.5588 2.5588 3.0882 2.5295 1.7934 0.4009 0.4009 1.0945 1.0945 1.1815
1.0353 0.7624 0.7624 0.6203 0.6203 0.6032
free energy = -0.110699183316E+03 energy without entropy= -0.110680354444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2682388E-04 (-0.7986719E-07)
number of electron 53.9999955 magnetization 1.7381681
augmentation part 2.3655595 magnetization 0.1720608
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
3.5912 2.5583 2.5583 2.5688 1.8613 1.3910 1.3910 1.2040 0.4009 0.4009
0.9292 0.9292 0.7454 0.7454 0.6007 0.6146 0.6146
free energy = -0.110699210140E+03 energy without entropy= -0.110680329046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2635453E-04 (-0.9992580E-07)
number of electron 53.9999955 magnetization 1.7382886
augmentation part 2.3655640 magnetization 0.1722531
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
4.2928 2.5587 2.5587 2.5877 2.0411 1.6471 1.2648 0.4009 0.4009 1.0400
1.0400 0.9266 0.9266 0.7772 0.6842 0.6100 0.6090 0.6090
free energy = -0.110699236494E+03 energy without entropy= -0.110680349976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1219604E-04 (-0.4535143E-07)
number of electron 53.9999955 magnetization 1.7384370
augmentation part 2.3655486 magnetization 0.1722207
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
4.9538 2.5583 2.5583 2.7006 2.1196 1.7202 1.4008 1.2341 1.2341 0.4009
0.4009 0.9319 0.8900 0.7875 0.7875 0.6959 0.6017 0.6105 0.6105
free energy = -0.110699248690E+03 energy without entropy= -0.110680384989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1328263E-04 (-0.5219458E-07)
number of electron 53.9999955 magnetization 1.7385288
augmentation part 2.3655528 magnetization 0.1723379
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
5.6948 2.5583 2.5583 2.9885 2.3439 1.9002 1.2621 1.2621 0.4009 0.4009
1.0247 1.0247 1.0542 0.8514 0.7783 0.7783 0.6485 0.6117 0.6007 0.6007
free energy = -0.110699261973E+03 energy without entropy= -0.110680393926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 22) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6661940E-05 (-0.2359097E-07)
number of electron 53.9999955 magnetization 1.7385288
augmentation part 2.3655528 magnetization 0.1723379
free energy = -0.110699268635E+03 energy without entropy= -0.110680397264E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 1104.39670 1818.02136 240.40697 254.19327 -455.36662 -214.14715
Hartree 1732.21301 2227.46531 1103.54863 167.47866 -347.43241 -185.67527
E(xc) -214.15235 -213.10003 -214.38517 0.48810 -0.11183 0.03557
Local -3397.20254 -4592.80401 -1934.65905 -418.53976 795.73232 404.91746
n-local -84.86249 -85.12824 -93.79285 0.23015 -4.01643 -1.46932
augment 12.72363 12.56725 15.95173 0.06175 0.91159 -0.22577
Kinetic 843.53302 827.78128 879.62849 -6.05806 8.95750 -3.01755
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4068608 -4.2529430 -2.3571004 -2.1458863 -1.3258775 0.4179729
in kB -0.3213515 -0.5678307 -0.3147077 -0.2865075 -0.1770242 0.0558056
external PRESSURE = -0.4012967 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.105E-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 0.781E-04
0.105E+03 0.136E+03 -.100E+03 -.111E+03 -.139E+03 0.103E+03 0.634E+01 0.217E+01 -.279E+01 0.224E-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 0.244E-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 0.819E-05
-.437E+02 -.327E+02 -.498E+02 0.467E+02 0.340E+02 0.556E+02 -.258E+01 -.153E+01 -.524E+01 -.744E-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 0.604E-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 0.461E-05 0.601E-04 -.811E-04
0.415E+01 -.469E+02 -.430E+02 -.460E+01 0.498E+02 0.463E+02 0.548E+00 -.332E+01 -.380E+01 0.155E-05 0.649E-04 0.368E-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 0.192E-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 0.294E-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 0.296E-03 0.279E-03 0.247E-03
-----------------------------------------------------------------------------------------------
-.267E+02 -.647E+02 -.121E+02 0.568E-13 0.142E-13 0.426E-13 0.267E+02 0.647E+02 0.121E+02 0.793E-03 0.809E-03 0.803E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.14695 9.83684 10.49816 -0.206540 -0.106849 0.662736
6.87996 11.02492 9.25763 0.286904 1.198769 0.318916
7.35891 12.25505 9.63309 -1.040940 -1.424298 -0.476111
4.77679 7.84208 11.39141 0.247635 -0.036941 -0.136528
24.53477 10.17629 9.72578 -0.715483 -0.025638 0.706750
4.05791 11.51413 10.35423 -0.091949 0.478762 0.045933
6.24145 11.04874 8.36379 0.259268 -0.165924 -0.309269
7.07628 13.11886 9.04655 0.296326 0.309755 -0.567570
7.82147 12.51164 10.56937 0.412631 -0.285795 0.588554
4.87238 6.86111 11.88160 0.200431 0.086146 -0.185806
4.50921 8.60761 12.14117 0.081071 -0.201051 0.039083
3.98933 7.84515 10.63059 -0.140288 -0.243049 0.054759
25.58574 9.84994 9.67087 0.445021 -0.154036 0.085184
24.39623 10.67342 8.74922 -0.132013 0.175645 -0.255499
24.42272 10.92569 10.56873 0.098649 -0.406710 -0.481802
2.96949 11.45868 10.29681 -0.252063 0.172842 -0.002622
4.36152 11.96328 11.31848 -0.127839 -0.053375 -0.011167
4.45309 12.16020 9.55639 -0.169166 0.149294 -0.091729
6.04327 8.18273 10.72221 -0.045940 0.267611 -0.031308
23.73333 9.06176 9.83402 0.308475 0.411408 -0.068255
4.54272 10.19797 10.21087 0.285809 -0.146564 0.115750
-----------------------------------------------------------------------------------
total drift: 0.001156 -0.016224 -0.017313
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.6992686348 eV
energy without entropy= -110.6803972638 energy(sigma->0) = -110.69297818
d Force = 0.3882502E-01[-0.144E-02, 0.791E-01] d Energy = 0.3838201E-01 0.443E-03
d Force = 0.9772836E+01[ 0.977E+01, 0.978E+01] d Ewald = 0.9771800E+01 0.104E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6472024E-01 (-0.6598332E+00)
number of electron 53.9999970 magnetization 1.7405372
augmentation part 2.3699841 magnetization 0.1471657
free energy = -0.110763982211E+03 energy without entropy= -0.110748500757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6107974E-02 (-0.1254779E-01)
number of electron 53.9999970 magnetization 1.7405682
augmentation part 2.3698428 magnetization 0.1720891
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
0.8443
free energy = -0.110770090184E+03 energy without entropy= -0.110751093899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1213753E-02 (-0.6419608E-03)
number of electron 53.9999970 magnetization 1.7415798
augmentation part 2.3685747 magnetization 0.1630565
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
1.5509 0.6840
free energy = -0.110768876431E+03 energy without entropy= -0.110752609827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3630585E-03 (-0.3824082E-03)
number of electron 53.9999970 magnetization 1.7439409
augmentation part 2.3676270 magnetization 0.1315904
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0411
1.6577 0.7329 0.7329
free energy = -0.110769239489E+03 energy without entropy= -0.110755687960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2466945E-03 (-0.2116466E-03)
number of electron 53.9999969 magnetization 1.7426517
augmentation part 2.3775731 magnetization 0.2510812
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
2.2532 0.8339 0.3978 0.3636
free energy = -0.110769486184E+03 energy without entropy= -0.110741852275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1014310E-02 (-0.1624748E-03)
number of electron 53.9999970 magnetization 1.7423470
augmentation part 2.3716854 magnetization 0.1902798
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9429
2.2759 0.8135 0.8135 0.4057 0.4057
free energy = -0.110768471874E+03 energy without entropy= -0.110748268806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1071065E-02 (-0.3677603E-04)
number of electron 53.9999970 magnetization 1.7428217
augmentation part 2.3687682 magnetization 0.1581536
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 = -0.110769542939E+03 energy without entropy= -0.110753321359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5030211E-03 (-0.1093223E-04)
number of electron 53.9999970 magnetization 1.7430399
augmentation part 2.3699343 magnetization 0.1736952
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 = -0.110770045960E+03 energy without entropy= -0.110751828756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1669077E-03 (-0.5980994E-05)
number of electron 53.9999970 magnetization 1.7432041
augmentation part 2.3697739 magnetization 0.1705504
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 = -0.110770212868E+03 energy without entropy= -0.110752525785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7236041E-04 (-0.6816244E-05)
number of electron 53.9999970 magnetization 1.7431672
augmentation part 2.3696832 magnetization 0.1698011
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0314
2.3640 1.3888 1.3888 1.0244 1.0244 0.3813 0.3813 0.6650 0.6650
free energy = -0.110770285228E+03 energy without entropy= -0.110752607403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1983613E-04 (-0.3005830E-05)
number of electron 53.9999970 magnetization 1.7431603
augmentation part 2.3696922 magnetization 0.1703122
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
2.3525 1.4491 1.4491 1.0104 1.0104 0.3813 0.3813 0.7215 0.7215 0.6150
free energy = -0.110770265392E+03 energy without entropy= -0.110752518071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1000413E-04 (-0.3810309E-06)
number of electron 53.9999970 magnetization 1.7431710
augmentation part 2.3697016 magnetization 0.1703776
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1261
2.3631 1.9554 1.9554 1.1237 1.1237 0.9055 0.9055 0.3814 0.3814 0.6457
0.6457
free energy = -0.110770255388E+03 energy without entropy= -0.110752505597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 13) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1018829E-04 (-0.4470098E-05)
number of electron 53.9999970 magnetization 1.7432613
augmentation part 2.3696986 magnetization 0.1701900
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
2.5289 2.5289 2.4390 1.4092 1.4092 0.8892 0.8892 0.3814 0.3814 0.6421
0.6421 0.5985
free energy = -0.110770265576E+03 energy without entropy= -0.110752547305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1943605E-04 (-0.5844895E-05)
number of electron 53.9999970 magnetization 1.7434309
augmentation part 2.3696953 magnetization 0.1702580
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
2.5062 2.5062 2.4946 1.5065 1.5065 0.9277 0.9277 0.3814 0.3814 0.7413
0.7413 0.6347 0.6546
free energy = -0.110770285012E+03 energy without entropy= -0.110752580732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5937165E-04 (-0.1239753E-05)
number of electron 53.9999970 magnetization 1.7436430
augmentation part 2.3696981 magnetization 0.1707579
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.5425 2.5425 2.5298 1.6736 1.6736 0.9930 0.9930 0.3814 0.3814 0.8131
0.8131 0.7827 0.6265 0.6652
free energy = -0.110770344384E+03 energy without entropy= -0.110752605269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 16) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5553113E-04 (-0.5857862E-06)
number of electron 53.9999970 magnetization 1.7437477
augmentation part 2.3696677 magnetization 0.1706909
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 0.8428
0.8428 0.7767 0.7111 0.7111 0.6144
free energy = -0.110770399915E+03 energy without entropy= -0.110752682251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2756294E-04 (-0.1739532E-06)
number of electron 53.9999970 magnetization 1.7439530
augmentation part 2.3696826 magnetization 0.1710890
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 1.1052 1.1052 0.3814
0.3814 0.7267 0.7267 0.6789 0.6286 0.6286
free energy = -0.110770427478E+03 energy without entropy= -0.110752687973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 18) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.3714812E-04 (-0.1563704E-06)
number of electron 53.9999970 magnetization 1.7441581
augmentation part 2.3696752 magnetization 0.1712065
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
2.5387 2.5387 2.6905 2.4336 1.5166 1.5166 1.0437 1.0437 0.3814 0.3814
0.9116 0.8314 0.8314 0.6985 0.6238 0.6201 0.6201
free energy = -0.110770464626E+03 energy without entropy= -0.110752737141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3049717E-04 (-0.1061351E-06)
number of electron 53.9999970 magnetization 1.7443083
augmentation part 2.3696767 magnetization 0.1714276
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
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 0.5974 0.5674
free energy = -0.110770495123E+03 energy without entropy= -0.110752761697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1735932E-04 (-0.3651130E-07)
number of electron 53.9999970 magnetization 1.7444668
augmentation part 2.3696764 magnetization 0.1715969
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
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 0.6604 0.6604 0.6155 0.5644
free energy = -0.110770512483E+03 energy without entropy= -0.110752778015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1530592E-04 (-0.2916643E-07)
number of electron 53.9999970 magnetization 1.7445525
augmentation part 2.3696721 magnetization 0.1716447
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3592
5.0510 2.5390 2.5390 2.5616 1.8637 1.7458 1.0713 1.0713 1.2145 0.3814
0.3814 0.9858 0.9858 0.7903 0.7903 0.7281 0.6808 0.6260 0.6260 0.5500
free energy = -0.110770527789E+03 energy without entropy= -0.110752798441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 22) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7119702E-05 (-0.1048839E-07)
number of electron 53.9999970 magnetization 1.7445525
augmentation part 2.3696721 magnetization 0.1716447
free energy = -0.110770534908E+03 energy without entropy= -0.110752806182E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 1104.39351 1814.80045 241.23700 254.27699 -452.18431 -215.99825
Hartree 1733.92638 2223.02757 1103.93272 164.66265 -345.76813 -186.11737
E(xc) -214.20690 -213.14515 -214.42905 0.49723 -0.11084 0.03682
Local -3399.20620 -4584.25721 -1936.21576 -415.08572 791.12992 406.88970
n-local -85.09479 -85.46008 -93.76496 0.12313 -4.00072 -1.48142
augment 12.73573 12.56706 15.95294 0.06722 0.90367 -0.21004
Kinetic 844.02488 828.17325 879.71660 -5.93848 9.02899 -2.97982
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4832388 -3.3499563 -2.6263501 -1.3969870 -1.0014026 0.1395904
in kB -0.3315491 -0.4472687 -0.3506565 -0.1865184 -0.1337020 0.0186374
external PRESSURE = -0.3764914 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.359E-05 -.364E-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 0.162E-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 -.282E-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 0.118E-05 -.179E-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 -.483E-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 0.853E-13 -.114E-12 -.426E-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 -0.421164 -0.236700 0.629316
6.88297 11.01980 9.25742 0.090230 0.724094 0.072918
7.36399 12.23538 9.63079 -0.728382 -0.607490 -0.059794
4.78458 7.83572 11.39216 0.262609 -0.047336 -0.153398
24.52979 10.17037 9.72689 -0.419601 0.290512 0.531268
4.04323 11.52672 10.35635 -0.066401 0.501101 0.031986
6.26458 11.04521 8.34621 0.272039 -0.208423 -0.191641
7.08606 13.10302 9.03886 0.379292 0.202353 -0.486266
7.82503 12.50421 10.57902 0.206294 -0.406607 0.225396
4.88969 6.85335 11.87481 0.199387 0.051692 -0.159159
4.50957 8.59087 12.14746 0.072232 -0.147687 0.054936
4.00002 7.83235 10.63134 -0.213498 -0.228236 0.020387
25.58815 9.85056 9.67227 0.333133 -0.134273 0.065310
24.39626 10.67737 8.74795 -0.101670 0.084488 -0.157763
24.42268 10.92187 10.56520 0.086380 -0.347140 -0.393950
2.95679 11.47529 10.30296 -0.336160 0.126708 -0.027311
4.34201 11.97971 11.31634 -0.072294 -0.022804 0.091026
4.43365 12.17301 9.55966 -0.128891 0.198148 -0.160648
6.04333 8.18966 10.72214 0.010461 0.418228 -0.048368
23.73618 9.06694 9.83549 0.106853 0.110673 -0.057766
4.53201 10.21513 10.21290 0.469150 -0.321299 0.173520
-----------------------------------------------------------------------------------
total drift: -0.008770 -0.017062 -0.016538
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.7705349084 eV
energy without entropy= -110.7528061817 energy(sigma->0) = -110.76462533
d Force = 0.7119875E-01[ 0.556E-01, 0.867E-01] d Energy = 0.7126627E-01-0.675E-04
d Force = 0.2393823E+01[ 0.239E+01, 0.240E+01] d Ewald = 0.2394002E+01-0.179E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.071266 1 .order -0.071199 -0.086749 -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 =-0.385E-02
gamma = 1.30903
trial = 0.18788
opt step = 0.52404 (harmonic = 0.52404) maximal distance =0.06452822
next E = -110.820252 (d E = -0.12098)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2732911E-01 (-0.2112403E+01)
number of electron 54.0000028 magnetization 1.7482157
augmentation part 2.3770815 magnetization 0.1257741
free energy = -0.110797856901E+03 energy without entropy= -0.110786650037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2097006E-01 (-0.4008524E-01)
number of electron 54.0000029 magnetization 1.7488517
augmentation part 2.3777285 magnetization 0.1636122
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8827
0.8827
free energy = -0.110818826960E+03 energy without entropy= -0.110801941755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4249894E-02 (-0.1942037E-02)
number of electron 54.0000029 magnetization 1.7496703
augmentation part 2.3764850 magnetization 0.1649728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
0.7581 1.7585
free energy = -0.110814577066E+03 energy without entropy= -0.110800426750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1484088E-02 (-0.1297418E-02)
number of electron 54.0000029 magnetization 1.7514405
augmentation part 2.3714010 magnetization 0.0762643
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9254
1.7538 0.6427 0.3798
free energy = -0.110816061153E+03 energy without entropy= -0.110812168455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6081450E-03 (-0.2949193E-03)
number of electron 54.0000029 magnetization 1.7524887
augmentation part 2.3771522 magnetization 0.1428506
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9889
2.2638 0.8014 0.4451 0.4451
free energy = -0.110815453008E+03 energy without entropy= -0.110801539889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1308924E-02 (-0.1243258E-03)
number of electron 54.0000028 magnetization 1.7513022
augmentation part 2.3811746 magnetization 0.2142377
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9563
2.2338 0.8727 0.7789 0.4480 0.4480
free energy = -0.110816761932E+03 energy without entropy= -0.110795433451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2874142E-03 (-0.8203023E-04)
number of electron 54.0000029 magnetization 1.7522459
augmentation part 2.3753733 magnetization 0.1433849
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 = -0.110817049346E+03 energy without entropy= -0.110804984030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.8077859E-03 (-0.3538456E-04)
number of electron 54.0000029 magnetization 1.7530951
augmentation part 2.3769110 magnetization 0.1650805
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1107
2.4132 1.9105 1.0659 0.9352 0.6390 0.4055 0.4055
free energy = -0.110817857132E+03 energy without entropy= -0.110802702350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4912842E-03 (-0.1996772E-04)
number of electron 54.0000028 magnetization 1.7530855
augmentation part 2.3780984 magnetization 0.1781928
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 = -0.110818348417E+03 energy without entropy= -0.110801658279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1123325E-03 (-0.3067481E-04)
number of electron 54.0000029 magnetization 1.7529783
augmentation part 2.3772407 magnetization 0.1678520
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0424
2.3683 1.3942 1.3942 1.0529 1.0529 0.4052 0.4052 0.6797 0.6285
free energy = -0.110818460749E+03 energy without entropy= -0.110803051092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.2129902E-04 (-0.1047251E-04)
number of electron 54.0000029 magnetization 1.7529628
augmentation part 2.3771322 magnetization 0.1671231
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0393
2.3510 1.5559 1.5559 1.0626 1.0626 0.4050 0.4050 0.6898 0.6898 0.6151
free energy = -0.110818439450E+03 energy without entropy= -0.110803088193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2178706E-04 (-0.1599102E-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
2.1759 2.1759 2.3761 1.1537 1.1537 0.4051 0.4051 0.8520 0.8520 0.6818
0.6152
free energy = -0.110818417663E+03 energy without entropy= -0.110803025303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 13) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1593427E-05 (-0.2928833E-04)
number of electron 54.0000029 magnetization 1.7531950
augmentation part 2.3770736 magnetization 0.1661859
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 = -0.110818419257E+03 energy without entropy= -0.110803236595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1187769E-03 (-0.1245310E-04)
number of electron 54.0000029 magnetization 1.7535342
augmentation part 2.3771550 magnetization 0.1673154
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 = -0.110818538033E+03 energy without entropy= -0.110803241205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1553724E-03 (-0.2186923E-05)
number of electron 54.0000029 magnetization 1.7538841
augmentation part 2.3771881 magnetization 0.1684626
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 = -0.110818693406E+03 energy without entropy= -0.110803297692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1232666E-03 (-0.4919240E-06)
number of electron 54.0000029 magnetization 1.7541545
augmentation part 2.3771572 magnetization 0.1686150
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
2.4847 2.4847 2.5682 1.9819 1.4846 0.4051 0.4051 0.9402 0.9402 0.9311
0.9311 0.6893 0.6893 0.7104 0.6066
free energy = -0.110818816672E+03 energy without entropy= -0.110803440770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7757705E-04 (-0.1701827E-06)
number of electron 54.0000029 magnetization 1.7545842
augmentation part 2.3771580 magnetization 0.1691623
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
2.4799 2.4799 2.6931 2.2364 1.2914 1.2914 1.2606 1.0155 1.0155 0.4051
0.4051 0.7334 0.7334 0.7010 0.6277 0.6147
free energy = -0.110818894250E+03 energy without entropy= -0.110803508812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9789792E-04 (-0.3134976E-06)
number of electron 54.0000029 magnetization 1.7549468
augmentation part 2.3771362 magnetization 0.1693572
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
2.4848 2.4848 3.2388 2.4842 1.5739 1.5739 1.0228 1.0228 0.4051 0.4051
0.8983 0.8080 0.8080 0.7357 0.6592 0.6592 0.6113
free energy = -0.110818992147E+03 energy without entropy= -0.110803630409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6505786E-04 (-0.2745374E-06)
number of electron 54.0000029 magnetization 1.7551847
augmentation part 2.3771409 magnetization 0.1697420
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
3.9582 2.4825 2.4825 2.5264 1.6913 1.5026 1.1023 1.1023 0.4051 0.4051
0.9460 0.9460 0.7809 0.7809 0.7015 0.6188 0.6170 0.6170
free energy = -0.110819057205E+03 energy without entropy= -0.110803684032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3405430E-04 (-0.1150753E-06)
number of electron 54.0000029 magnetization 1.7553670
augmentation part 2.3771358 magnetization 0.1698513
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
4.7326 2.4841 2.4841 2.5667 1.7961 1.4946 1.1768 1.1768 1.0588 1.0588
0.4051 0.4051 0.7914 0.7914 0.7441 0.6548 0.6548 0.5981 0.5981
free energy = -0.110819091260E+03 energy without entropy= -0.110803725717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2175268E-04 (-0.6213941E-07)
number of electron 54.0000029 magnetization 1.7555477
augmentation part 2.3771341 magnetization 0.1700248
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
5.0249 2.4832 2.4832 2.5771 1.8757 1.6567 1.3372 1.0485 1.0485 0.4051
0.4051 1.0368 0.8250 0.8250 0.8317 0.7315 0.7315 0.6182 0.6182 0.5563
free energy = -0.110819113012E+03 energy without entropy= -0.110803749703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 22) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1811242E-04 (-0.4638941E-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 2.7544 2.4140 1.8175 1.3824 1.1356 1.1356 1.0911
1.0911 0.4051 0.4051 0.8377 0.8377 0.7308 0.7308 0.6801 0.6325 0.6092
0.5344
free energy = -0.110819131125E+03 energy without entropy= -0.110803758196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 23) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1482641E-04 (-0.2577422E-07)
number of electron 54.0000029 magnetization 1.7558348
augmentation part 2.3771420 magnetization 0.1704177
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
6.5970 2.4832 2.4832 2.9836 2.4797 1.7123 1.6914 1.0855 1.0855 0.4051
0.4051 1.0945 1.0945 0.8951 0.8951 0.7650 0.7650 0.7195 0.6723 0.6352
0.6094 0.5275
free energy = -0.110819145951E+03 energy without entropy= -0.110803768847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 24) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6292714E-05 (-0.9119653E-08)
number of electron 54.0000029 magnetization 1.7558348
augmentation part 2.3771420 magnetization 0.1704177
free energy = -0.110819152244E+03 energy without entropy= -0.110803775871E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -10.4271 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 0.5948 -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 1104.43088 1809.08597 242.64741 254.45597 -446.52501 -219.46758
Hartree 1736.83379 2215.09850 1104.67799 159.57144 -342.78695 -186.95686
E(xc) -214.30515 -213.22608 -214.50833 0.51386 -0.11006 0.03732
Local -3402.61908 -4568.95079 -1939.00284 -408.81116 782.92377 410.61835
n-local -85.49781 -86.03889 -93.69090 -0.06958 -3.95800 -1.51241
augment 12.75467 12.56786 15.95373 0.07524 0.88665 -0.18184
Kinetic 844.95346 828.93671 879.87612 -5.69586 9.15501 -2.86853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5050962 -1.5825754 -3.1026791 0.0399088 -0.4145925 -0.3315442
in kB -0.3344674 -0.2112972 -0.4142535 0.0053284 -0.0553542 -0.0442661
external PRESSURE = -0.3200060 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.198E-04 0.121E-04
-.973E+02 0.469E+02 0.996E+02 0.979E+02 -.506E+02 -.998E+02 -.952E+00 0.345E+01 -.207E+00 -.745E-05 -.203E-04 0.641E-04
-.128E+03 -.140E+03 -.385E+00 0.128E+03 0.142E+03 0.110E+01 -.783E+00 -.251E+00 -.565E-01 -.384E-04 -.756E-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 0.708E-04 -.320E-04
-.597E+02 -.112E+03 0.832E+01 0.614E+02 0.117E+03 -.759E+01 -.157E+01 -.375E+01 -.506E+00 -.293E-04 0.422E-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 0.643E-04 0.113E-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 0.820E-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 0.760E-06 -.200E-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 -.854E-05 -.161E-04 -.771E-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 0.447E-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 -.822E-05 -.357E-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 0.766E-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 -.121E-04 0.675E-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 -.495E-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 -.998E-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 0.482E-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 -.668E-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 0.500E-04
-----------------------------------------------------------------------------------------------
-.257E+02 -.662E+02 -.139E+02 0.171E-12 0.995E-13 0.000E+00 0.257E+02 0.662E+02 0.139E+02 0.360E-03 0.122E-06 0.211E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.13577 9.87236 10.51664 -0.781637 -0.459921 0.551043
6.88833 11.01062 9.25704 -0.321034 -0.225577 -0.432776
7.37310 12.20018 9.62667 -0.147944 0.947973 0.660010
4.79850 7.82434 11.39350 0.285894 -0.073918 -0.172496
24.52087 10.15978 9.72887 0.145477 0.928524 0.227743
4.01696 11.54925 10.36015 -0.023113 0.548022 0.006520
6.30598 11.03889 8.31474 0.299424 -0.287898 0.056310
7.10358 13.07467 9.02509 0.523562 0.017207 -0.339559
7.83140 12.49093 10.59628 -0.121011 -0.619258 -0.366814
4.92066 6.83946 11.86266 0.198944 -0.001203 -0.114905
4.51023 8.56092 12.15871 0.058640 -0.063370 0.078671
4.01914 7.80945 10.63269 -0.342626 -0.207205 -0.039875
25.59247 9.85168 9.67476 0.144990 -0.105497 0.027915
24.39631 10.68442 8.74568 -0.050130 -0.076290 0.000175
24.42263 10.91504 10.55888 0.067387 -0.238013 -0.234410
2.93406 11.50499 10.31396 -0.489829 0.043328 -0.069733
4.30710 12.00909 11.31249 0.028577 0.034670 0.277504
4.39886 12.19594 9.56553 -0.059579 0.286502 -0.282918
6.04344 8.20206 10.72202 0.100098 0.681943 -0.068611
23.74127 9.07620 9.83811 -0.303316 -0.502005 -0.032464
4.51285 10.24583 10.21653 0.787225 -0.628016 0.268671
-----------------------------------------------------------------------------------
total drift: -0.015992 -0.003050 -0.027971
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.8191522438 eV
energy without entropy= -110.8037758709 energy(sigma->0) = -110.81402679
d Force = 0.4809723E-01[-0.337E-02, 0.996E-01] d Energy = 0.4861734E-01-0.520E-03
d Force = 0.4265519E+01[ 0.425E+01, 0.428E+01] d Ewald = 0.4266648E+01-0.113E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7465744E-01 (-0.7409822E+00)
number of electron 54.0000036 magnetization 1.7609751
augmentation part 2.3731986 magnetization 0.1082127
free energy = -0.110893803392E+03 energy without entropy= -0.110886358517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.2332450E-02 (-0.1436900E-01)
number of electron 54.0000035 magnetization 1.7573745
augmentation part 2.3869368 magnetization 0.2839093
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3324
0.3324
free energy = -0.110896135842E+03 energy without entropy= -0.110865571905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3301924E-03 (-0.1700067E-02)
number of electron 54.0000036 magnetization 1.7557970
augmentation part 2.3768004 magnetization 0.1862351
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7836
1.1615 0.4056
free energy = -0.110896466034E+03 energy without entropy= -0.110879463515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1704830E-02 (-0.6504284E-03)
number of electron 54.0000037 magnetization 1.7602757
augmentation part 2.3683322 magnetization 0.0643290
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8436
1.5202 0.5053 0.5053
free energy = -0.110898170864E+03 energy without entropy= -0.110897971008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1250758E-02 (-0.8478264E-03)
number of electron 54.0000035 magnetization 1.7578307
augmentation part 2.3866202 magnetization 0.2839903
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9627
2.1346 0.8901 0.4131 0.4131
free energy = -0.110896920106E+03 energy without entropy= -0.110867619708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4681688E-03 (-0.3080708E-03)
number of electron 54.0000036 magnetization 1.7584094
augmentation part 2.3758895 magnetization 0.1577960
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9881
2.2336 0.9451 0.9451 0.4084 0.4084
free energy = -0.110896451937E+03 energy without entropy= -0.110882267775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2052913E-02 (-0.5476519E-04)
number of electron 54.0000036 magnetization 1.7587692
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 = -0.110898504850E+03 energy without entropy= -0.110883172028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1434961E-03 (-0.1716012E-04)
number of electron 54.0000036 magnetization 1.7586005
augmentation part 2.3775451 magnetization 0.1799771
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 = -0.110898648346E+03 energy without entropy= -0.110881432536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8414633E-04 (-0.2896702E-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= 0.9838
2.2979 1.1234 1.1234 0.9464 0.9464 0.4072 0.4072 0.6182
free energy = -0.110898732492E+03 energy without entropy= -0.110882714968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4187312E-04 (-0.6392450E-05)
number of electron 54.0000036 magnetization 1.7586050
augmentation part 2.3769326 magnetization 0.1713671
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
2.3325 1.9331 1.9331 0.4071 0.4071 0.9199 0.9199 0.7443 0.6439
free energy = -0.110898774365E+03 energy without entropy= -0.110882677082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3396317E-04 (-0.1015085E-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 = -0.110898808328E+03 energy without entropy= -0.110882685897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 12) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1089830E-04 (-0.2067408E-04)
number of electron 54.0000036 magnetization 1.7587204
augmentation part 2.3768424 magnetization 0.1706834
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 = -0.110898819227E+03 energy without entropy= -0.110882861652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8754752E-04 (-0.6668550E-05)
number of electron 54.0000036 magnetization 1.7588037
augmentation part 2.3768220 magnetization 0.1707290
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
2.3556 2.3556 2.5196 1.9120 1.0834 0.9471 0.9471 0.4071 0.4071 0.7208
0.7208 0.6198
free energy = -0.110898906774E+03 energy without entropy= -0.110882925719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5300515E-04 (-0.2429833E-05)
number of electron 54.0000036 magnetization 1.7588598
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 = -0.110898959779E+03 energy without entropy= -0.110882930997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5668508E-04 (-0.3279218E-06)
number of electron 54.0000036 magnetization 1.7589350
augmentation part 2.3768155 magnetization 0.1709089
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
2.3474 2.3474 2.6202 1.8822 1.8822 1.1090 0.9596 0.9596 0.4071 0.4071
0.7569 0.7569 0.6296 0.6296
free energy = -0.110899016464E+03 energy without entropy= -0.110883038450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 16) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3804321E-04 (-0.1170365E-06)
number of electron 54.0000036 magnetization 1.7590205
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 = -0.110899054508E+03 energy without entropy= -0.110883146586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3092207E-04 (-0.1442732E-06)
number of electron 54.0000036 magnetization 1.7590930
augmentation part 2.3767941 magnetization 0.1709752
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
3.2743 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 = -0.110899085430E+03 energy without entropy= -0.110883115711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2617927E-04 (-0.8305922E-07)
number of electron 54.0000036 magnetization 1.7591676
augmentation part 2.3767920 magnetization 0.1710617
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
3.7410 2.3538 2.3538 2.4736 2.0014 1.2468 1.2468 1.0210 1.0210 0.4071
0.4071 0.8917 0.8917 0.7699 0.6598 0.6196 0.5846
free energy = -0.110899111609E+03 energy without entropy= -0.110883142358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2267318E-04 (-0.9515120E-07)
number of electron 54.0000036 magnetization 1.7592153
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 = -0.110899134282E+03 energy without entropy= -0.110883175972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1147624E-04 (-0.4635157E-07)
number of electron 54.0000036 magnetization 1.7592514
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 = -0.110899145758E+03 energy without entropy= -0.110883190050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 21) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7372285E-05 (-0.2244821E-07)
number of electron 54.0000036 magnetization 1.7592514
augmentation part 2.3767833 magnetization 0.1710429
free energy = -0.110899153131E+03 energy without entropy= -0.110883189620E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 1100.18297 1803.29345 246.96055 251.00322 -444.32346 -218.20824
Hartree 1735.08239 2211.48353 1104.71694 156.65832 -341.71608 -186.82492
E(xc) -214.30571 -213.23303 -214.46169 0.52491 -0.11693 0.03364
Local -3397.16172 -4559.91641 -1942.63173 -402.37321 779.81418 409.30784
n-local -85.37182 -85.85872 -93.78612 -0.26584 -3.86452 -1.43023
augment 12.77903 12.56610 15.97956 0.09042 0.86695 -0.18475
Kinetic 845.14042 828.90592 879.14986 -5.31605 9.14685 -2.99986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7102944 -1.8149988 -3.1284740 0.3217597 -0.1930268 -0.3065103
in kB -0.3618644 -0.2423292 -0.4176975 0.0429597 -0.0257719 -0.0409237
external PRESSURE = -0.3406303 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.270E-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 0.124E-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 -.936E-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 -.343E-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 0.853E-13 0.171E-12 -.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 -0.514028 -0.202418 0.317589
6.88768 11.00222 9.25148 -0.186087 -0.156669 -0.099219
7.37687 12.19023 9.63226 -0.220769 0.799453 0.408412
4.81057 7.81645 11.39220 0.144396 -0.021833 -0.177699
24.51719 10.16471 9.73289 0.379881 0.530736 -0.214972
4.00054 11.56983 10.36256 -0.019733 0.147109 -0.030667
6.33508 11.03146 8.29610 0.195179 -0.303730 0.014028
7.12077 13.05748 9.01246 0.573492 0.036861 -0.248104
7.83383 12.47515 10.60237 -0.162289 -0.573811 -0.332996
4.94213 6.83092 11.85378 0.232542 -0.045371 -0.095351
4.51135 8.54175 12.16658 0.073978 -0.078819 0.029595
4.02666 7.79283 10.63303 -0.289235 -0.185826 0.000753
25.59691 9.85106 9.67664 -0.087311 -0.031247 0.038606
24.39572 10.68782 8.74428 -0.038186 -0.115441 0.095001
24.42342 10.90792 10.55212 0.008541 0.036435 0.087736
2.91408 11.52376 10.31985 -0.354401 -0.030447 -0.085096
4.28602 12.02756 11.31354 0.084038 0.067429 0.337181
4.37677 12.21355 9.56564 -0.012414 0.282785 -0.310209
6.04474 8.21807 10.72111 0.081854 0.468511 -0.010019
23.74066 9.07570 9.83932 -0.259312 -0.415049 -0.019027
4.51078 10.25695 10.22207 0.369864 -0.208657 0.294458
-----------------------------------------------------------------------------------
total drift: -0.006340 -0.003143 -0.031636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.8991531307 eV
energy without entropy= -110.8831896205 energy(sigma->0) = -110.89383196
d Force = 0.7997767E-01[ 0.628E-01, 0.972E-01] d Energy = 0.8000089E-01-0.232E-04
d Force = 0.5727403E+01[ 0.582E+01, 0.563E+01] d Ewald = 0.5727285E+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 = 0.80910
trial = 0.25511
opt step = 0.72129 (harmonic = 0.72129) maximal distance =0.08228068
next E = -110.956506 (d E = -0.13735)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3852597E-01 (-0.2470785E+01)
number of electron 54.0000037 magnetization 1.7677359
augmentation part 2.3686935 magnetization 0.0657261
free energy = -0.110937671730E+03 energy without entropy= -0.110935964170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1220419E-01 (-0.4838635E-01)
number of electron 54.0000036 magnetization 1.7611581
augmentation part 2.3930586 magnetization 0.3618860
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3544
0.3544
free energy = -0.110949875919E+03 energy without entropy= -0.110912359892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7593355E-03 (-0.5532013E-02)
number of electron 54.0000037 magnetization 1.7600182
augmentation part 2.3735433 magnetization 0.1696268
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7839
1.1751 0.3928
free energy = -0.110950635254E+03 energy without entropy= -0.110935799323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3119830E-02 (-0.1659789E-02)
number of electron 54.0000038 magnetization 1.7673391
augmentation part 2.3648777 magnetization 0.0366188
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
1.5911 0.5561 0.5561
free energy = -0.110953755084E+03 energy without entropy= -0.110957341041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8598909E-03 (-0.2364977E-02)
number of electron 54.0000036 magnetization 1.7619167
augmentation part 2.3967763 magnetization 0.4272721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9791
2.1850 0.9101 0.4107 0.4107
free energy = -0.110954614975E+03 energy without entropy= -0.110912956972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.7625146E-02 (-0.1196888E-02)
number of electron 54.0000037 magnetization 1.7633662
augmentation part 2.3721208 magnetization 0.1268654
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
2.2889 0.9311 0.9311 0.3972 0.3972
free energy = -0.110946989829E+03 energy without entropy= -0.110936451457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7516147E-02 (-0.1535463E-03)
number of electron 54.0000037 magnetization 1.7638808
augmentation part 2.3748951 magnetization 0.1589959
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 = -0.110954505975E+03 energy without entropy= -0.110939178340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2897462E-03 (-0.4491102E-04)
number of electron 54.0000037 magnetization 1.7636560
augmentation part 2.3767626 magnetization 0.1849152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9263
2.3123 0.9257 0.9257 0.3960 0.3960 0.7643 0.7643
free energy = -0.110954795721E+03 energy without entropy= -0.110936282520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1560843E-03 (-0.4036629E-04)
number of electron 54.0000037 magnetization 1.7636988
augmentation part 2.3757550 magnetization 0.1727131
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9302
2.3065 0.8961 0.8961 0.9713 0.9713 0.3969 0.3969 0.6067
free energy = -0.110954951806E+03 energy without entropy= -0.110938013113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2794807E-05 (-0.4500816E-05)
number of electron 54.0000037 magnetization 1.7636988
augmentation part 2.3757550 magnetization 0.1727131
free energy = -0.110954954601E+03 energy without entropy= -0.110937926044E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 1091.89924 1792.94906 254.61935 244.35998 -439.92445 -216.00619
Hartree 1731.55062 2204.71299 1104.70553 151.34442 -339.71702 -186.55620
E(xc) -214.29477 -213.23319 -214.35657 0.54823 -0.13193 0.02763
Local -3386.31304 -4543.30396 -1949.04895 -390.37886 773.85608 406.82421
n-local -85.08085 -85.46575 -93.98088 -0.67229 -3.66694 -1.28596
augment 12.81457 12.54208 16.04466 0.12908 0.81834 -0.17117
Kinetic 845.37545 828.79178 877.90643 -4.55131 9.01138 -3.03885
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1046301 -2.0628462 -3.1662807 0.7792510 0.2454665 -0.2065093
in kB -0.4145140 -0.2754205 -0.4227453 0.1040415 0.0327734 -0.0275720
external PRESSURE = -0.3708932 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.568E-13 -.426E-13 -.142E-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 -0.006166 0.271059 -0.113186
6.88649 10.98685 9.24132 0.021408 -0.020691 0.482116
7.38376 12.17206 9.64247 -0.360957 0.557999 -0.083904
4.83263 7.80202 11.38983 -0.110507 0.074102 -0.172974
24.51046 10.17371 9.74023 0.773304 -0.273370 -1.129094
3.97055 11.60743 10.36697 -0.038012 -0.523392 -0.096002
6.38826 11.01790 8.26206 0.041369 -0.332503 -0.017093
7.15219 13.02607 8.98937 0.669040 0.049907 -0.053119
7.83826 12.44631 10.61349 -0.231068 -0.488660 -0.272368
4.98136 6.81531 11.83756 0.298574 -0.114074 -0.065299
4.51341 8.50672 12.18098 0.113941 -0.119741 -0.075056
4.04041 7.76247 10.63365 -0.183982 -0.143291 0.074488
25.60501 9.84994 9.68006 -0.482887 0.095085 0.063599
24.39465 10.69402 8.74174 -0.017202 -0.179076 0.268043
24.42487 10.89490 10.53977 -0.097466 0.612207 0.773470
2.87756 11.55807 10.33063 -0.115121 -0.158290 -0.113054
4.24749 12.06130 11.31547 0.186729 0.128788 0.454274
4.33640 12.24572 9.56586 0.072838 0.277401 -0.362578
6.04712 8.24732 10.71943 0.028084 0.042917 0.106430
23.73955 9.07480 9.84153 -0.168826 -0.250913 0.011403
4.50698 10.27727 10.23218 -0.393094 0.494537 0.319905
-----------------------------------------------------------------------------------
total drift: 0.000260 0.000355 -0.041822
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.9549546006 eV
energy without entropy= -110.9379260444 energy(sigma->0) = -110.94927842
d Force = 0.5620339E-01[-0.234E-02, 0.115E+00] d Energy = 0.5580147E-01 0.402E-03
d Force = 0.1096956E+02[ 0.113E+02, 0.106E+02] d Ewald = 0.1096937E+02 0.191E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7187728E-01 (-0.1134644E+01)
number of electron 54.0000019 magnetization 1.7654912
augmentation part 2.3715752 magnetization 0.1514343
free energy = -0.111026829087E+03 energy without entropy= -0.111015901316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.9032162E-02 (-0.2198151E-01)
number of electron 54.0000018 magnetization 1.7625818
augmentation part 2.3777337 magnetization 0.2273806
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5545
0.5545
free energy = -0.111035861249E+03 energy without entropy= -0.111012163942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.7348111E-03 (-0.1564736E-02)
number of electron 54.0000018 magnetization 1.7612989
augmentation part 2.3721473 magnetization 0.1845682
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7957
1.0577 0.5336
free energy = -0.111035126438E+03 energy without entropy= -0.111020188885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1140112E-02 (-0.1114305E-02)
number of electron 54.0000018 magnetization 1.7636510
augmentation part 2.3646961 magnetization 0.0708446
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6406
1.0841 0.4188 0.4188
free energy = -0.111036266551E+03 energy without entropy= -0.111035285103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2856465E-02 (-0.3283858E-03)
number of electron 54.0000018 magnetization 1.7633646
augmentation part 2.3738354 magnetization 0.1757697
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8042
1.1918 1.1918 0.4165 0.4165
free energy = -0.111033410085E+03 energy without entropy= -0.111016887660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2625822E-02 (-0.6472938E-03)
number of electron 54.0000018 magnetization 1.7628569
augmentation part 2.3727458 magnetization 0.1684761
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
2.0635 2.0635 0.7949 0.4230 0.4230
free energy = -0.111036035907E+03 energy without entropy= -0.111020809057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1613155E-02 (-0.8479639E-03)
number of electron 54.0000018 magnetization 1.7641663
augmentation part 2.3701199 magnetization 0.1400342
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
2.5231 2.5231 1.0166 0.7244 0.4188 0.4188
free energy = -0.111034422752E+03 energy without entropy= -0.111023756933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1123543E-02 (-0.4770707E-03)
number of electron 54.0000018 magnetization 1.7637263
augmentation part 2.3755933 magnetization 0.2026310
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 = -0.111033299209E+03 energy without entropy= -0.111014158866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3565326E-02 (-0.9601496E-03)
number of electron 54.0000018 magnetization 1.7634352
augmentation part 2.3742433 magnetization 0.1852691
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 = -0.111036864536E+03 energy without entropy= -0.111019744399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2242708E-03 (-0.7549233E-03)
number of electron 54.0000018 magnetization 1.7635167
augmentation part 2.3729959 magnetization 0.1690610
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 0.7176 0.6048
free energy = -0.111036640265E+03 energy without entropy= -0.111021552407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4311527E-03 (-0.5802377E-03)
number of electron 54.0000018 magnetization 1.7635865
augmentation part 2.3729156 magnetization 0.1684301
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
2.5082 2.5082 2.3400 1.0606 1.0606 0.4167 0.4167 0.7564 0.7564 0.6402
free energy = -0.111036209112E+03 energy without entropy= -0.111021190809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1954479E-02 (-0.6521188E-04)
number of electron 54.0000018 magnetization 1.7635918
augmentation part 2.3731794 magnetization 0.1716746
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
2.5423 2.5423 2.3278 1.1361 1.1361 0.4166 0.4166 0.9474 0.9474 0.7022
0.6010
free energy = -0.111038163591E+03 energy without entropy= -0.111022721834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6491921E-03 (-0.4191291E-05)
number of electron 54.0000018 magnetization 1.7636108
augmentation part 2.3733199 magnetization 0.1733548
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 = -0.111038812783E+03 energy without entropy= -0.111023216939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 14) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1781630E-03 (-0.8175616E-05)
number of electron 54.0000018 magnetization 1.7636427
augmentation part 2.3732979 magnetization 0.1734371
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
2.5610 2.5610 2.4426 1.6091 1.6091 1.1155 1.1155 0.4166 0.4166 0.8534
0.8534 0.6696 0.6199
free energy = -0.111038990946E+03 energy without entropy= -0.111023368535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1468932E-03 (-0.1703048E-05)
number of electron 54.0000018 magnetization 1.7636521
augmentation part 2.3733743 magnetization 0.1747975
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
2.5604 2.5604 2.4886 1.8155 1.4780 1.1412 1.1412 0.4166 0.4166 1.0058
0.8661 0.7060 0.6093 0.6183
free energy = -0.111039137839E+03 energy without entropy= -0.111023366838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 16) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4958839E-04 (-0.3395211E-06)
number of electron 54.0000018 magnetization 1.7636697
augmentation part 2.3733389 magnetization 0.1744064
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
2.5605 2.5605 2.5115 1.7110 1.7110 1.2873 1.2873 0.4166 0.4166 1.0530
0.8332 0.8332 0.6174 0.6478 0.6478
free energy = -0.111039187428E+03 energy without entropy= -0.111023457195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6519141E-04 (-0.1652270E-06)
number of electron 54.0000018 magnetization 1.7636854
augmentation part 2.3733070 magnetization 0.1741346
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2963
2.5585 2.5585 2.6926 2.0888 1.5950 1.3388 1.3388 1.1287 1.1287 0.4166
0.4166 0.8640 0.7227 0.6218 0.6353 0.6353
free energy = -0.111039252619E+03 energy without entropy= -0.111023556873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4817946E-04 (-0.2083553E-06)
number of electron 54.0000018 magnetization 1.7636913
augmentation part 2.3732843 magnetization 0.1739365
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
2.5594 2.5594 3.0200 2.3793 1.5197 1.5197 1.2227 1.2227 0.4166 0.4166
1.1317 0.8440 0.8440 0.7657 0.6512 0.6210 0.6052
free energy = -0.111039300799E+03 energy without entropy= -0.111023626226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2268112E-04 (-0.1388860E-06)
number of electron 54.0000018 magnetization 1.7636936
augmentation part 2.3733058 magnetization 0.1742061
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
2.5588 2.5588 3.1755 2.4446 1.4872 1.4872 1.3608 1.3608 0.4166 0.4166
1.0271 1.0271 0.8186 0.8186 0.6979 0.6333 0.6088 0.5515
free energy = -0.111039323480E+03 energy without entropy= -0.111023621245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 20) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1816599E-04 (-0.8566154E-07)
number of electron 54.0000018 magnetization 1.7637010
augmentation part 2.3732969 magnetization 0.1740568
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3435
3.7843 2.5589 2.5589 2.4820 1.7983 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 = -0.111039341646E+03 energy without entropy= -0.111023655920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 21) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1813228E-04 (-0.8615414E-07)
number of electron 54.0000018 magnetization 1.7637047
augmentation part 2.3733115 magnetization 0.1742504
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
5.1096 2.5590 2.5590 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 = -0.111039359778E+03 energy without entropy= -0.111023654088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 22) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9598243E-05 (-0.3073019E-07)
number of electron 54.0000018 magnetization 1.7637047
augmentation part 2.3733115 magnetization 0.1742504
free energy = -0.111039369376E+03 energy without entropy= -0.111023667857E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.4762 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 -42.3624 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
-4.453 2.536 0.999 0.864 1.401 -0.354 -0.213 -0.501
-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
0.573 -0.367 0.013 -0.049 0.002 -0.013 -0.019 -0.007
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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 1090.35886 1785.43646 255.62943 237.16321 -442.54405 -216.77012
Hartree 1730.15354 2199.68521 1103.28372 148.29425 -339.39276 -186.54712
E(xc) -214.23116 -213.17968 -214.24298 0.55298 -0.14959 0.02644
Local -3382.91430 -4531.21685 -1949.12345 -381.29008 775.29937 406.96762
n-local -84.81385 -85.09653 -94.05825 -0.82274 -3.54833 -1.44568
augment 12.76520 12.51325 16.14986 0.20183 0.81450 -0.09355
Kinetic 844.52826 828.24684 877.52868 -3.69593 9.47985 -2.30516
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2092939 -2.6671578 -3.8888393 0.4034998 -0.0410163 -0.1675695
in kB -0.4284882 -0.3561050 -0.5192175 0.0538732 -0.0054763 -0.0223730
external PRESSURE = -0.4346036 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.555E-05 -.533E-04 -.296E-04
-.915E+02 0.478E+02 0.101E+03 0.922E+02 -.513E+02 -.100E+03 -.602E+00 0.389E+01 0.104E+00 -.948E-04 -.565E-04 0.396E-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 0.783E-04 -.320E-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 0.755E-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 0.635E-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 0.638E-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 0.848E-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 0.247E-04 -.229E-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 0.856E-05 -.126E-05 0.339E-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 0.975E-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 0.000E+00 0.142E-13 0.355E-13 0.237E+02 0.641E+02 0.164E+02 -.114E-03 0.142E-03 -.355E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08059 9.90962 10.56993 0.139497 0.430471 -0.226316
6.88613 10.97726 9.24332 0.068987 0.312992 0.453102
7.38183 12.17051 9.64720 -0.413910 -0.112795 -0.323194
4.84403 7.79459 11.38549 -0.137373 -0.049954 -0.052621
24.51941 10.17453 9.72567 0.240112 -0.185879 -0.313248
3.95188 11.62124 10.36800 0.009885 -0.140625 0.027258
6.42093 11.00415 8.24130 0.056804 -0.359735 0.186119
7.18233 13.00802 8.97460 0.631520 0.245550 -0.097155
7.83704 12.42077 10.61560 -0.209315 -0.307860 -0.082014
5.00997 6.80401 11.82671 0.287768 -0.022046 -0.110008
4.51656 8.48364 12.18837 0.111284 -0.116528 -0.112715
4.04558 7.74181 10.63527 -0.134410 -0.106136 0.062726
25.60177 9.85086 9.68319 -0.262473 -0.005269 0.045175
24.39372 10.69473 8.74471 -0.045711 -0.070301 -0.015104
24.42410 10.89737 10.54534 -0.001024 0.270419 0.344955
2.85367 11.57603 10.33520 0.039574 -0.213865 -0.119204
4.22747 12.08376 11.32426 0.110187 0.021056 0.160243
4.31336 12.26972 9.55989 0.004220 0.065834 -0.137534
6.04902 8.26562 10.72021 -0.037614 -0.084080 0.115065
23.73604 9.07004 9.84305 0.073338 -0.009624 -0.079839
4.49809 10.29780 10.24364 -0.531348 0.438377 0.274311
-----------------------------------------------------------------------------------
total drift: -0.000360 0.019248 -0.019554
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0393693763 eV
energy without entropy= -111.0236678573 energy(sigma->0) = -111.03413554
d Force = 0.8363454E-01[ 0.571E-01, 0.110E+00] d Energy = 0.8441478E-01-0.780E-03
d Force = 0.8042834E+01[ 0.824E+01, 0.784E+01] d Ewald = 0.8042858E+01-0.237E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.084415 1 .order -0.083635 -0.110209 -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 = 0.80456
trial = 0.34834
opt step = 0.66827 (harmonic = 0.72233) maximal distance =0.06266751
next E = -111.066176 (d E = -0.11122)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2048179E-01 (-0.9542263E+00)
number of electron 53.9999982 magnetization 1.7660252
augmentation part 2.3684946 magnetization 0.1469835
free energy = -0.111059841569E+03 energy without entropy= -0.111051162623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6169873E-02 (-0.1924511E-01)
number of electron 53.9999981 magnetization 1.7635792
augmentation part 2.3756458 magnetization 0.2285134
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4882
0.4882
free energy = -0.111066011442E+03 energy without entropy= -0.111042666138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1442660E-02 (-0.1766377E-02)
number of electron 53.9999981 magnetization 1.7620405
augmentation part 2.3717617 magnetization 0.2087548
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5485
0.5485 0.5485
free energy = -0.111067454102E+03 energy without entropy= -0.111050065432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4243047E-05 (-0.1134623E-02)
number of electron 53.9999981 magnetization 1.7626882
augmentation part 2.3638254 magnetization 0.1016286
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3656
0.5159 0.5159 0.0651
free energy = -0.111067458345E+03 energy without entropy= -0.111063573020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4809937E-02 (-0.7158521E-04)
number of electron 53.9999981 magnetization 1.7625760
augmentation part 2.3663062 magnetization 0.1277253
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5566
0.7094 0.7201 0.3984 0.3984
free energy = -0.111062648408E+03 energy without entropy= -0.111054566701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1680158E-02 (-0.2563018E-04)
number of electron 53.9999981 magnetization 1.7637206
augmentation part 2.3657705 magnetization 0.1216929
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5793
1.0721 0.7021 0.4551 0.3335 0.3335
free energy = -0.111060968250E+03 energy without entropy= -0.111053881319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5352695E-02 (-0.1487319E-02)
number of electron 53.9999982 magnetization 1.7631091
augmentation part 2.3666305 magnetization 0.1268785
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
2.4990 2.4990 0.8645 0.6590 0.4227 0.4227
free energy = -0.111055615555E+03 energy without entropy= -0.111046625079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9314815E-02 (-0.2331722E-02)
number of electron 53.9999981 magnetization 1.7640334
augmentation part 2.3673488 magnetization 0.1367493
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
2.4483 2.4483 1.8827 0.8676 0.4251 0.4251 0.5938
free energy = -0.111064930370E+03 energy without entropy= -0.111054844017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7416034E-03 (-0.1838371E-02)
number of electron 53.9999981 magnetization 1.7644694
augmentation part 2.3707385 magnetization 0.1702504
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
2.3820 2.3820 2.2029 0.4256 0.4256 0.9569 0.6966 0.6557
free energy = -0.111064188767E+03 energy without entropy= -0.111049532413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3788784E-02 (-0.6492636E-03)
number of electron 53.9999981 magnetization 1.7636357
augmentation part 2.3735960 magnetization 0.2056859
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
2.3515 2.3515 2.2540 0.4260 0.4260 0.9762 0.9762 0.7283 0.6197
free energy = -0.111067977550E+03 energy without entropy= -0.111049244346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6115346E-03 (-0.8481733E-04)
number of electron 53.9999981 magnetization 1.7637492
augmentation part 2.3704919 magnetization 0.1713123
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
2.4002 2.4002 2.3286 1.1798 1.1798 0.4260 0.4260 0.7057 0.7057 0.6065
free energy = -0.111068589085E+03 energy without entropy= -0.111054606552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2964808E-03 (-0.2135748E-03)
number of electron 53.9999981 magnetization 1.7637938
augmentation part 2.3704067 magnetization 0.1709543
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
2.4306 2.4306 2.4039 1.3886 1.3886 0.4261 0.4261 0.7660 0.7660 0.6057
0.6991
free energy = -0.111068292604E+03 energy without entropy= -0.111054238854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7804492E-03 (-0.3332086E-04)
number of electron 53.9999981 magnetization 1.7638004
augmentation part 2.3707407 magnetization 0.1748239
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
2.4490 2.4490 2.4110 1.6219 1.3179 0.4261 0.4261 0.8975 0.8975 0.7802
0.6269 0.6269
free energy = -0.111069073053E+03 energy without entropy= -0.111054525310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 14) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1614286E-03 (-0.2468452E-04)
number of electron 53.9999981 magnetization 1.7637940
augmentation part 2.3707738 magnetization 0.1747842
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
2.4534 2.4534 2.4482 1.8760 1.5230 0.4261 0.4261 1.0528 1.0528 0.7622
0.7622 0.6195 0.6195
free energy = -0.111069234482E+03 energy without entropy= -0.111054678470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2362377E-03 (-0.4161101E-05)
number of electron 53.9999981 magnetization 1.7637892
augmentation part 2.3708594 magnetization 0.1756025
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
2.4541 2.4541 2.5125 2.0161 2.0161 0.4261 0.4261 1.0443 1.0443 0.8063
0.8063 0.7048 0.6092 0.6092
free energy = -0.111069470720E+03 energy without entropy= -0.111054813899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7458467E-04 (-0.1755679E-05)
number of electron 53.9999982 magnetization 1.7637595
augmentation part 2.3709135 magnetization 0.1763345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
2.4537 2.4537 2.6342 2.6342 2.1814 1.1856 1.1856 0.4261 0.4261 0.8224
0.8224 0.8195 0.6780 0.6041 0.6041
free energy = -0.111069545304E+03 energy without entropy= -0.111054782208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5800589E-04 (-0.3362080E-06)
number of electron 53.9999982 magnetization 1.7637513
augmentation part 2.3709226 magnetization 0.1765114
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
2.4539 2.4539 2.6816 2.6816 2.1443 1.2228 1.2228 0.4261 0.4261 0.8774
0.8774 0.7727 0.7727 0.6563 0.6005 0.6005
free energy = -0.111069603310E+03 energy without entropy= -0.111054820806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 18) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1289496E-04 (-0.1417125E-06)
number of electron 53.9999982 magnetization 1.7637407
augmentation part 2.3709284 magnetization 0.1765191
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
2.4538 2.4538 2.6312 2.6312 2.2930 0.4261 0.4261 1.2067 1.2067 1.0016
1.0016 0.7806 0.7806 0.7926 0.6206 0.6206 0.5968
free energy = -0.111069616205E+03 energy without entropy= -0.111054828483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 19) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1688842E-04 (-0.6814376E-07)
number of electron 53.9999982 magnetization 1.7637072
augmentation part 2.3709339 magnetization 0.1765167
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
2.4538 2.4538 2.9104 2.9104 2.4240 1.5390 0.4261 0.4261 1.1177 1.1177
1.1462 0.9993 0.7856 0.7856 0.7049 0.6139 0.6118 0.6118
free energy = -0.111069633093E+03 energy without entropy= -0.111054835472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 20) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2066680E-04 (-0.7367815E-07)
number of electron 53.9999982 magnetization 1.7637013
augmentation part 2.3709202 magnetization 0.1763365
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
2.4538 2.4538 3.1047 2.7790 2.4337 1.8068 0.4261 0.4261 1.1124 1.1124
1.0021 1.0021 0.8578 0.7560 0.7560 0.6479 0.6479 0.5979 0.5979
free energy = -0.111069653760E+03 energy without entropy= -0.111054884761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 21) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3854406E-05 (-0.1275194E-07)
number of electron 53.9999982 magnetization 1.7637013
augmentation part 2.3709202 magnetization 0.1763365
free energy = -0.111069657615E+03 energy without entropy= -0.111054886949E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -14.5993 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 1088.89784 1778.44603 256.34207 230.36843 -444.69376 -217.52186
Hartree 1728.68719 2194.78879 1102.08602 145.54603 -339.38602 -186.15243
E(xc) -214.16307 -213.12235 -214.11953 0.56136 -0.17412 0.03744
Local -3379.44124 -4519.49660 -1949.38666 -372.98103 777.20081 406.03899
n-local -84.52553 -84.69301 -94.21702 -1.01596 -3.30273 -1.79621
augment 12.70803 12.46758 16.29347 0.29400 0.74430 0.08090
Kinetic 843.57282 827.47018 877.53531 -2.68483 9.27111 -0.76222
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3198054 -3.1952303 -4.5222037 0.0879883 -0.3404138 -0.0753923
in kB -0.4432431 -0.4266105 -0.6037810 0.0117477 -0.0454503 -0.0100660
external PRESSURE = -0.4912115 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.172E-05 -.281E-03 -.128E-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 0.879E-05 0.315E-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 0.647E-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 -.683E-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 -.458E-04 -.246E-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 -.374E-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 -.666E-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 -.673E-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 -.591E-04 -.497E-05
-.198E+03 0.177E+03 0.308E+02 0.227E+03 -.197E+03 -.437E+02 -.289E+02 0.205E+02 0.130E+02 -.105E-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 0.168E-03 0.965E-05 -.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 -.485E-03 -.372E-04
-----------------------------------------------------------------------------------------------
-.221E+02 -.635E+02 -.170E+02 0.000E+00 0.171E-12 0.213E-13 0.221E+02 0.636E+02 0.170E+02 -.289E-05 -.415E-02 -.454E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.06634 9.92221 10.58237 0.273462 0.565748 -0.344077
6.88580 10.96846 9.24515 0.101108 0.611609 0.394254
7.38007 12.16909 9.65155 -0.474710 -0.681559 -0.554090
4.85450 7.78777 11.38151 -0.161547 -0.157739 0.059918
24.52763 10.17528 9.71230 -0.267341 -0.141293 0.353051
3.93473 11.63393 10.36895 0.043431 0.195971 0.138370
6.45093 10.99153 8.22224 0.072835 -0.383100 0.401536
7.21000 12.99144 8.96104 0.608216 0.400235 -0.122172
7.83592 12.39731 10.61754 -0.184285 -0.146181 0.093904
5.03624 6.79363 11.81675 0.276093 0.069785 -0.152267
4.51945 8.46245 12.19516 0.114513 -0.118272 -0.153613
4.05033 7.72284 10.63676 -0.083741 -0.069989 0.055712
25.59879 9.85171 9.68607 -0.044524 -0.099715 0.061169
24.39286 10.69539 8.74744 -0.075871 0.062274 -0.291830
24.42340 10.89963 10.55045 0.096546 -0.026651 -0.004706
2.83174 11.59253 10.33941 0.178086 -0.265639 -0.125418
4.20908 12.10438 11.33234 0.046427 -0.073473 -0.094528
4.29219 12.29176 9.55441 -0.050568 -0.121427 0.059424
6.05077 8.28244 10.72093 -0.104972 -0.212327 0.127111
23.73282 9.06567 9.84444 0.295655 0.203970 -0.134395
4.48993 10.31666 10.25417 -0.658812 0.387775 0.232647
-----------------------------------------------------------------------------------
total drift: -0.004167 0.019197 -0.019659
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.0696576146 eV
energy without entropy= -111.0548869490 energy(sigma->0) = -111.06473406
d Force = 0.3044445E-01[ 0.848E-02, 0.524E-01] d Energy = 0.3028824E-01 0.156E-03
d Force = 0.7738826E+01[ 0.791E+01, 0.757E+01] d Ewald = 0.7738946E+01-0.120E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4914422E-01 (-0.1054802E+01)
number of electron 53.9999940 magnetization 1.7656439
augmentation part 2.3745458 magnetization 0.1520238
free energy = -0.111118797978E+03 energy without entropy= -0.111108347493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1402431E-01 (-0.2356261E-01)
number of electron 53.9999940 magnetization 1.7641366
augmentation part 2.3749931 magnetization 0.2015152
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6498
0.6498
free energy = -0.111132822289E+03 energy without entropy= -0.111113822960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1644726E-02 (-0.1271878E-02)
number of electron 53.9999940 magnetization 1.7635490
augmentation part 2.3724946 magnetization 0.1819787
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8362
1.0498 0.6227
free energy = -0.111131177563E+03 energy without entropy= -0.111118103164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6199636E-03 (-0.1011897E-02)
number of electron 53.9999940 magnetization 1.7649966
augmentation part 2.3670969 magnetization 0.0872433
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6503
1.0812 0.4349 0.4349
free energy = -0.111131797526E+03 energy without entropy= -0.111129553621E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1911358E-02 (-0.1639508E-03)
number of electron 53.9999940 magnetization 1.7651365
augmentation part 2.3724331 magnetization 0.1480887
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7333
1.0531 1.0531 0.4135 0.4135
free energy = -0.111129886169E+03 energy without entropy= -0.111118292018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1168512E-02 (-0.5075295E-03)
number of electron 53.9999940 magnetization 1.7653474
augmentation part 2.3729621 magnetization 0.1669289
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6087
1.0364 1.0364 0.4139 0.4139 0.1429
free energy = -0.111131054681E+03 energy without entropy= -0.111117744742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1671901E-02 (-0.5271396E-04)
number of electron 53.9999940 magnetization 1.7661135
augmentation part 2.3738166 magnetization 0.1785491
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
2.2579 2.2579 0.9872 0.8473 0.4263 0.4263
free energy = -0.111129382779E+03 energy without entropy= -0.111114563891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1265040E-02 (-0.6090182E-03)
number of electron 53.9999939 magnetization 1.7653778
augmentation part 2.3756824 magnetization 0.2055781
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
2.0360 2.0360 1.9824 0.9439 0.4189 0.4189 0.6736
free energy = -0.111130647819E+03 energy without entropy= -0.111112094137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2383653E-03 (-0.4274693E-03)
number of electron 53.9999940 magnetization 1.7657396
augmentation part 2.3724437 magnetization 0.1610299
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 = -0.111130886185E+03 energy without entropy= -0.111119056288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5397078E-03 (-0.4233459E-03)
number of electron 53.9999940 magnetization 1.7656102
augmentation part 2.3740361 magnetization 0.1791515
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 = -0.111131425892E+03 energy without entropy= -0.111116745959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1288873E-03 (-0.2576639E-03)
number of electron 53.9999940 magnetization 1.7657114
augmentation part 2.3732790 magnetization 0.1737097
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
2.2840 2.2840 2.3454 1.1595 1.1595 0.4183 0.4183 0.7327 0.6667 0.6178
free energy = -0.111131554780E+03 energy without entropy= -0.111117773304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3623837E-03 (-0.1113684E-03)
number of electron 53.9999940 magnetization 1.7657934
augmentation part 2.3733553 magnetization 0.1739842
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
2.4042 2.4042 2.3514 0.4183 0.4183 1.0622 1.0622 0.8840 0.8840 0.7181
0.6065
free energy = -0.111131917163E+03 energy without entropy= -0.111118023705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 13) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3191839E-03 (-0.4670233E-04)
number of electron 53.9999940 magnetization 1.7658149
augmentation part 2.3735680 magnetization 0.1752827
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.4701 2.4701 2.3551 1.1789 1.1789 1.0171 1.0171 0.4183 0.4183 0.7073
0.6240 0.6240
free energy = -0.111132236347E+03 energy without entropy= -0.111118165911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 14) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3217242E-03 (-0.8729396E-05)
number of electron 53.9999940 magnetization 1.7660450
augmentation part 2.3734563 magnetization 0.1743081
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3010
2.5316 2.5316 2.3580 1.8085 1.8085 1.1411 1.1411 0.4183 0.4183 0.7621
0.7621 0.6156 0.6156
free energy = -0.111132558071E+03 energy without entropy= -0.111118681547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 15) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1462134E-03 (-0.4553586E-04)
number of electron 53.9999940 magnetization 1.7661220
augmentation part 2.3735057 magnetization 0.1758029
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
2.5298 2.5298 2.3285 1.8419 1.8419 1.2473 1.1129 0.4183 0.4183 0.8040
0.8040 0.6726 0.6004 0.5781
free energy = -0.111132411858E+03 energy without entropy= -0.111118326276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 16) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3431179E-03 (-0.2751931E-05)
number of electron 53.9999940 magnetization 1.7661745
augmentation part 2.3736679 magnetization 0.1776634
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
2.5236 2.5236 2.2860 1.9277 1.9277 1.1638 1.0282 1.0282 0.4183 0.4183
0.9399 0.7892 0.6289 0.6289 0.5648
free energy = -0.111132754976E+03 energy without entropy= -0.111118445796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 17) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2986696E-05 (-0.2856051E-05)
number of electron 53.9999940 magnetization 1.7661745
augmentation part 2.3736679 magnetization 0.1776634
free energy = -0.111132757963E+03 energy without entropy= -0.111118630669E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -0.469
-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 -0.469 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 1088.27854 1780.09374 253.20931 231.79104 -442.52667 -220.45224
Hartree 1729.82643 2192.99548 1100.73232 143.76050 -338.41362 -186.37416
E(xc) -214.22806 -213.15586 -214.17004 0.57430 -0.18299 0.04785
Local -3380.29974 -4517.70008 -1945.89275 -371.96676 774.66080 408.39699
n-local -84.70020 -85.02897 -94.20587 -1.00874 -3.26073 -2.04643
augment 12.67550 12.41272 16.31475 0.30452 0.70182 0.16847
Kinetic 844.14866 827.46408 878.20253 -2.77542 9.29829 -0.04051
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3547131 -1.9747424 -4.8655959 0.6794274 0.2768910 -0.3000298
in kB -0.4479038 -0.2636573 -0.6496290 0.0907136 0.0369690 -0.0400584
external PRESSURE = -0.4537300 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.810E-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 -.940E-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 -.596E-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 -.725E-04 -.191E-03 -.112E-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 0.609E-05 0.814E-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 -.346E-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 0.396E-02 -.110E-02 -.105E-02
-----------------------------------------------------------------------------------------------
-.206E+02 -.637E+02 -.165E+02 -.853E-13 -.284E-12 -.284E-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 -0.069268 0.167654 -0.207750
6.88755 10.97374 9.25443 -0.470635 -0.489257 -0.377614
7.36924 12.15442 9.64393 0.324854 0.676837 0.117309
4.85948 7.77929 11.37959 -0.067574 -0.134609 0.027315
24.52874 10.17306 9.70886 -0.391456 0.127440 0.412486
3.92217 11.64775 10.37245 -0.093155 0.441685 0.122173
6.47585 10.97403 8.21531 0.085045 -0.386052 0.564693
7.24376 12.98643 8.94799 0.579157 0.238953 -0.031440
7.83138 12.37604 10.62092 -0.370786 -0.134057 -0.175977
5.06229 6.78690 11.80592 0.234872 0.029411 -0.125147
4.52400 8.44351 12.19742 0.058798 -0.072907 -0.088425
4.05238 7.70660 10.63903 -0.076250 -0.057686 0.033808
25.59558 9.85039 9.68953 0.080477 -0.126746 0.054122
24.39068 10.69715 8.74377 -0.042952 0.036895 -0.223050
24.42477 10.90087 10.55436 0.121080 -0.154036 -0.150606
2.81811 11.60016 10.34020 0.201080 -0.203069 -0.101902
4.19561 12.11906 11.33678 0.014174 -0.025751 -0.130368
4.27462 12.30660 9.55131 -0.062183 -0.165316 0.145768
6.05005 8.29137 10.72402 -0.106947 0.140966 0.031700
23.73618 9.06631 9.84286 0.237386 0.114334 -0.110498
4.47044 10.33912 10.26703 -0.185716 -0.024689 0.213401
-----------------------------------------------------------------------------------
total drift: -0.000240 0.007772 -0.016054
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1327579626 eV
energy without entropy= -111.1186306686 energy(sigma->0) = -111.12804886
d Force = 0.6266463E-01[ 0.271E-01, 0.983E-01] d Energy = 0.6310035E-01-0.436E-03
d Force = 0.2103117E+01[ 0.213E+01, 0.208E+01] d Ewald = 0.2104292E+01-0.118E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.063100 1 .order -0.062665 -0.098264 -0.027065
(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 = 0.60723
trial = 0.41233
opt step = 0.56160 (harmonic = 0.56907) maximal distance =0.04597983
next E = -111.137678 (d E = -0.06802)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3026376E-02 (-0.1384012E+00)
number of electron 53.9999932 magnetization 1.7670862
augmentation part 2.3749232 magnetization 0.1662168
free energy = -0.111135781351E+03 energy without entropy= -0.111123374659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1782493E-02 (-0.3200351E-02)
number of electron 53.9999932 magnetization 1.7664181
augmentation part 2.3750902 magnetization 0.1892717
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5694
0.5694
free energy = -0.111137563844E+03 energy without entropy= -0.111121224894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2412394E-03 (-0.1784576E-03)
number of electron 53.9999932 magnetization 1.7662954
augmentation part 2.3738987 magnetization 0.1779442
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7646
0.9588 0.5705
free energy = -0.111137322605E+03 energy without entropy= -0.111123932119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1143736E-03 (-0.1266678E-03)
number of electron 53.9999932 magnetization 1.7671450
augmentation part 2.3720869 magnetization 0.1434136
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6494
1.0169 0.4656 0.4656
free energy = -0.111137436978E+03 energy without entropy= -0.111127788027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4456586E-03 (-0.3968393E-04)
number of electron 53.9999932 magnetization 1.7669410
augmentation part 2.3755008 magnetization 0.1832926
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7035
1.0123 1.0123 0.3948 0.3948
free energy = -0.111136991320E+03 energy without entropy= -0.111121755522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3898067E-03 (-0.7559238E-04)
number of electron 53.9999932 magnetization 1.7669618
augmentation part 2.3744847 magnetization 0.1749913
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5744
0.9999 0.9999 0.3933 0.3933 0.0858
free energy = -0.111137381127E+03 energy without entropy= -0.111123568526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4479918E-03 (-0.5454650E-05)
number of electron 53.9999932 magnetization 1.7672533
augmentation part 2.3746139 magnetization 0.1770640
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
1.9780 1.9780 0.9262 0.9262 0.4018 0.4018
free energy = -0.111136933135E+03 energy without entropy= -0.111122868503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4079117E-03 (-0.5113450E-04)
number of electron 53.9999932 magnetization 1.7676686
augmentation part 2.3743940 magnetization 0.1768120
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
1.9707 1.9707 1.6831 0.8856 0.7363 0.4004 0.4004
free energy = -0.111137341046E+03 energy without entropy= -0.111123305796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.3562686E-03 (-0.7003696E-04)
number of electron 53.9999932 magnetization 1.7672200
augmentation part 2.3751142 magnetization 0.1839658
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
2.2253 1.8819 1.8819 0.8803 0.8803 0.4018 0.4018 0.6262
free energy = -0.111136984778E+03 energy without entropy= -0.111121947206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3845740E-03 (-0.7713334E-04)
number of electron 53.9999932 magnetization 1.7671942
augmentation part 2.3744820 magnetization 0.1752025
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
1.9979 1.9979 2.2873 1.0145 1.0145 0.4019 0.4019 0.6847 0.6847
free energy = -0.111137369352E+03 energy without entropy= -0.111123701941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9403259E-04 (-0.2838258E-04)
number of electron 53.9999932 magnetization 1.7672575
augmentation part 2.3743111 magnetization 0.1735988
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
2.2072 2.2072 2.3411 1.0794 1.0794 0.4020 0.4020 0.7942 0.7942 0.5868
free energy = -0.111137463384E+03 energy without entropy= -0.111123944645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1428379E-04 (-0.2510913E-04)
number of electron 53.9999932 magnetization 1.7672876
augmentation part 2.3745141 magnetization 0.1761496
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
2.3351 2.3351 2.3573 1.1181 1.1181 1.0094 0.4020 0.4020 0.7806 0.6055
0.6055
free energy = -0.111137449101E+03 energy without entropy= -0.111123564623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 13) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1163919E-03 (-0.6440810E-05)
number of electron 53.9999932 magnetization 1.7673443
augmentation part 2.3745138 magnetization 0.1760324
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
2.4353 2.4353 2.3471 1.3012 1.3012 0.4020 0.4020 1.0045 0.8657 0.7267
0.7267 0.5916
free energy = -0.111137565493E+03 energy without entropy= -0.111123719953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 14) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2528910E-04 (-0.4490192E-05)
number of electron 53.9999932 magnetization 1.7674519
augmentation part 2.3745183 magnetization 0.1762026
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 = -0.111137590782E+03 energy without entropy= -0.111123732777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 15) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3598578E-04 (-0.2305111E-05)
number of electron 53.9999932 magnetization 1.7675511
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
0.7251 0.7251 0.6948 0.6110
free energy = -0.111137626767E+03 energy without entropy= -0.111123742030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1971368E-04 (-0.1390738E-05)
number of electron 53.9999932 magnetization 1.7676071
augmentation part 2.3745135 magnetization 0.1766940
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
2.4854 2.4854 2.3556 1.8060 1.8060 1.5605 0.4020 0.4020 1.1146 1.1146
0.7786 0.7786 0.7119 0.6491 0.5989
free energy = -0.111137646481E+03 energy without entropy= -0.111123744662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2408322E-04 (-0.1060483E-06)
number of electron 53.9999932 magnetization 1.7676585
augmentation part 2.3745147 magnetization 0.1767194
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
2.4848 2.4848 2.4686 1.9376 1.9376 1.4041 1.4041 0.4020 0.4020 0.8966
0.8966 0.8491 0.7068 0.7068 0.6193 0.5609
free energy = -0.111137670564E+03 energy without entropy= -0.111123771723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8937016E-05 (-0.2801388E-07)
number of electron 53.9999932 magnetization 1.7676585
augmentation part 2.3745147 magnetization 0.1767194
free energy = -0.111137679501E+03 energy without entropy= -0.111123791418E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 0.10646
28 -3.2515 -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 1088.08627 1780.68791 252.03490 232.29543 -441.71715 -221.53847
Hartree 1730.22159 2192.31341 1100.25300 143.10486 -338.07554 -186.44855
E(xc) -214.25066 -213.16774 -214.18803 0.57894 -0.18661 0.05187
Local -3380.62269 -4516.98379 -1944.61251 -371.56582 773.77073 409.23738
n-local -84.76081 -85.14677 -94.18524 -1.00284 -3.23865 -2.14158
augment 12.66413 12.39066 16.32057 0.30827 0.68320 0.20440
Kinetic 844.35802 827.47367 878.43955 -2.80973 9.28126 0.26506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3600058 -1.4885045 -4.9936162 0.9091170 0.5172507 -0.3698905
in kB -0.4486104 -0.1987373 -0.6667216 0.1213805 0.0690606 -0.0493859
external PRESSURE = -0.4380231 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.249E-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 -.376E-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 -.218E-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 -.811E-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 -.588E-04 -.106E-03 -.205E-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 -.925E-04 -.366E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.638E+02 -.163E+02 0.853E-13 -.995E-13 0.711E-14 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 -0.186848 0.024706 -0.156358
6.88819 10.97565 9.25779 -0.694714 -0.940233 -0.677656
7.36532 12.14910 9.64117 0.630005 1.226345 0.356303
4.86129 7.77622 11.37889 -0.034391 -0.127795 0.015398
24.52915 10.17225 9.70761 -0.434995 0.222248 0.425575
3.91762 11.65276 10.37372 -0.143944 0.532816 0.115955
6.48488 10.96770 8.21280 0.089022 -0.385634 0.629717
7.25598 12.98462 8.94327 0.565929 0.170842 0.010716
7.82973 12.36834 10.62215 -0.436112 -0.125627 -0.267624
5.07172 6.78446 11.80200 0.219548 0.018019 -0.116243
4.52564 8.43666 12.19824 0.039073 -0.057000 -0.064090
4.05313 7.70072 10.63986 -0.073157 -0.052963 0.026557
25.59441 9.84991 9.69079 0.126518 -0.135955 0.053951
24.38989 10.69778 8.74245 -0.031500 0.028598 -0.196928
24.42527 10.90132 10.55578 0.129589 -0.198662 -0.200154
2.81318 11.60292 10.34049 0.209192 -0.179851 -0.092988
4.19073 12.12437 11.33839 0.002341 -0.007923 -0.142585
4.26826 12.31197 9.55018 -0.066153 -0.180811 0.177271
6.04979 8.29461 10.72514 -0.109221 0.262363 -0.000928
23.73740 9.06654 9.84229 0.214933 0.082298 -0.100100
4.46338 10.34726 10.27169 -0.015113 -0.175781 0.204213
-----------------------------------------------------------------------------------
total drift: 0.003109 -0.000803 -0.024457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1376795013 eV
energy without entropy= -111.1237914178 energy(sigma->0) = -111.13305014
d Force = 0.4806214E-02[-0.186E-03, 0.980E-02] d Energy = 0.4921539E-02-0.115E-03
d Force = 0.7722708E+00[ 0.775E+00, 0.770E+00] d Ewald = 0.7723322E+00-0.614E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3954642E-01 (-0.4131077E+00)
number of electron 53.9999941 magnetization 1.7693063
augmentation part 2.3766632 magnetization 0.1574137
free energy = -0.111177216988E+03 energy without entropy= -0.111165406485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4441983E-02 (-0.8401537E-02)
number of electron 53.9999941 magnetization 1.7679051
augmentation part 2.3763457 magnetization 0.2026567
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5663
0.5663
free energy = -0.111181658971E+03 energy without entropy= -0.111163162871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2825680E-03 (-0.4726204E-03)
number of electron 53.9999941 magnetization 1.7682299
augmentation part 2.3728769 magnetization 0.1677896
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7830
1.1044 0.4616
free energy = -0.111181376403E+03 energy without entropy= -0.111169821970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6548845E-03 (-0.1922115E-03)
number of electron 53.9999941 magnetization 1.7710360
augmentation part 2.3723322 magnetization 0.1355785
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
1.3597 0.6142 0.6142
free energy = -0.111182031288E+03 energy without entropy= -0.111173195899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2113316E-03 (-0.2872934E-03)
number of electron 53.9999940 magnetization 1.7689176
augmentation part 2.3848238 magnetization 0.2860027
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9677
2.2724 0.8389 0.3799 0.3799
free energy = -0.111182242620E+03 energy without entropy= -0.111154807055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2454382E-02 (-0.2288677E-03)
number of electron 53.9999941 magnetization 1.7690125
augmentation part 2.3753891 magnetization 0.1741675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9386
2.3548 0.7867 0.7867 0.3824 0.3824
free energy = -0.111179788238E+03 energy without entropy= -0.111166010652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2467715E-02 (-0.2384231E-04)
number of electron 53.9999941 magnetization 1.7691653
augmentation part 2.3747760 magnetization 0.1686538
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 = -0.111182255953E+03 energy without entropy= -0.111169145134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1624083E-03 (-0.2988639E-05)
number of electron 53.9999941 magnetization 1.7691638
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 = -0.111182418361E+03 energy without entropy= -0.111168393208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1092017E-04 (-0.5219244E-06)
number of electron 53.9999941 magnetization 1.7691699
augmentation part 2.3751680 magnetization 0.1750920
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7420
2.3539 0.8215 0.8215 0.3762 0.3762 0.5722 0.5722 0.0421
free energy = -0.111182429281E+03 energy without entropy= -0.111168435078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1639146E-05 (-0.9444050E-07)
number of electron 53.9999941 magnetization 1.7691699
augmentation part 2.3751680 magnetization 0.1750920
free energy = -0.111182430920E+03 energy without entropy= -0.111168440402E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -5.4984 1.00000
28 -4.8007 0.88559
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 0.3353 -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 1085.69963 1779.61272 252.73022 232.50830 -440.85966 -223.26895
Hartree 1729.41345 2191.72390 1099.17984 141.70984 -336.98376 -186.95768
E(xc) -214.28227 -213.18476 -214.21289 0.58615 -0.18928 0.05092
Local -3377.68505 -4515.33275 -1943.88711 -370.09209 771.75004 411.38239
n-local -84.84753 -85.32767 -94.18222 -1.00250 -3.26081 -2.23204
augment 12.67560 12.39105 16.31633 0.29735 0.68156 0.20965
Kinetic 844.70572 827.44695 878.52989 -3.08531 9.45055 0.31695
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3763121 -1.7264108 -4.5817994 0.9217512 0.5886360 -0.4987419
in kB -0.4507876 -0.2305013 -0.6117379 0.1230674 0.0785916 -0.0665894
external PRESSURE = -0.4310089 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.389E-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 -.306E-04 -.166E-02
-.121E+02 -.619E+02 0.400E+02 0.120E+02 0.664E+02 -.437E+02 0.545E+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 0.429E-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 0.576E-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 0.200E-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 0.142E-12 -.568E-13 -.213E-13 0.196E+02 0.637E+02 0.160E+02 0.964E-02 -.786E-02 0.473E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.05354 9.96420 10.58684 -0.362439 -0.180353 -0.060058
6.88370 10.97137 9.25809 -0.482328 -0.613873 -0.547501
7.36368 12.14987 9.63932 0.571221 0.886792 0.233209
4.86409 7.76996 11.37782 0.038143 -0.070034 -0.028803
24.52635 10.17266 9.70889 -0.311134 0.294774 0.254334
3.90871 11.66557 10.37681 -0.164967 0.444881 0.080689
6.50099 10.95380 8.21357 -0.008239 -0.375170 0.438694
7.28137 12.98289 8.93529 0.530342 0.152251 0.021995
7.82343 12.35419 10.62209 -0.413559 -0.034171 -0.186350
5.08957 6.78044 11.79438 0.196333 -0.026262 -0.091944
4.52876 8.42450 12.19912 -0.001599 -0.034493 -0.012208
4.05381 7.69026 10.64148 -0.061394 -0.050367 0.016392
25.59344 9.84800 9.69336 0.089282 -0.103249 0.039226
24.38829 10.69910 8.73860 -0.001385 -0.014815 -0.077316
24.42715 10.90049 10.55659 0.104936 -0.164841 -0.165714
2.80643 11.60619 10.34024 0.155256 -0.122151 -0.072364
4.18243 12.13337 11.33999 -0.003496 0.067437 -0.089591
4.25687 12.31969 9.54969 -0.043457 -0.148476 0.166843
6.04846 8.30223 10.72704 -0.124111 0.403522 -0.046727
23.74120 9.06759 9.84051 0.120556 -0.012565 -0.067030
4.45122 10.35973 10.28127 0.172042 -0.298838 0.194225
-----------------------------------------------------------------------------------
total drift: -0.006056 0.000596 -0.020077
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.1824309204 eV
energy without entropy= -111.1684404018 energy(sigma->0) = -111.17776741
d Force = 0.4494519E-01[ 0.382E-01, 0.517E-01] d Energy = 0.4475142E-01 0.194E-03
d Force = 0.2766696E+01[ 0.283E+01, 0.270E+01] d Ewald = 0.2766627E+01 0.696E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.044751 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 = 0.63487 (harmonic = 0.63487) maximal distance =0.09705959
next E = -111.236520 (d E = -0.09884)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1110921E-01 (-0.3289281E+01)
number of electron 53.9999991 magnetization 1.7740022
augmentation part 2.3780634 magnetization 0.1161921
free energy = -0.111193538491E+03 energy without entropy= -0.111186453750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3982629E-01 (-0.6634814E-01)
number of electron 53.9999990 magnetization 1.7700622
augmentation part 2.3821440 magnetization 0.2478129
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5656
0.5656
free energy = -0.111233364784E+03 energy without entropy= -0.111208068376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1789685E-02 (-0.3824740E-02)
number of electron 53.9999991 magnetization 1.7711743
augmentation part 2.3705359 magnetization 0.1460656
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8112
1.1639 0.4586
free energy = -0.111231575100E+03 energy without entropy= -0.111224493754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3492670E-02 (-0.1320908E-02)
number of electron 53.9999991 magnetization 1.7787002
augmentation part 2.3692240 magnetization 0.0774670
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9281
1.5070 0.6386 0.6386
free energy = -0.111235067770E+03 energy without entropy= -0.111234007808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5764806E-02 (-0.2036941E-02)
number of electron 53.9999988 magnetization 1.7723939
augmentation part 2.4051753 magnetization 0.5233415
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
2.2923 0.8593 0.3727 0.3727
free energy = -0.111240832576E+03 energy without entropy= -0.111194345575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1787201E-01 (-0.1678494E-02)
number of electron 53.9999991 magnetization 1.7729933
augmentation part 2.3751422 magnetization 0.1509384
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9359
2.3698 0.7860 0.7860 0.3689 0.3689
free energy = -0.111222960569E+03 energy without entropy= -0.111211774827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1364399E-01 (-0.1459183E-03)
number of electron 53.9999991 magnetization 1.7736616
augmentation part 2.3748617 magnetization 0.1506226
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 = -0.111236604554E+03 energy without entropy= -0.111225129755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7111454E-03 (-0.2573243E-04)
number of electron 53.9999991 magnetization 1.7738248
augmentation part 2.3763546 magnetization 0.1758782
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0053
2.4031 1.2434 1.2434 0.3628 0.3628 0.7502 0.6712
free energy = -0.111237315700E+03 energy without entropy= -0.111222341435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2510843E-03 (-0.6939739E-05)
number of electron 53.9999990 magnetization 1.7739653
augmentation part 2.3766249 magnetization 0.1788851
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0024
2.4026 1.2858 1.2858 0.3630 0.3630 0.8408 0.8408 0.6373
free energy = -0.111237566784E+03 energy without entropy= -0.111222378208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1646260E-03 (-0.6198209E-05)
number of electron 53.9999991 magnetization 1.7739654
augmentation part 2.3764618 magnetization 0.1764522
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8972
2.4030 1.2673 1.2673 0.8289 0.8289 0.3631 0.3631 0.6332 0.1199
free energy = -0.111237731410E+03 energy without entropy= -0.111222812011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 11) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.6413740E-05 (-0.2475806E-06)
number of electron 53.9999991 magnetization 1.7739654
augmentation part 2.3764618 magnetization 0.1764522
free energy = -0.111237724996E+03 energy without entropy= -0.111222812926E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -24.7187 1.00000
4 -19.6477 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 1776.18466 254.44022 232.79523 -437.84142 -228.47742
Hartree 1726.90475 2189.66018 1095.86691 137.62970 -333.67824 -188.51449
E(xc) -214.34148 -213.20562 -214.25693 0.60589 -0.19677 0.04872
Local -3369.08994 -4509.91047 -1941.26325 -365.44705 765.27323 417.90445
n-local -85.04583 -85.77185 -94.08468 -0.99029 -3.35431 -2.45333
augment 12.71005 12.38508 16.29959 0.26111 0.67449 0.22271
Kinetic 845.56048 827.30006 878.66749 -3.87018 9.92579 0.44459
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4620048 -2.4138018 -3.3864968 0.9844222 0.8027663 -0.8247658
in kB -0.4622288 -0.3222782 -0.4521474 0.1314349 0.1071812 -0.1101184
external PRESSURE = -0.4122181 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.901E-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 -.206E-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 -.184E-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 -.188E-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 0.654E-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 -.644E-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 -.637E-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 0.231E-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 -.266E-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 -.304E-03 0.181E-02
-----------------------------------------------------------------------------------------------
-.185E+02 -.636E+02 -.151E+02 0.000E+00 0.284E-13 0.284E-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 -0.865644 -0.761049 0.241081
6.87105 10.95931 9.25894 0.098444 0.293160 -0.236252
7.35905 12.15202 9.63408 0.420483 0.068703 -0.150135
4.87200 7.75228 11.37482 0.246856 0.067344 -0.148982
24.51846 10.17381 9.71252 0.049271 0.495315 -0.206955
3.88356 11.70173 10.38553 -0.236616 0.208137 -0.033569
6.54648 10.91456 8.21572 -0.248119 -0.369350 -0.095556
7.35304 12.97801 8.91278 0.429337 0.020177 0.128366
7.80565 12.31426 10.62194 -0.356903 0.216685 0.026723
5.13996 6.76910 11.77287 0.127876 -0.116371 -0.042070
4.53756 8.39019 12.20161 -0.113097 0.021750 0.136205
4.05573 7.66074 10.64604 -0.023818 -0.044257 -0.010598
25.59069 9.84263 9.70063 -0.008744 -0.011523 -0.005413
24.38378 10.70280 8.72775 0.076356 -0.124848 0.239655
24.43247 10.89816 10.55888 0.034193 -0.071091 -0.070660
2.78740 11.61543 10.33952 0.012789 0.040584 -0.015468
4.15899 12.15879 11.34450 -0.023279 0.282676 0.062872
4.22473 12.34147 9.54828 0.015407 -0.060764 0.141376
6.04474 8.32374 10.73241 -0.176936 0.763669 -0.160687
23.75192 9.07057 9.83549 -0.145966 -0.288427 0.023822
4.41689 10.39494 10.30832 0.688111 -0.630522 0.176243
-----------------------------------------------------------------------------------
total drift: -0.001408 0.013259 0.003838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.2377249962 eV
energy without entropy= -111.2228129264 energy(sigma->0) = -111.23275431
d Force = 0.5618431E-01[ 0.458E-02, 0.108E+00] d Energy = 0.5529408E-01 0.890E-03
d Force = 0.8522499E+01[ 0.905E+01, 0.800E+01] d Ewald = 0.8521846E+01 0.653E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4233139E-01 (-0.4269414E+00)
number of electron 53.9999993 magnetization 1.7721831
augmentation part 2.3795146 magnetization 0.1990952
free energy = -0.111280062804E+03 energy without entropy= -0.111261041270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5170014E-02 (-0.9818170E-02)
number of electron 53.9999994 magnetization 1.7716341
augmentation part 2.3758451 magnetization 0.1830072
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8605
0.8605
free energy = -0.111285232818E+03 energy without entropy= -0.111269243165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2210591E-03 (-0.4035671E-03)
number of electron 53.9999994 magnetization 1.7735056
augmentation part 2.3746530 magnetization 0.1613745
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0721
1.0721 1.0721
free energy = -0.111285453877E+03 energy without entropy= -0.111271296860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1595989E-02 (-0.5105386E-03)
number of electron 53.9999993 magnetization 1.7720444
augmentation part 2.3866943 magnetization 0.2947475
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8288
1.4914 0.8221 0.1729
free energy = -0.111287049866E+03 energy without entropy= -0.111257388366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2577599E-02 (-0.1546097E-03)
number of electron 53.9999993 magnetization 1.7700870
augmentation part 2.3825645 magnetization 0.2483772
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9711
2.1320 0.8890 0.4316 0.4316
free energy = -0.111284472267E+03 energy without entropy= -0.111259929238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.2190443E-04 (-0.1358143E-03)
number of electron 53.9999994 magnetization 1.7704717
augmentation part 2.3746680 magnetization 0.1514230
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0063
2.2500 0.9816 0.9816 0.4091 0.4091
free energy = -0.111284450363E+03 energy without entropy= -0.111271645266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2260753E-02 (-0.4000009E-04)
number of electron 53.9999993 magnetization 1.7699165
augmentation part 2.3774469 magnetization 0.1860785
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0552
2.2980 1.4585 1.1011 0.6803 0.3968 0.3968
free energy = -0.111286711116E+03 energy without entropy= -0.111269179767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1987314E-03 (-0.1998205E-04)
number of electron 53.9999994 magnetization 1.7698962
augmentation part 2.3769088 magnetization 0.1803549
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9595
2.2621 1.0815 1.0815 0.8104 0.6862 0.3975 0.3975
free energy = -0.111286909847E+03 energy without entropy= -0.111270231308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5453684E-04 (-0.1248146E-04)
number of electron 53.9999994 magnetization 1.7699537
augmentation part 2.3767652 magnetization 0.1775271
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0019
2.2688 1.2188 1.2188 0.9340 0.9340 0.6449 0.3980 0.3980
free energy = -0.111286964384E+03 energy without entropy= -0.111270610992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7494104E-06 (-0.3510614E-05)
number of electron 53.9999994 magnetization 1.7699537
augmentation part 2.3767652 magnetization 0.1775271
free energy = -0.111286965133E+03 energy without entropy= -0.111270511456E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -12.1262 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 1075.67024 1777.19227 254.93128 231.24051 -438.58601 -228.89877
Hartree 1724.85855 2190.48816 1095.25054 136.77779 -333.96020 -189.04524
E(xc) -214.38213 -213.24536 -214.26093 0.61841 -0.20432 0.04484
Local -3364.05007 -4512.05026 -1940.74690 -362.99058 766.31419 418.64979
n-local -84.92705 -85.41455 -94.36324 -1.11990 -3.27671 -2.44176
augment 12.73407 12.37721 16.33769 0.25946 0.65199 0.25877
Kinetic 845.90303 826.93995 878.73599 -3.93591 9.80952 0.79394
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2492081 -2.7684232 -3.1714307 0.8497836 0.7484588 -0.6384410
in kB -0.4338173 -0.3696254 -0.4234329 0.1134587 0.0999303 -0.0852413
external PRESSURE = -0.4089585 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.275E-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 -.747E-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 0.452E-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 0.285E-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 -.163E-02 -.425E+01 0.377E+01 0.587E-03 0.468E-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 -.257E-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 -.144E-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 -.176E-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 0.192E-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 0.493E-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 -.994E-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 -.545E-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 0.389E-02
-----------------------------------------------------------------------------------------------
-.190E+02 -.630E+02 -.148E+02 -.568E-13 -.142E-13 -.711E-14 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 -0.395318 0.150896
6.86836 10.95925 9.25624 0.155230 0.389036 0.075524
7.36288 12.15354 9.63058 0.303524 -0.200209 -0.276263
4.87755 7.74765 11.37202 0.198835 0.080862 -0.084103
24.51663 10.18038 9.71105 0.107991 0.129031 -0.226746
3.87280 11.71554 10.38781 -0.011975 -0.154763 0.034369
6.55746 10.89777 8.21519 -0.288699 -0.337793 -0.259885
7.38063 12.97676 8.90742 0.409070 0.020177 0.116899
7.79566 12.30460 10.62223 -0.301340 0.281076 0.123539
5.15718 6.76413 11.76568 0.123905 -0.061398 -0.071219
4.53888 8.37983 12.20408 -0.099203 -0.026105 0.097682
4.05603 7.65103 10.64733 0.036183 -0.036904 0.001425
25.58973 9.84081 9.70281 -0.080454 0.039659 -0.004768
24.38333 10.70239 8.72740 0.054988 -0.048496 0.182200
24.43455 10.89655 10.55871 -0.000096 0.008838 -0.001477
2.78166 11.61880 10.33910 -0.088547 0.041353 -0.005197
4.15144 12.17021 11.34669 -0.045844 0.287092 0.046052
4.21497 12.34746 9.54962 0.051707 -0.030117 0.080530
6.04136 8.33998 10.73205 -0.215845 0.406131 -0.136571
23.75341 9.06787 9.83423 -0.079120 -0.130651 0.029095
4.41487 10.39795 10.31891 0.293682 -0.261502 0.128019
-----------------------------------------------------------------------------------
total drift: 0.000964 0.012319 0.023206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.2869651332 eV
energy without entropy= -111.2705114555 energy(sigma->0) = -111.28148057
d Force = 0.4901508E-01[ 0.375E-01, 0.606E-01] d Energy = 0.4924014E-01-0.225E-03
d Force = 0.1726958E+01[ 0.178E+01, 0.168E+01] d Ewald = 0.1726943E+01 0.148E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.049240 1 .order -0.049015 -0.060564 -0.037467
(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 = 0.55910
trial = 0.25983
opt step = 0.62904 (harmonic = 0.68130) maximal distance =0.06679640
next E = -111.314231 (d E = -0.07651)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1618175E-01 (-0.8615414E+00)
number of electron 53.9999994 magnetization 1.7671383
augmentation part 2.3807899 magnetization 0.2113597
free energy = -0.111303146138E+03 energy without entropy= -0.111281355401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1052041E-01 (-0.1986628E-01)
number of electron 53.9999994 magnetization 1.7663664
augmentation part 2.3760346 magnetization 0.1854442
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8715
0.8715
free energy = -0.111313666547E+03 energy without entropy= -0.111295780061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1379177E-03 (-0.8260966E-03)
number of electron 53.9999994 magnetization 1.7667450
augmentation part 2.3757622 magnetization 0.1736672
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
0.8916 1.4545
free energy = -0.111313804464E+03 energy without entropy= -0.111296304378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2174358E-02 (-0.6321232E-03)
number of electron 53.9999993 magnetization 1.7657254
augmentation part 2.3885968 magnetization 0.3187941
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8004
1.4728 0.8082 0.1203
free energy = -0.111315978822E+03 energy without entropy= -0.111283266650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3126649E-02 (-0.1210431E-03)
number of electron 53.9999993 magnetization 1.7629554
augmentation part 2.3844537 magnetization 0.2694661
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
2.1882 0.8310 0.5547 0.3165
free energy = -0.111312852173E+03 energy without entropy= -0.111284762502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5296606E-03 (-0.1708876E-03)
number of electron 53.9999995 magnetization 1.7629308
augmentation part 2.3743133 magnetization 0.1448755
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0223
2.2628 1.2234 0.8269 0.3991 0.3991
free energy = -0.111312322513E+03 energy without entropy= -0.111298441941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3159857E-02 (-0.6123498E-04)
number of electron 53.9999994 magnetization 1.7621599
augmentation part 2.3777652 magnetization 0.1859347
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
2.2848 1.1228 1.1228 0.6923 0.3916 0.3916
free energy = -0.111315482369E+03 energy without entropy= -0.111296241900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3658447E-03 (-0.4888675E-04)
number of electron 53.9999994 magnetization 1.7621785
augmentation part 2.3772857 magnetization 0.1806738
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
2.2644 0.9307 0.9307 0.7937 0.6713 0.3875 0.3875
free energy = -0.111315848214E+03 energy without entropy= -0.111297316780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4825525E-04 (-0.9332815E-05)
number of electron 53.9999994 magnetization 1.7622122
augmentation part 2.3772408 magnetization 0.1795392
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 = -0.111315896469E+03 energy without entropy= -0.111297485786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9438415E-05 (-0.4050860E-05)
number of electron 53.9999994 magnetization 1.7622122
augmentation part 2.3772408 magnetization 0.1795392
free energy = -0.111315887031E+03 energy without entropy= -0.111297456529E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -42.1545 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 -9.1403 1.00000
21 -8.1151 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 0.4210 -0.00000
42 0.4583 -0.00000
43 0.5074 -0.00000
44 0.5142 -0.00000
45 0.5533 -0.00000
46 0.6002 -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 1071.08786 1778.65274 255.42957 228.65966 -439.32902 -229.55507
Hartree 1721.95294 2191.59654 1094.25438 135.41482 -334.16166 -189.89676
E(xc) -214.43609 -213.29862 -214.26363 0.63619 -0.21182 0.03625
Local -3356.91602 -4515.02673 -1939.65689 -358.97179 767.20119 420.00521
n-local -84.71617 -84.85859 -94.72542 -1.30666 -3.21021 -2.37616
augment 12.77158 12.36740 16.38669 0.25402 0.63690 0.28763
Kinetic 846.42034 826.45129 878.76798 -4.05434 9.78678 1.11717
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8914132 -3.1718178 -2.8631651 0.6318844 0.7121599 -0.3817203
in kB -0.3860464 -0.4234845 -0.3822749 0.0843659 0.0950839 -0.0509653
external PRESSURE = -0.3972686 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.579E-02
-.817E+02 0.475E+02 0.977E+02 0.824E+02 -.507E+02 -.969E+02 -.461E+00 0.374E+01 -.298E+00 -.433E-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 0.283E-02 0.481E-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 0.136E-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 -.130E-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 0.999E-02 -.170E-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 -.408E-04 0.173E-02 -.221E-02
-.429E+02 -.275E+02 -.524E+02 0.450E+02 0.285E+02 0.580E+02 -.231E+01 -.640E+00 -.532E+01 0.969E-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 -.309E-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 0.385E-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 -.279E-02 0.243E-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 0.303E-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 -.921E-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 0.712E-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 -.303E-01 -.137E-01 0.355E-02
-----------------------------------------------------------------------------------------------
-.199E+02 -.622E+02 -.144E+02 0.568E-13 0.426E-13 0.284E-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 0.002989 0.147582 0.015681
6.86454 10.95916 9.25241 0.226395 0.532773 0.493004
7.36833 12.15571 9.62560 0.144211 -0.550130 -0.465573
4.88543 7.74107 11.36804 0.138326 0.102839 0.006991
24.51403 10.18971 9.70895 0.201907 -0.391676 -0.229431
3.85751 11.73517 10.39105 0.291214 -0.631155 0.140925
6.57307 10.87392 8.21444 -0.338286 -0.301537 -0.480578
7.41984 12.97497 8.89979 0.378635 0.001056 0.122155
7.78147 12.29087 10.62264 -0.230131 0.370806 0.254215
5.18165 6.75707 11.75546 0.114617 0.023806 -0.113953
4.54074 8.36511 12.20761 -0.075877 -0.093763 0.041437
4.05646 7.63725 10.64915 0.124471 -0.024250 0.019716
25.58837 9.83824 9.70591 -0.181790 0.114735 -0.012886
24.38271 10.70180 8.72689 0.024236 0.056492 0.094340
24.43750 10.89425 10.55846 -0.050960 0.129447 0.098402
2.77351 11.62359 10.33851 -0.234747 0.039817 0.010019
4.14070 12.18644 11.34980 -0.077327 0.292560 0.023961
4.20109 12.35597 9.55152 0.105444 0.015470 -0.007872
6.03657 8.36306 10.73156 -0.275916 -0.160557 -0.089752
23.75554 9.06404 9.83245 0.007815 0.088554 0.028432
4.41201 10.40222 10.33397 -0.295228 0.237134 0.050767
-----------------------------------------------------------------------------------
total drift: 0.012353 0.004177 0.028226
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.3158870308 eV
energy without entropy= -111.2974565291 energy(sigma->0) = -111.30974353
d Force = 0.2941223E-01[ 0.558E-02, 0.532E-01] d Energy = 0.2892190E-01 0.490E-03
d Force = 0.2623546E+01[ 0.272E+01, 0.252E+01] d Ewald = 0.2623589E+01-0.429E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3273236E-01 (-0.4377119E+00)
number of electron 53.9999985 magnetization 1.7576067
augmentation part 2.3844105 magnetization 0.2304808
free energy = -0.111348628831E+03 energy without entropy= -0.111323944273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2661684E-02 (-0.1050330E-01)
number of electron 53.9999987 magnetization 1.7594445
augmentation part 2.3754768 magnetization 0.1205124
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3600
0.3600
free energy = -0.111351290515E+03 energy without entropy= -0.111342255610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1992385E-02 (-0.8724959E-03)
number of electron 53.9999986 magnetization 1.7600300
augmentation part 2.3802737 magnetization 0.1653669
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
0.9706 0.4948
free energy = -0.111353282901E+03 energy without entropy= -0.111336020553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1712618E-02 (-0.4996005E-03)
number of electron 53.9999985 magnetization 1.7566402
augmentation part 2.3901293 magnetization 0.2853852
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7169
1.2051 0.4728 0.4728
free energy = -0.111354995518E+03 energy without entropy= -0.111324631605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3279858E-02 (-0.3689615E-03)
number of electron 53.9999987 magnetization 1.7564709
augmentation part 2.3759170 magnetization 0.1190158
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9090
1.7582 1.1163 0.3807 0.3807
free energy = -0.111351715660E+03 energy without entropy= -0.111340700198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1911160E-02 (-0.2612467E-03)
number of electron 53.9999986 magnetization 1.7563951
augmentation part 2.3785829 magnetization 0.1411819
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
1.9122 1.9122 0.8283 0.3883 0.3883
free energy = -0.111353626820E+03 energy without entropy= -0.111339353108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3953414E-03 (-0.1233473E-03)
number of electron 53.9999986 magnetization 1.7557906
augmentation part 2.3834879 magnetization 0.2002797
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9833
1.6176 1.6176 1.1009 0.7911 0.3864 0.3864
free energy = -0.111354022162E+03 energy without entropy= -0.111332406611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1079620E-02 (-0.1460540E-03)
number of electron 53.9999986 magnetization 1.7559597
augmentation part 2.3817113 magnetization 0.1796110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
2.0544 1.3957 1.3957 0.9861 0.3858 0.3858 0.6657
free energy = -0.111355101782E+03 energy without entropy= -0.111336022262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1168406E-03 (-0.4480384E-04)
number of electron 53.9999986 magnetization 1.7559677
augmentation part 2.3816949 magnetization 0.1783714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
2.0108 2.0108 2.2419 0.3859 0.3859 0.9509 0.7619 0.6787
free energy = -0.111355218623E+03 energy without entropy= -0.111336221941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 10) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1507984E-03 (-0.1234454E-03)
number of electron 53.9999986 magnetization 1.7555764
augmentation part 2.3817253 magnetization 0.1787806
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 = -0.111355067824E+03 energy without entropy= -0.111335963984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 11) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2158141E-03 (-0.4484295E-04)
number of electron 53.9999986 magnetization 1.7551217
augmentation part 2.3815976 magnetization 0.1780191
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
2.2987 2.2987 2.3932 1.1823 1.1823 0.3860 0.3860 0.7619 0.7619 0.6249
free energy = -0.111355283639E+03 energy without entropy= -0.111336264015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2701940E-03 (-0.8735632E-05)
number of electron 53.9999986 magnetization 1.7546274
augmentation part 2.3817501 magnetization 0.1789336
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
2.2886 2.2886 2.4458 1.5042 1.2156 0.3860 0.3860 0.8661 0.8661 0.7050
0.6272
free energy = -0.111355553833E+03 energy without entropy= -0.111336346241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1995686E-03 (-0.5340328E-06)
number of electron 53.9999986 magnetization 1.7541582
augmentation part 2.3817997 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 0.8630 0.7526
0.7526 0.6220
free energy = -0.111355753401E+03 energy without entropy= -0.111336510528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9803361E-04 (-0.3495318E-06)
number of electron 53.9999986 magnetization 1.7537035
augmentation part 2.3817807 magnetization 0.1777492
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
2.2901 2.2901 2.6498 1.9531 1.4442 0.3860 0.3860 1.0876 0.9158 0.9158
0.7333 0.6190 0.6796
free energy = -0.111355851435E+03 energy without entropy= -0.111336665520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8296401E-04 (-0.1585135E-06)
number of electron 53.9999986 magnetization 1.7530389
augmentation part 2.3817544 magnetization 0.1768271
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 = -0.111355934399E+03 energy without entropy= -0.111336778951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1010893E-03 (-0.3362181E-06)
number of electron 53.9999986 magnetization 1.7526798
augmentation part 2.3817577 magnetization 0.1766346
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3258
3.2482 2.2925 2.2925 2.4780 1.6245 1.5780 0.3860 0.3860 0.9839 0.9839
0.8383 0.8383 0.6245 0.6660 0.6660
free energy = -0.111356035488E+03 energy without entropy= -0.111336859862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 17) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4594064E-04 (-0.1111214E-06)
number of electron 53.9999986 magnetization 1.7521322
augmentation part 2.3817583 magnetization 0.1759924
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
4.0272 2.2929 2.2929 2.5454 1.8906 1.5201 0.3860 0.3860 1.0948 1.0948
1.0304 0.8102 0.8102 0.6271 0.6486 0.6486
free energy = -0.111356081429E+03 energy without entropy= -0.111336916966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 18) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5792647E-04 (-0.1704335E-06)
number of electron 53.9999986 magnetization 1.7519334
augmentation part 2.3817694 magnetization 0.1757217
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
5.7626 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 = -0.111356139355E+03 energy without entropy= -0.111336982999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1760914E-04 (-0.6243592E-07)
number of electron 53.9999986 magnetization 1.7518004
augmentation part 2.3817705 magnetization 0.1755846
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
6.0831 2.2927 2.2927 2.6037 2.1246 1.5797 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 = -0.111356156964E+03 energy without entropy= -0.111337000223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1095384E-04 (-0.2003280E-07)
number of electron 53.9999986 magnetization 1.7515989
augmentation part 2.3817735 magnetization 0.1754880
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 1.3002 0.3860
0.3860 0.9754 0.9754 0.7841 0.7841 0.6641 0.6515 0.6028 0.6028
free energy = -0.111356167918E+03 energy without entropy= -0.111336998718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1429883E-04 (-0.1978117E-07)
number of electron 53.9999986 magnetization 1.7514745
augmentation part 2.3817697 magnetization 0.1753471
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
7.3824 2.2928 2.2928 2.7690 2.4707 1.6800 1.6800 1.1585 1.1585 0.3860
0.3860 1.0223 1.0223 0.8599 0.8599 0.7456 0.7005 0.6246 0.6246 0.5627
free energy = -0.111356182217E+03 energy without entropy= -0.111337014888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7674453E-05 (-0.7080361E-08)
number of electron 53.9999986 magnetization 1.7514745
augmentation part 2.3817697 magnetization 0.1753471
free energy = -0.111356189891E+03 energy without entropy= -0.111337024908E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -12.1477 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 -7.9566 1.00000
23 -7.6609 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 -2.0761 -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
0.571 -0.364 0.015 -0.047 0.007 -0.014 -0.019 -0.009
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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 1071.15830 1784.73595 251.47855 229.71571 -439.07781 -232.77072
Hartree 1722.23683 2192.63969 1094.29609 135.36540 -334.06954 -191.13450
E(xc) -214.49588 -213.34460 -214.30277 0.65195 -0.21073 0.02537
Local -3357.48770 -4520.86695 -1936.76292 -359.56548 767.02579 423.86877
n-local -84.74116 -84.68599 -94.85130 -1.35677 -3.18746 -2.35112
augment 12.80065 12.34823 16.42452 0.25213 0.63144 0.32627
Kinetic 847.09304 826.07524 879.18792 -4.30434 9.75025 1.61592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4917777 -2.1542808 -3.5857619 0.7585903 0.8619390 -0.4200256
in kB -0.3326891 -0.2876283 -0.4787522 0.1012830 0.1150816 -0.0560796
external PRESSURE = -0.3663566 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.187E-04 0.310E-04 0.735E-04
-.117E+03 -.146E+03 0.149E+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 0.809E-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 0.965E-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 0.247E-05 -.515E-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 0.143E-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 0.201E-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 0.769E-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 0.284E-13 0.568E-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)
-----------------------------------------------------------------------------------
5.98867 10.01073 10.60021 0.243217 0.388411 -0.004952
6.86575 10.96768 9.25790 -0.285922 -0.334192 -0.195777
7.37413 12.14824 9.61493 0.524521 0.258209 0.072763
4.89268 7.73853 11.36562 -0.012658 0.015410 0.073124
24.51562 10.18935 9.70393 0.080560 -0.332701 0.030156
3.85244 11.73753 10.39539 0.145052 -0.418016 0.099436
6.57758 10.85385 8.20622 -0.192833 -0.216714 -0.024256
7.45094 12.97385 8.89690 0.353611 -0.076459 0.095276
7.76872 12.28809 10.62699 -0.285794 0.354838 0.034025
5.19910 6.75294 11.74710 0.099792 0.087179 -0.130016
4.54070 8.35421 12.21052 -0.047673 -0.120917 0.014773
4.05873 7.62806 10.65063 0.165285 -0.020006 0.042320
25.58457 9.83845 9.70768 -0.052724 0.082505 -0.021703
24.38270 10.70233 8.72808 0.008119 0.104473 -0.016433
24.43856 10.89488 10.55988 -0.039881 0.042879 -0.023132
2.76453 11.62728 10.33830 -0.111407 0.050712 0.035061
4.13261 12.20150 11.35217 -0.096630 0.219967 -0.033930
4.19394 12.36165 9.55260 0.090922 -0.068816 0.060018
6.02907 8.37519 10.72979 -0.188400 -0.329890 -0.125983
23.75701 9.06303 9.83176 0.007811 0.100935 0.011250
4.40543 10.40876 10.34438 -0.404970 0.212194 0.007981
-----------------------------------------------------------------------------------
total drift: 0.007435 0.003080 0.019599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.3561898914 eV
energy without entropy= -111.3370249079 energy(sigma->0) = -111.34980156
d Force = 0.3899816E-01[ 0.206E-01, 0.574E-01] d Energy = 0.4030286E-01-0.130E-02
d Force =-0.2202844E+01[-0.213E+01,-0.227E+01] d Ewald =-0.2202531E+01-0.313E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.040303 1 .order -0.038998 -0.057361 -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 = 0.70568
trial = 0.33367
opt step = 0.47734 (harmonic = 0.52115) maximal distance =0.04448894
next E = -111.360737 (d E = -0.04485)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4195421E-02 (-0.8120990E-01)
number of electron 53.9999987 magnetization 1.7495663
augmentation part 2.3847859 magnetization 0.1962496
free energy = -0.111360377638E+03 energy without entropy= -0.111338571571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3491388E-03 (-0.1959599E-02)
number of electron 53.9999988 magnetization 1.7504297
augmentation part 2.3807372 magnetization 0.1487672
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3627
0.3627
free energy = -0.111360726777E+03 energy without entropy= -0.111345384541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3617327E-03 (-0.1647538E-03)
number of electron 53.9999988 magnetization 1.7506840
augmentation part 2.3830379 magnetization 0.1703121
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
0.9477 0.4799
free energy = -0.111361088510E+03 energy without entropy= -0.111342302079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2749402E-03 (-0.8747998E-04)
number of electron 53.9999987 magnetization 1.7492849
augmentation part 2.3863193 magnetization 0.2091661
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
1.1406 0.5299 0.5299
free energy = -0.111361363450E+03 energy without entropy= -0.111338079485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5083929E-03 (-0.7252659E-04)
number of electron 53.9999988 magnetization 1.7496531
augmentation part 2.3804174 magnetization 0.1409338
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
1.4677 1.3873 0.3900 0.3900
free energy = -0.111360855057E+03 energy without entropy= -0.111345870451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6882197E-04 (-0.5674864E-04)
number of electron 53.9999988 magnetization 1.7497746
augmentation part 2.3825758 magnetization 0.1629964
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
1.9680 1.9680 0.8588 0.3994 0.3994
free energy = -0.111360923879E+03 energy without entropy= -0.111343048608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1851904E-03 (-0.2973269E-04)
number of electron 53.9999987 magnetization 1.7495062
augmentation part 2.3846564 magnetization 0.1886770
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 = -0.111361109069E+03 energy without entropy= -0.111340139421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2362040E-03 (-0.3109984E-04)
number of electron 53.9999987 magnetization 1.7495937
augmentation part 2.3835220 magnetization 0.1747341
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 = -0.111361345273E+03 energy without entropy= -0.111342067615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5025711E-04 (-0.1302505E-04)
number of electron 53.9999987 magnetization 1.7495998
augmentation part 2.3835696 magnetization 0.1746969
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 = -0.111361395530E+03 energy without entropy= -0.111342085059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2917732E-04 (-0.2399556E-04)
number of electron 53.9999987 magnetization 1.7494884
augmentation part 2.3836105 magnetization 0.1755487
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 = -0.111361366353E+03 energy without entropy= -0.111341940841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3711392E-04 (-0.1106928E-04)
number of electron 53.9999987 magnetization 1.7493906
augmentation part 2.3835596 magnetization 0.1753796
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 = -0.111361403467E+03 energy without entropy= -0.111342011235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5805334E-04 (-0.1739681E-05)
number of electron 53.9999987 magnetization 1.7493058
augmentation part 2.3835760 magnetization 0.1752018
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
2.2924 2.2924 2.4305 1.3174 1.3174 0.3971 0.3971 0.8795 0.8795 0.6914
0.6310
free energy = -0.111361461520E+03 energy without entropy= -0.111342072284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 13) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3415036E-04 (-0.1696281E-06)
number of electron 53.9999987 magnetization 1.7492141
augmentation part 2.3835962 magnetization 0.1751568
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 = -0.111361495671E+03 energy without entropy= -0.111342096827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1078502E-04 (-0.2336584E-07)
number of electron 53.9999987 magnetization 1.7491195
augmentation part 2.3835960 magnetization 0.1750166
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
2.2947 2.2947 2.5830 1.7868 1.6091 0.3971 0.3971 1.0091 0.9582 0.9582
0.7983 0.6496 0.6216
free energy = -0.111361506456E+03 energy without entropy= -0.111342113348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9968437E-05 (-0.1939990E-07)
number of electron 53.9999987 magnetization 1.7491195
augmentation part 2.3835960 magnetization 0.1750166
free energy = -0.111361516424E+03 energy without entropy= -0.111342128916E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -10.7457 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 1071.21421 1787.35117 249.71183 230.12768 -438.99077 -234.14453
Hartree 1722.34164 2193.06934 1094.32206 135.33594 -334.05437 -191.62282
E(xc) -214.51988 -213.36326 -214.31827 0.65891 -0.21180 0.02246
Local -3357.73679 -4523.33871 -1935.48504 -359.77471 767.03366 425.40754
n-local -84.74949 -84.59505 -94.89671 -1.38248 -3.15878 -2.36436
augment 12.81235 12.33776 16.43987 0.25238 0.62141 0.35458
Kinetic 847.37752 825.89260 879.37499 -4.40115 9.67160 1.92849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3162967 -1.7020060 -3.9071222 0.8165701 0.9109487 -0.4186296
in kB -0.3092598 -0.2272430 -0.5216585 0.1090242 0.1216251 -0.0558932
external PRESSURE = -0.3527204 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.198E-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 -.816E-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 -.644E+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 -.180E-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 -.284E-13 -.284E-13 0.355E-14 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 0.350201 0.493638 -0.012923
6.86627 10.97134 9.26026 -0.516656 -0.735384 -0.491624
7.37663 12.14503 9.61034 0.699439 0.633127 0.309899
4.89580 7.73743 11.36457 -0.078134 -0.024074 0.100657
24.51631 10.18920 9.70176 0.027242 -0.309777 0.133839
3.85026 11.73855 10.39726 0.080180 -0.325365 0.082903
6.57952 10.84521 8.20268 -0.134312 -0.174655 0.165268
7.46433 12.97336 8.89565 0.341657 -0.114277 0.087630
7.76323 12.28689 10.62887 -0.306828 0.348688 -0.062173
5.20661 6.75117 11.74351 0.092822 0.115616 -0.137187
4.54069 8.34952 12.21177 -0.034798 -0.132610 0.002053
4.05971 7.62411 10.65126 0.183747 -0.017785 0.052039
25.58294 9.83854 9.70845 0.003787 0.068701 -0.022397
24.38269 10.70256 8.72860 0.000048 0.128709 -0.064784
24.43902 10.89514 10.56050 -0.034304 0.004575 -0.073084
2.76066 11.62887 10.33820 -0.059223 0.055177 0.045888
4.12913 12.20798 11.35319 -0.105006 0.187805 -0.059204
4.19086 12.36409 9.55307 0.085074 -0.104845 0.088433
6.02584 8.38041 10.72903 -0.149347 -0.405530 -0.142110
23.75765 9.06259 9.83147 0.007221 0.105479 0.007227
4.40260 10.41158 10.34887 -0.452810 0.202787 -0.010349
-----------------------------------------------------------------------------------
total drift: 0.008283 0.001801 0.017733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.3615164242 eV
energy without entropy= -111.3421289159 energy(sigma->0) = -111.35505392
d Force = 0.5345354E-02[ 0.181E-02, 0.889E-02] d Energy = 0.5326533E-02 0.188E-04
d Force =-0.9045273E+00[-0.891E+00,-0.918E+00] d Ewald =-0.9045026E+00-0.247E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3263495E-01 (-0.3329675E+00)
number of electron 54.0000003 magnetization 1.7494525
augmentation part 2.3848024 magnetization 0.1689422
free energy = -0.111394141405E+03 energy without entropy= -0.111375888186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5124817E-02 (-0.7297602E-02)
number of electron 54.0000003 magnetization 1.7500175
augmentation part 2.3856077 magnetization 0.1675058
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9528
0.9528
free energy = -0.111399266222E+03 energy without entropy= -0.111381001296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.4158225E-03 (-0.2883548E-03)
number of electron 54.0000003 magnetization 1.7494114
augmentation part 2.3859629 magnetization 0.1797219
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0167
1.0167 1.0167
free energy = -0.111398850400E+03 energy without entropy= -0.111379084378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1104159E-03 (-0.2581288E-03)
number of electron 54.0000003 magnetization 1.7502549
augmentation part 2.3829572 magnetization 0.1437110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
1.5733 1.0710 0.3022
free energy = -0.111398739984E+03 energy without entropy= -0.111384028300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4855519E-04 (-0.8798545E-04)
number of electron 54.0000003 magnetization 1.7516100
augmentation part 2.3845923 magnetization 0.1566126
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1005
1.8325 1.3405 0.8036 0.4255
free energy = -0.111398691429E+03 energy without entropy= -0.111381941220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1258149E-04 (-0.7793173E-04)
number of electron 54.0000003 magnetization 1.7501651
augmentation part 2.3897660 magnetization 0.2227425
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
1.9019 1.9019 0.9318 0.4499 0.4499
free energy = -0.111398704010E+03 energy without entropy= -0.111374167450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3403517E-03 (-0.1195225E-03)
number of electron 54.0000003 magnetization 1.7509965
augmentation part 2.3823424 magnetization 0.1374515
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0278
1.7573 1.7573 1.1163 0.7529 0.3915 0.3915
free energy = -0.111398363659E+03 energy without entropy= -0.111384243728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4474407E-03 (-0.6810730E-04)
number of electron 54.0000003 magnetization 1.7510640
augmentation part 2.3852084 magnetization 0.1689227
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0074
2.0555 1.2771 1.2771 0.9807 0.6730 0.3942 0.3942
free energy = -0.111398811099E+03 energy without entropy= -0.111380584987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2647727E-03 (-0.2316553E-04)
number of electron 54.0000003 magnetization 1.7510022
augmentation part 2.3858865 magnetization 0.1759205
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
2.1939 1.6915 1.6915 0.9288 0.9288 0.6481 0.3926 0.3926
free energy = -0.111399075872E+03 energy without entropy= -0.111379987900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 10) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6776055E-04 (-0.1536430E-04)
number of electron 54.0000003 magnetization 1.7511100
augmentation part 2.3855360 magnetization 0.1725480
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 = -0.111399143633E+03 energy without entropy= -0.111380498258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2156456E-03 (-0.8464805E-04)
number of electron 54.0000003 magnetization 1.7512308
augmentation part 2.3854150 magnetization 0.1716608
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
2.2764 2.2764 2.3974 1.1196 1.1196 0.3924 0.3924 0.7545 0.7545 0.6254
free energy = -0.111398927987E+03 energy without entropy= -0.111380381913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 12) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3137547E-03 (-0.4656758E-05)
number of electron 54.0000003 magnetization 1.7513543
augmentation part 2.3856825 magnetization 0.1746469
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
2.3100 2.3100 2.4164 1.2731 1.2731 0.8896 0.8896 0.3924 0.3924 0.6460
0.5942
free energy = -0.111399241742E+03 energy without entropy= -0.111380363714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 13) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2430396E-04 (-0.3633145E-05)
number of electron 54.0000003 magnetization 1.7514582
augmentation part 2.3856253 magnetization 0.1740197
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.3022 2.3022 2.4785 1.6304 1.2424 0.9302 0.9302 0.3924 0.3924 0.7632
0.6507 0.5920
free energy = -0.111399266046E+03 energy without entropy= -0.111380480456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5123681E-04 (-0.2179251E-06)
number of electron 54.0000003 magnetization 1.7515883
augmentation part 2.3855920 magnetization 0.1737748
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
2.2993 2.2993 2.5131 1.8214 1.1180 1.1180 1.1548 0.3924 0.3924 0.8740
0.7087 0.6353 0.5765
free energy = -0.111399317282E+03 energy without entropy= -0.111380573496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2326464E-04 (-0.1298615E-06)
number of electron 54.0000003 magnetization 1.7517290
augmentation part 2.3855875 magnetization 0.1738966
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
2.3018 2.3018 2.6039 2.2609 1.3527 1.3527 0.9461 0.9461 0.3924 0.3924
0.8009 0.7069 0.6175 0.5808
free energy = -0.111399340547E+03 energy without entropy= -0.111380596233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2015248E-04 (-0.6986832E-07)
number of electron 54.0000003 magnetization 1.7518395
augmentation part 2.3855761 magnetization 0.1738812
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
2.3021 2.3021 2.6891 2.4297 1.6164 1.1993 0.9525 0.9525 0.3924 0.3924
0.7987 0.7987 0.6666 0.6469 0.5765
free energy = -0.111399360700E+03 energy without entropy= -0.111380633991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1307350E-04 (-0.5285625E-07)
number of electron 54.0000003 magnetization 1.7519924
augmentation part 2.3855737 magnetization 0.1739538
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
2.3033 2.3033 3.0181 2.6217 1.9030 1.0746 1.0746 1.0588 1.0588 0.3924
0.3924 0.8973 0.6959 0.6959 0.6150 0.5714
free energy = -0.111399373773E+03 energy without entropy= -0.111380657053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 18) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1482710E-04 (-0.6078942E-07)
number of electron 54.0000003 magnetization 1.7520791
augmentation part 2.3855834 magnetization 0.1741894
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
3.5243 2.3032 2.3032 2.6460 1.8703 1.3976 1.0376 1.0376 0.3924 0.3924
1.0682 0.8290 0.8290 0.8324 0.6468 0.6287 0.5735
free energy = -0.111399388600E+03 energy without entropy= -0.111380653954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7546530E-05 (-0.2544473E-07)
number of electron 54.0000003 magnetization 1.7520791
augmentation part 2.3855834 magnetization 0.1741894
free energy = -0.111399396147E+03 energy without entropy= -0.111380650444E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.4265 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 -42.3175 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 -0.7195 -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 0.5955 -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 0.2521 -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 1070.96821 1787.05658 249.05172 230.60293 -437.49293 -238.30106
Hartree 1721.80858 2192.31058 1094.19340 135.16271 -332.63940 -193.08335
E(xc) -214.50957 -213.34482 -214.31143 0.66708 -0.21095 0.01306
Local -3356.92080 -4522.03484 -1935.00753 -360.19866 764.09213 430.33031
n-local -84.85661 -84.70910 -94.85362 -1.37336 -3.08182 -2.43559
augment 12.84208 12.34501 16.45506 0.25662 0.60347 0.40260
Kinetic 847.52356 825.37329 879.48164 -4.67715 9.31208 2.51196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2003895 -2.0591430 -4.0466185 0.4401655 0.5825758 -0.5620660
in kB -0.2937845 -0.2749260 -0.5402834 0.0587686 0.0777825 -0.0750441
external PRESSURE = -0.3696646 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.273E-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 -.613E-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 -.868E-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 0.338E-03 -.220E-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 -.615E-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 0.380E-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 0.474E-04 -.546E-04 0.622E-05
-.951E+01 0.745E+02 -.312E+02 0.112E+02 -.795E+02 0.331E+02 -.161E+01 0.508E+01 -.193E+01 0.518E-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 0.345E-05 -.514E-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 0.725E-05 -.250E-05
-.598E+02 0.925E+01 0.964E+00 0.649E+02 -.109E+02 -.930E+00 -.489E+01 0.162E+01 -.542E-01 0.384E-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 -.631E-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 0.585E-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 -.873E-04 0.785E-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 -.369E-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 -.841E-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 -.802E-04 0.201E-03
-----------------------------------------------------------------------------------------------
-.195E+02 -.626E+02 -.142E+02 0.284E-13 -.426E-13 -.284E-13 0.195E+02 0.626E+02 0.142E+02 0.305E-02 -.823E-03 0.507E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.97587 10.02158 10.60423 0.288830 0.363803 0.003072
6.86128 10.96962 9.25895 -0.311864 -0.334984 -0.472315
7.38928 12.14640 9.60546 0.381945 0.113025 0.253250
4.90064 7.73514 11.36381 -0.152134 -0.087892 0.110126
24.51789 10.18535 9.69932 -0.095794 -0.063647 0.207346
3.84718 11.73667 10.40165 -0.146401 0.059659 0.027521
6.58155 10.82730 8.19808 -0.084903 -0.112996 0.260722
7.49290 12.97116 8.89436 0.344126 -0.062315 -0.004137
7.74959 12.28870 10.63160 -0.238225 0.352103 -0.035382
5.22150 6.74924 11.73531 0.075398 0.113713 -0.116157
4.54026 8.33936 12.21410 -0.023192 -0.123573 0.015528
4.06363 7.61663 10.65304 0.155866 -0.024634 0.046797
25.57997 9.83949 9.70959 0.151284 0.015945 -0.021633
24.38269 10.70446 8.72880 0.006218 0.106450 -0.066725
24.43946 10.89569 10.56078 -0.016537 -0.079835 -0.151934
2.75287 11.63243 10.33856 0.058528 0.073772 0.066582
4.12151 12.22207 11.35438 -0.116170 0.108293 -0.103244
4.18617 12.36738 9.55494 0.061363 -0.182617 0.154994
6.01818 8.38535 10.72600 -0.034780 -0.219730 -0.192875
23.75891 9.06300 9.83101 -0.040359 0.019827 0.011499
4.39217 10.41910 10.35700 -0.263198 -0.034367 0.006964
-----------------------------------------------------------------------------------
total drift: 0.000073 -0.005312 0.013183
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.3993961467 eV
energy without entropy= -111.3806504437 energy(sigma->0) = -111.39314758
d Force = 0.3789540E-01[ 0.291E-01, 0.467E-01] d Energy = 0.3787972E-01 0.157E-04
d Force = 0.1200599E+01[ 0.125E+01, 0.115E+01] d Ewald = 0.1200729E+01-0.130E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.037880 1 .order -0.037895 -0.046677 -0.029114
(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 = 1.10671
trial = 0.23880
opt step = 0.63467 (harmonic = 0.63467) maximal distance =0.07592546
next E = -111.423544 (d E = -0.06203)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9273102E-02 (-0.9148718E+00)
number of electron 53.9999983 magnetization 1.7530648
augmentation part 2.3870492 magnetization 0.1634162
free energy = -0.111408661702E+03 energy without entropy= -0.111392092650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1448906E-01 (-0.2030567E-01)
number of electron 53.9999983 magnetization 1.7542551
augmentation part 2.3889541 magnetization 0.1598513
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
0.9371
free energy = -0.111423150766E+03 energy without entropy= -0.111406595136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1183571E-02 (-0.8699288E-03)
number of electron 53.9999982 magnetization 1.7530273
augmentation part 2.3899049 magnetization 0.1879596
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8760
0.8760 0.8760
free energy = -0.111421967195E+03 energy without entropy= -0.111401898761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2401728E-03 (-0.6731431E-03)
number of electron 53.9999983 magnetization 1.7543549
augmentation part 2.3843530 magnetization 0.1260092
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9289
1.2427 1.2427 0.3014
free energy = -0.111421727022E+03 energy without entropy= -0.111410945568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.7337403E-04 (-0.3123395E-03)
number of electron 53.9999983 magnetization 1.7570925
augmentation part 2.3859487 magnetization 0.1329620
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0415
1.5120 1.5120 0.6253 0.5169
free energy = -0.111421653648E+03 energy without entropy= -0.111408992338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2647363E-03 (-0.3033714E-03)
number of electron 53.9999982 magnetization 1.7546657
augmentation part 2.3967488 magnetization 0.2653921
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
1.9502 1.9502 0.9243 0.4197 0.4197
free energy = -0.111421388911E+03 energy without entropy= -0.111393145474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1482580E-02 (-0.3835823E-03)
number of electron 53.9999983 magnetization 1.7561064
augmentation part 2.3834529 magnetization 0.1143845
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
1.8791 1.8791 1.0715 0.7725 0.3855 0.3855
free energy = -0.111419906331E+03 energy without entropy= -0.111410202299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1838587E-02 (-0.2495680E-03)
number of electron 53.9999983 magnetization 1.7563093
augmentation part 2.3875248 magnetization 0.1588390
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0192
1.9550 1.3584 1.3584 1.0140 0.6710 0.3886 0.3886
free energy = -0.111421744918E+03 energy without entropy= -0.111405831864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5853056E-03 (-0.1068746E-03)
number of electron 53.9999983 magnetization 1.7561607
augmentation part 2.3892124 magnetization 0.1766100
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
2.1598 1.7507 1.7507 0.9305 0.9305 0.6480 0.3871 0.3871
free energy = -0.111422330224E+03 energy without entropy= -0.111404129955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2787366E-03 (-0.7397683E-04)
number of electron 53.9999983 magnetization 1.7563685
augmentation part 2.3885444 magnetization 0.1703693
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 0.7855 0.6258
free energy = -0.111422608960E+03 energy without entropy= -0.111405274044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 11) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.7173476E-03 (-0.3060517E-03)
number of electron 53.9999983 magnetization 1.7566511
augmentation part 2.3882893 magnetization 0.1682070
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 = -0.111421891613E+03 energy without entropy= -0.111404802622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9775145E-03 (-0.1646270E-04)
number of electron 53.9999983 magnetization 1.7569282
augmentation part 2.3888048 magnetization 0.1743518
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2148
2.3406 2.3406 2.4056 1.2579 1.2579 0.3867 0.3867 0.8745 0.8745 0.6414
0.5962
free energy = -0.111422869127E+03 energy without entropy= -0.111405079226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5429689E-04 (-0.1190183E-04)
number of electron 53.9999983 magnetization 1.7571575
augmentation part 2.3887685 magnetization 0.1738122
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
2.3335 2.3335 2.4623 1.6912 1.2006 0.9157 0.9157 0.3868 0.3868 0.7943
0.6464 0.5875
free energy = -0.111422923424E+03 energy without entropy= -0.111405231446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1394230E-03 (-0.6594588E-06)
number of electron 53.9999983 magnetization 1.7574677
augmentation part 2.3887016 magnetization 0.1734879
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
2.3316 2.3316 2.5077 1.8496 1.1133 1.1133 0.3868 0.3868 1.1406 0.9954
0.7189 0.6305 0.5770
free energy = -0.111423062847E+03 energy without entropy= -0.111405446043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5811398E-04 (-0.4328566E-06)
number of electron 53.9999983 magnetization 1.7577450
augmentation part 2.3886618 magnetization 0.1733822
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
2.3345 2.3345 2.6374 2.3482 1.3376 1.3376 0.9454 0.9454 0.3868 0.3868
0.7989 0.7006 0.6155 0.5753
free energy = -0.111423120961E+03 energy without entropy= -0.111405542198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4344307E-04 (-0.2200689E-06)
number of electron 53.9999983 magnetization 1.7579618
augmentation part 2.3886534 magnetization 0.1734883
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
2.3347 2.3347 2.6708 2.4544 1.5649 1.2099 0.9495 0.9495 0.3868 0.3868
0.7778 0.7778 0.6868 0.6269 0.5743
free energy = -0.111423164404E+03 energy without entropy= -0.111405606243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 17) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2817551E-04 (-0.1382054E-06)
number of electron 53.9999983 magnetization 1.7583152
augmentation part 2.3886401 magnetization 0.1736084
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
2.3356 2.3356 2.6786 2.6786 1.8846 1.0613 1.0613 0.3868 0.3868 0.9940
0.9940 0.9891 0.7054 0.7054 0.6056 0.5699
free energy = -0.111423192579E+03 energy without entropy= -0.111405662787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 18) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.3750406E-04 (-0.1603309E-06)
number of electron 53.9999983 magnetization 1.7584984
augmentation part 2.3886597 magnetization 0.1741381
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2963
2.3356 2.3356 3.0757 2.7812 1.9403 1.3542 1.0132 1.0132 0.3868 0.3868
1.1246 0.8134 0.8134 0.8177 0.6597 0.6169 0.5681
free energy = -0.111423230084E+03 energy without entropy= -0.111405657875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1685878E-04 (-0.5801594E-07)
number of electron 53.9999983 magnetization 1.7587721
augmentation part 2.3886684 magnetization 0.1745345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
3.7463 2.3355 2.3355 2.6340 1.8130 1.8130 1.1486 1.1486 0.3868 0.3868
1.0953 0.9334 0.9334 0.8402 0.6977 0.6461 0.6171 0.5693
free energy = -0.111423246942E+03 energy without entropy= -0.111405661580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 20) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2175897E-04 (-0.1022745E-06)
number of electron 53.9999983 magnetization 1.7589127
augmentation part 2.3886661 magnetization 0.1746449
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
5.6796 2.3357 2.3357 2.5514 2.3044 1.7712 1.3175 1.0987 1.0987 0.3868
0.3868 0.9253 0.9253 0.9271 0.7190 0.7190 0.6399 0.6185 0.5698
free energy = -0.111423268701E+03 energy without entropy= -0.111405686990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9427590E-05 (-0.3839689E-07)
number of electron 53.9999983 magnetization 1.7589127
augmentation part 2.3886661 magnetization 0.1746449
free energy = -0.111423278129E+03 energy without entropy= -0.111405700314E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -79.7831
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 -13.4191 1.00000
10 -12.2451 1.00000
11 -12.0942 1.00000
12 -11.4762 1.00000
13 -11.4221 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 0.6701 -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 1.00409
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 1070.59160 1786.56262 247.69718 231.09005 -435.07265 -245.31178
Hartree 1720.88758 2190.91748 1093.87954 134.76482 -330.30998 -195.46063
E(xc) -214.48123 -213.30401 -214.29149 0.67986 -0.21067 -0.00237
Local -3355.57909 -4519.66238 -1933.89025 -360.51698 759.31709 438.47142
n-local -85.00848 -84.87477 -94.75651 -1.35766 -2.94549 -2.56501
augment 12.89664 12.35705 16.47521 0.26299 0.56795 0.48952
Kinetic 847.73166 824.47348 879.59857 -5.12679 8.69959 3.56461
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0171746 -2.5863757 -4.3436002 -0.2037125 0.0458326 -0.8142484
in kB -0.2693226 -0.3453194 -0.5799348 -0.0271986 0.0061193 -0.1087142
external PRESSURE = -0.3981923 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.992E-04
-.120E+03 -.140E+03 0.573E+01 0.120E+03 0.140E+03 -.561E+01 -.485E+00 -.125E+01 0.792E-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 -.661E-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 -.714E-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 0.450E-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 0.446E-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 -.586E-04 -.248E-04 -.246E-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 0.448E-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 -.255E-04 -.274E-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 0.149E-04 0.365E-05
0.347E+01 -.524E+02 -.594E+02 -.232E+01 0.549E+02 0.639E+02 -.129E+01 -.257E+01 -.469E+01 0.412E-05 0.346E-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 -.461E-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 -.471E-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 -.913E-04 0.239E-03 -.305E-04
-----------------------------------------------------------------------------------------------
-.189E+02 -.630E+02 -.146E+02 -.853E-13 -.128E-12 -.284E-13 0.189E+02 0.630E+02 0.146E+02 0.440E-03 0.103E-04 -.467E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.96448 10.03655 10.60847 0.213752 0.160969 0.026042
6.85300 10.96676 9.25677 0.023617 0.286960 -0.477964
7.41025 12.14868 9.59737 -0.135634 -0.701501 0.205050
4.90867 7.73134 11.36255 -0.280865 -0.203262 0.140208
24.52050 10.17897 9.69528 -0.304943 0.338016 0.311618
3.84206 11.73355 10.40892 -0.538263 0.749110 -0.058604
6.58490 10.79761 8.19045 -0.006750 -0.010853 0.430529
7.54025 12.96750 8.89223 0.352121 0.015888 -0.144385
7.72699 12.29171 10.63613 -0.142494 0.356918 -0.028142
5.24619 6.74603 11.72172 0.044763 0.118047 -0.083690
4.53955 8.32251 12.21797 -0.002201 -0.112396 0.033811
4.07012 7.60423 10.65597 0.110721 -0.038178 0.039092
25.57506 9.84107 9.71149 0.405907 -0.071708 -0.014567
24.38267 10.70762 8.72913 0.014266 0.069664 -0.067189
24.44020 10.89659 10.56126 0.011183 -0.216006 -0.273624
2.73995 11.63834 10.33915 0.245720 0.101539 0.100897
4.10888 12.24543 11.35636 -0.134977 -0.031638 -0.180652
4.17841 12.37283 9.55806 0.024831 -0.308636 0.258492
6.00549 8.39353 10.72097 0.157400 0.087275 -0.273915
23.76099 9.06368 9.83026 -0.123830 -0.122817 0.022094
4.37489 10.43156 10.37048 0.065676 -0.467391 0.034898
-----------------------------------------------------------------------------------
total drift: 0.011937 -0.004363 0.006859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.4232781288 eV
energy without entropy= -111.4057003137 energy(sigma->0) = -111.41741886
d Force = 0.2385299E-01[-0.559E-03, 0.483E-01] d Energy = 0.2388198E-01-0.290E-04
d Force = 0.2224387E+01[ 0.237E+01, 0.208E+01] d Ewald = 0.2225095E+01-0.707E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3234390E-01 (-0.4032388E+00)
number of electron 53.9999974 magnetization 1.7621180
augmentation part 2.3857954 magnetization 0.1363806
free energy = -0.111455612600E+03 energy without entropy= -0.111443284718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3633867E-02 (-0.7963984E-02)
number of electron 53.9999973 magnetization 1.7599485
augmentation part 2.3933274 magnetization 0.2473802
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3228
0.3228
free energy = -0.111459246468E+03 energy without entropy= -0.111432635549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2225907E-03 (-0.6584200E-03)
number of electron 53.9999973 magnetization 1.7594702
augmentation part 2.3863037 magnetization 0.1798075
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7853
1.1902 0.3805
free energy = -0.111459023877E+03 energy without entropy= -0.111441235541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1338114E-02 (-0.2396443E-03)
number of electron 53.9999974 magnetization 1.7627557
augmentation part 2.3816136 magnetization 0.1066650
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8938
1.6491 0.5161 0.5161
free energy = -0.111460361991E+03 energy without entropy= -0.111452281224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9153607E-03 (-0.3468634E-03)
number of electron 53.9999973 magnetization 1.7610898
augmentation part 2.3947943 magnetization 0.2631822
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9973
2.3111 0.8717 0.4032 0.4032
free energy = -0.111459446631E+03 energy without entropy= -0.111431839510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6651777E-03 (-0.1592138E-03)
number of electron 53.9999974 magnetization 1.7613971
augmentation part 2.3864685 magnetization 0.1678051
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9698
2.3675 0.8362 0.8362 0.4046 0.4046
free energy = -0.111458781453E+03 energy without entropy= -0.111442287203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1639984E-02 (-0.1451026E-04)
number of electron 53.9999974 magnetization 1.7615560
augmentation part 2.3866077 magnetization 0.1704694
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 = -0.111460421437E+03 energy without entropy= -0.111443583225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5380987E-04 (-0.2637675E-05)
number of electron 53.9999974 magnetization 1.7615540
augmentation part 2.3869070 magnetization 0.1747036
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 = -0.111460475247E+03 energy without entropy= -0.111443099067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 9) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.5419468E-05 (-0.2091764E-06)
number of electron 53.9999974 magnetization 1.7615540
augmentation part 2.3869070 magnetization 0.1747036
free energy = -0.111460469828E+03 energy without entropy= -0.111443114761E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -42.5389 8 -42.6663 9 -42.5787 10 -42.2339
11 -42.2862 12 -42.1699 13 -42.3262 14 -41.5265 15 -41.4997
16 -42.2236 17 -42.2574 18 -42.1766 19 -81.0602 20 -79.8019
21 -81.1017
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 -25.5273 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 -11.4484 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 -7.2164 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 -23.6949 1.00000
4 -19.4014 1.00000
5 -17.3612 1.00000
6 -17.0732 1.00000
7 -15.4485 1.00000
8 -14.6501 1.00000
9 -13.2949 1.00000
10 -12.1578 1.00000
11 -11.9932 1.00000
12 -11.3886 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 1068.96889 1782.58804 248.48152 233.22308 -429.53727 -248.57049
Hartree 1719.46611 2188.96643 1093.04264 134.50211 -327.93484 -197.37778
E(xc) -214.46372 -213.28063 -214.27026 0.69377 -0.19850 -0.01804
Local -3352.59668 -4513.87192 -1933.60461 -361.97015 751.94334 443.57607
n-local -85.04302 -84.94791 -94.72158 -1.35576 -2.91137 -2.50884
augment 12.89096 12.34453 16.44809 0.24862 0.56425 0.48205
Kinetic 847.75595 824.20443 879.54800 -5.66634 8.18536 3.68228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0773527 -3.0528772 -4.1320506 -0.3246746 0.1109715 -0.7347369
in kB -0.2773573 -0.4076042 -0.5516898 -0.0433489 0.0148163 -0.0980982
external PRESSURE = -0.4122171 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.426E-02 0.150E-02 0.276E-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 0.401E-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 0.484E-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 -.442E-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 0.698E-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 0.126E-02 -.820E-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 0.635E+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 0.721E-02 0.148E-01
-----------------------------------------------------------------------------------------------
-.195E+02 -.631E+02 -.150E+02 -.114E-12 0.000E+00 -.142E-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 10.04836 10.61157 0.130065 -0.008106 -0.011489
6.84781 10.96828 9.24965 0.113262 0.298042 -0.200621
7.42249 12.14186 9.59446 -0.234708 -0.512726 -0.027871
4.91064 7.72642 11.36339 -0.154664 -0.112889 0.056366
24.51860 10.17877 9.69631 -0.203083 0.298474 0.172300
3.83228 11.74039 10.41304 -0.418518 0.642728 -0.037219
6.58704 10.77787 8.19052 -0.000892 0.039228 0.285483
7.57573 12.96527 8.88911 0.315471 -0.166855 -0.032904
7.71036 12.29793 10.63879 -0.098242 0.293274 -0.010553
5.26303 6.74532 11.71175 0.044264 0.048102 -0.034869
4.53906 8.31005 12.22092 0.000232 -0.085942 0.066260
4.07573 7.59558 10.65838 0.016054 -0.058366 -0.007035
25.57664 9.84127 9.71257 0.320646 -0.052931 -0.023771
24.38283 10.71053 8.72855 0.018327 0.019618 -0.011063
24.44082 10.89462 10.55832 -0.011822 -0.153499 -0.177429
2.73433 11.64345 10.34074 0.136150 0.108842 0.098642
4.09893 12.26049 11.35552 -0.134437 -0.063744 -0.147294
4.17357 12.37277 9.56319 0.033164 -0.260030 0.177001
5.99896 8.39998 10.71439 0.155806 0.202100 -0.222238
23.76089 9.06267 9.83002 -0.123056 -0.114021 0.020210
4.36425 10.43424 10.37980 0.095981 -0.361298 0.068093
-----------------------------------------------------------------------------------
total drift: 0.018942 -0.010967 -0.007765
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.4604698276 eV
energy without entropy= -111.4431147606 energy(sigma->0) = -111.45468481
d Force = 0.3728831E-01[ 0.307E-01, 0.439E-01] d Energy = 0.3719170E-01 0.966E-04
d Force = 0.4812910E+01[ 0.493E+01, 0.469E+01] d Ewald = 0.4813001E+01-0.908E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.037192 1 .order -0.037288 -0.043890 -0.030686
(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 = 1.06215
trial = 0.24630
opt step = 0.93288 (harmonic = 0.81871) maximal distance =0.13438266
next E = -111.501147 (d E = -0.07787)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5652974E-02 (-0.3118397E+01)
number of electron 53.9999977 magnetization 1.7693606
augmentation part 2.3768197 magnetization 0.0790855
free energy = -0.111454822273E+03 energy without entropy= -0.111451554583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3474852E-01 (-0.6202083E-01)
number of electron 53.9999975 magnetization 1.7637854
augmentation part 2.3969399 magnetization 0.3396964
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3558
0.3558
free energy = -0.111489570796E+03 energy without entropy= -0.111454363516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3267516E-03 (-0.4630980E-02)
number of electron 53.9999976 magnetization 1.7640212
augmentation part 2.3778407 magnetization 0.1592726
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
1.1997 0.3799
free energy = -0.111489897547E+03 energy without entropy= -0.111476086688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4817196E-02 (-0.1185799E-02)
number of electron 53.9999977 magnetization 1.7722600
augmentation part 2.3706941 magnetization 0.0491020
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
1.7330 0.5710 0.5710
free energy = -0.111494714743E+03 energy without entropy= -0.111496636363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7209309E-03 (-0.2037460E-02)
number of electron 53.9999974 magnetization 1.7671551
augmentation part 2.4040254 magnetization 0.4563393
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0065
2.3015 0.9260 0.3993 0.3993
free energy = -0.111495435674E+03 energy without entropy= -0.111452198791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9775953E-02 (-0.1203160E-02)
number of electron 53.9999976 magnetization 1.7682928
augmentation part 2.3783688 magnetization 0.1464859
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9677
2.3554 0.8474 0.8474 0.3942 0.3942
free energy = -0.111485659721E+03 energy without entropy= -0.111472719087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.9346562E-02 (-0.1027047E-03)
number of electron 53.9999976 magnetization 1.7689147
augmentation part 2.3796997 magnetization 0.1626630
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9640
2.3759 1.0126 1.0126 0.3939 0.3939 0.5954
free energy = -0.111495006283E+03 energy without entropy= -0.111479785486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3746955E-03 (-0.1825488E-04)
number of electron 53.9999976 magnetization 1.7689372
augmentation part 2.3807785 magnetization 0.1782170
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9212
2.3676 0.9300 0.9300 0.3940 0.3940 0.7163 0.7163
free energy = -0.111495380978E+03 energy without entropy= -0.111478193489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7031744E-04 (-0.4322910E-05)
number of electron 53.9999976 magnetization 1.7691761
augmentation part 2.3803675 magnetization 0.1740241
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
2.3132 1.7612 1.7612 0.3937 0.3937 0.9295 0.8291 0.6106
free energy = -0.111495451296E+03 energy without entropy= -0.111478859880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1835825E-03 (-0.8553601E-05)
number of electron 53.9999976 magnetization 1.7700992
augmentation part 2.3801065 magnetization 0.1710043
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
2.3636 2.3324 2.3324 1.0338 1.0338 0.3938 0.3938 0.6627 0.6602
free energy = -0.111495634878E+03 energy without entropy= -0.111479536235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1911135E-03 (-0.1741253E-04)
number of electron 53.9999976 magnetization 1.7700922
augmentation part 2.3800868 magnetization 0.1723345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
2.4334 1.9435 1.9435 1.2207 1.2207 0.3938 0.3938 0.8626 0.7616 0.6185
free energy = -0.111495825992E+03 energy without entropy= -0.111479570623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 12) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8709459E-04 (-0.1566789E-04)
number of electron 53.9999976 magnetization 1.7700702
augmentation part 2.3803146 magnetization 0.1757463
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
2.4459 1.8671 1.8671 1.3517 1.3517 1.0664 1.0664 0.3938 0.3938 0.6551
0.6304
free energy = -0.111495913086E+03 energy without entropy= -0.111479240363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2516961E-04 (-0.4828359E-05)
number of electron 53.9999976 magnetization 1.7701822
augmentation part 2.3803575 magnetization 0.1759045
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
2.1112 2.1112 2.4893 1.8024 1.1459 1.1459 0.3938 0.3938 1.0007 0.6680
0.6680 0.6166
free energy = -0.111495887917E+03 energy without entropy= -0.111479199995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 14) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1759849E-04 (-0.4174264E-05)
number of electron 53.9999976 magnetization 1.7704877
augmentation part 2.3802862 magnetization 0.1755850
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
2.3019 2.3019 2.5450 2.0399 1.1997 1.1997 0.3938 0.3938 0.9468 0.9468
0.8388 0.6351 0.6351
free energy = -0.111495905515E+03 energy without entropy= -0.111479301691E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8863963E-04 (-0.2269262E-05)
number of electron 53.9999976 magnetization 1.7707590
augmentation part 2.3802307 magnetization 0.1753895
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
2.3022 2.3022 2.5665 2.1584 1.3002 1.3002 0.3938 0.3938 0.9755 0.9755
0.9118 0.6207 0.6729 0.6729
free energy = -0.111495994155E+03 energy without entropy= -0.111479451280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8079272E-04 (-0.1982277E-06)
number of electron 53.9999976 magnetization 1.7711635
augmentation part 2.3802253 magnetization 0.1758466
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
2.3064 2.3064 2.6629 2.4085 1.7518 1.1214 1.1214 1.1435 0.3938 0.3938
0.8656 0.7942 0.7198 0.6322 0.6322
free energy = -0.111496074948E+03 energy without entropy= -0.111479526907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7598679E-04 (-0.1730324E-06)
number of electron 53.9999976 magnetization 1.7714291
augmentation part 2.3802340 magnetization 0.1762744
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
3.1964 2.3049 2.3049 2.4478 1.7674 1.3812 1.0785 1.0785 0.3938 0.3938
1.0090 0.8115 0.7711 0.6809 0.6248 0.6445
free energy = -0.111496150934E+03 energy without entropy= -0.111479583702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 18) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3803450E-04 (-0.8956595E-07)
number of electron 53.9999976 magnetization 1.7716988
augmentation part 2.3802355 magnetization 0.1766433
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
3.7883 2.2996 2.2996 2.4974 1.9365 1.3166 1.1801 1.0457 1.0457 0.3938
0.3938 0.9555 0.8707 0.7657 0.6206 0.6578 0.6512
free energy = -0.111496188969E+03 energy without entropy= -0.111479610116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3107877E-04 (-0.8306718E-07)
number of electron 53.9999976 magnetization 1.7719318
augmentation part 2.3802299 magnetization 0.1768877
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
4.3952 2.3022 2.3022 2.5449 2.1087 1.3665 1.3665 1.2476 1.0522 1.0522
0.3938 0.3938 0.9598 0.8286 0.6877 0.6620 0.6179 0.6369
free energy = -0.111496220048E+03 energy without entropy= -0.111479640075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2205235E-04 (-0.6245569E-07)
number of electron 53.9999976 magnetization 1.7720523
augmentation part 2.3802296 magnetization 0.1770332
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3803
4.6929 2.3015 2.3015 2.5853 2.2027 1.3991 1.3991 0.3938 0.3938 1.0333
1.0333 1.1894 0.9605 0.8958 0.8958 0.6654 0.6411 0.6350 0.6066
free energy = -0.111496242100E+03 energy without entropy= -0.111479659309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9254292E-05 (-0.1965091E-07)
number of electron 53.9999976 magnetization 1.7720523
augmentation part 2.3802296 magnetization 0.1770332
free energy = -0.111496251354E+03 energy without entropy= -0.111479672007E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -42.6793 8 -42.4874 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 -80.9322 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 -25.8957 1.00000
2 -25.3498 1.00000
3 -24.6506 1.00000
4 -19.3901 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 -12.1139 1.00000
11 -11.9814 1.00000
12 -11.3651 1.00000
13 -11.3322 1.00000
14 -11.0293 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 -0.2522 -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 -25.8050 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 -14.6678 1.00000
9 -13.2370 1.00000
10 -12.0606 1.00000
11 -11.9044 1.00000
12 -11.3155 1.00000
13 -11.2948 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 0.4342 -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 0.6161 -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 1065.09088 1770.76414 249.51666 237.98991 -413.96802 -257.66834
Hartree 1715.33293 2182.82562 1090.26482 133.41057 -321.22782 -202.57811
E(xc) -214.35780 -213.16594 -214.16608 0.72893 -0.16707 -0.05847
Local -3344.61565 -4496.29917 -1931.45806 -364.65748 731.20944 457.54252
n-local -85.05002 -85.01366 -94.50402 -1.33093 -2.82242 -2.37406
augment 12.87447 12.29844 16.37425 0.21095 0.54339 0.48024
Kinetic 847.47466 823.15871 879.20751 -7.06415 6.73233 4.14638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3063939 -4.4877101 -3.8207761 -0.7122064 0.2998217 -0.5098390
in kB -0.3079377 -0.5991756 -0.5101301 -0.0950901 0.0400306 -0.0680710
external PRESSURE = -0.4724145 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.137E-03 0.225E-04 0.347E-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 0.432E-04
-.126E+03 -.133E+03 0.782E+01 0.126E+03 0.134E+03 -.821E+01 -.977E+00 -.690E+00 -.162E+00 0.130E-03 0.207E-04 0.331E-04
0.880E+02 0.154E+03 -.902E+02 -.930E+02 -.158E+03 0.932E+02 0.518E+01 0.391E+01 -.307E+01 0.154E-03 0.461E-04 -.321E-04
-.524E+02 -.113E+03 0.148E+02 0.536E+02 0.117E+03 -.156E+02 -.115E+01 -.427E+01 0.505E+00 -.648E-04 0.244E-04 0.101E-03
0.118E+03 -.167E+03 -.853E+01 -.121E+03 0.173E+03 0.859E+01 0.300E+01 -.614E+01 -.371E-02 0.110E-04 0.163E-03 0.114E-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 0.381E-04 0.197E-05 0.986E-05
-.260E+02 -.562E+02 0.382E+02 0.272E+02 0.596E+02 -.413E+02 -.984E+00 -.407E+01 0.339E+01 0.325E-04 -.211E-05 0.216E-04
-.335E+02 -.305E+02 -.546E+02 0.346E+02 0.316E+02 0.600E+02 -.111E+01 -.974E+00 -.550E+01 0.342E-04 0.180E-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 0.357E-04 0.180E-04 -.719E-05
0.320E+02 -.464E+01 -.691E+02 -.340E+02 0.748E+01 0.737E+02 0.203E+01 -.286E+01 -.446E+01 0.358E-04 0.215E-04 -.103E-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 0.530E-04 0.184E-04 0.372E-05
-.598E+02 0.882E+01 0.675E+00 0.647E+02 -.104E+02 -.636E+00 -.487E+01 0.155E+01 -.861E-01 -.299E-04 0.206E-04 0.238E-04
0.561E+01 -.374E+02 0.531E+02 -.621E+01 0.398E+02 -.575E+02 0.637E+00 -.251E+01 0.456E+01 -.673E-05 0.213E-04 0.231E-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 0.257E-04 0.340E-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 0.339E-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 0.925E-05 0.327E-04 0.315E-04
0.240E+01 -.581E+02 0.492E+02 -.597E+00 0.611E+02 -.535E+02 -.174E+01 -.314E+01 0.425E+01 0.193E-04 0.186E-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 0.147E-03 0.421E-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 -.437E-04 0.643E-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 0.476E+01 0.581E-04 0.122E-03 0.188E-03
-----------------------------------------------------------------------------------------------
-.212E+02 -.631E+02 -.160E+02 0.853E-13 -.284E-13 -.355E-14 0.212E+02 0.631E+02 0.160E+02 0.884E-03 0.794E-03 0.702E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.94559 10.08127 10.62024 -0.108749 -0.450404 -0.126591
6.83334 10.97252 9.22980 0.369332 0.392089 0.519075
7.45663 12.12282 9.58635 -0.472881 -0.007693 -0.544310
4.91613 7.71269 11.36571 0.211764 0.106352 -0.153155
24.51331 10.17821 9.69918 0.069020 0.175172 -0.229214
3.80502 11.75946 10.42450 -0.080174 0.364403 0.048277
6.59300 10.72282 8.19072 0.031369 0.140251 -0.075105
7.67464 12.95906 8.88040 0.175457 -0.692243 0.294868
7.66400 12.31529 10.64620 -0.006905 0.117380 -0.095903
5.30999 6.74332 11.68395 0.036109 -0.102588 0.080905
4.53768 8.27530 12.22916 0.012951 -0.019101 0.151519
4.09136 7.57148 10.66508 -0.244299 -0.121536 -0.143391
25.58103 9.84181 9.71558 0.096565 -0.004339 -0.045190
24.38328 10.71865 8.72693 0.027785 -0.112216 0.139211
24.44256 10.88913 10.55013 -0.072806 0.026318 0.102612
2.71867 11.65769 10.34518 -0.174496 0.126323 0.087483
4.07120 12.30247 11.35318 -0.137514 -0.154575 -0.064870
4.16008 12.37259 9.57748 0.060096 -0.129459 -0.050053
5.98079 8.41795 10.69606 0.139788 0.503915 -0.076361
23.76062 9.05985 9.82936 -0.118108 -0.088314 0.020923
4.33458 10.44172 10.40578 0.185695 -0.069734 0.159271
-----------------------------------------------------------------------------------
total drift: 0.007093 -0.021539 -0.027915
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.4962513543 eV
energy without entropy= -111.4796720071 energy(sigma->0) = -111.49072491
d Force = 0.3579522E-01[-0.139E-01, 0.855E-01] d Energy = 0.3578153E-01 0.137E-04
d Force = 0.1466245E+02[ 0.156E+02, 0.137E+02] d Ewald = 0.1466659E+02-0.414E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1508383E-01 (-0.7782785E+00)
number of electron 53.9999979 magnetization 1.7701960
augmentation part 2.3814067 magnetization 0.2035821
free energy = -0.111511325931E+03 energy without entropy= -0.111491057275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1025783E-01 (-0.1652701E-01)
number of electron 53.9999979 magnetization 1.7693912
augmentation part 2.3772647 magnetization 0.1877377
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8763
0.8763
free energy = -0.111521583761E+03 energy without entropy= -0.111503842358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.6596159E-03 (-0.5303381E-03)
number of electron 53.9999980 magnetization 1.7718993
augmentation part 2.3755319 magnetization 0.1533060
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
0.9567 0.9567
free energy = -0.111520924146E+03 energy without entropy= -0.111507122403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8166328E-03 (-0.7526911E-03)
number of electron 53.9999978 magnetization 1.7703302
augmentation part 2.3879144 magnetization 0.2901302
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9300
1.7041 0.8878 0.1982
free energy = -0.111521740778E+03 energy without entropy= -0.111491883726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1726644E-02 (-0.2490062E-03)
number of electron 53.9999979 magnetization 1.7677990
augmentation part 2.3851950 magnetization 0.2649412
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0156
2.2006 0.9429 0.4594 0.4594
free energy = -0.111520014134E+03 energy without entropy= -0.111492858320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5919683E-03 (-0.2387692E-03)
number of electron 53.9999980 magnetization 1.7683910
augmentation part 2.3750582 magnetization 0.1425660
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0434
2.2423 1.0668 1.0668 0.4205 0.4205
free energy = -0.111519422166E+03 energy without entropy= -0.111506806993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2586888E-02 (-0.7823738E-04)
number of electron 53.9999979 magnetization 1.7678779
augmentation part 2.3789905 magnetization 0.1909575
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0327
2.2414 1.2292 1.2292 0.6788 0.4089 0.4089
free energy = -0.111522009054E+03 energy without entropy= -0.111503031478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2782467E-03 (-0.4047350E-04)
number of electron 53.9999979 magnetization 1.7678576
augmentation part 2.3783579 magnetization 0.1831450
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9646
2.2549 1.0539 1.0539 0.8828 0.6867 0.4100 0.4100
free energy = -0.111522287301E+03 energy without entropy= -0.111504352096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5158604E-04 (-0.1466557E-04)
number of electron 53.9999979 magnetization 1.7678760
augmentation part 2.3780761 magnetization 0.1789083
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
2.2516 1.2566 1.2566 0.9202 0.9202 0.4104 0.4104 0.6519
free energy = -0.111522338887E+03 energy without entropy= -0.111504909381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9878544E-05 (-0.3515053E-05)
number of electron 53.9999979 magnetization 1.7678760
augmentation part 2.3780761 magnetization 0.1789083
free energy = -0.111522329009E+03 energy without entropy= -0.111504791566E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.3504
6 -60.0070 7 -42.6048 8 -42.5303 9 -42.4328 10 -42.2523
11 -42.2980 12 -42.2030 13 -42.2192 14 -41.4934 15 -41.6627
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 -25.3139 1.00000
3 -24.5537 1.00000
4 -19.4434 1.00000
5 -17.4054 1.00000
6 -17.1085 1.00000
7 -15.8078 1.00000
8 -14.6941 1.00000
9 -13.3262 1.00000
10 -12.1147 1.00000
11 -11.9729 1.00000
12 -11.3689 1.00000
13 -11.3421 1.00000
14 -11.0332 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 -9.0598 1.00000
21 -8.1914 1.00000
22 -7.8480 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 -4.7393 0.88276
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 -25.7577 1.00000
2 -25.2223 1.00000
3 -23.6481 1.00000
4 -19.3965 1.00000
5 -17.3796 1.00000
6 -17.0879 1.00000
7 -15.4770 1.00000
8 -14.6243 1.00000
9 -13.2116 1.00000
10 -12.0634 1.00000
11 -11.8971 1.00000
12 -11.3429 1.00000
13 -11.2836 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 -9.2085 1.00000
20 -8.9067 1.00000
21 -8.0396 1.00000
22 -7.7447 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 0.3040 -0.00000
39 0.3338 -0.00000
40 0.3663 -0.00000
41 0.4438 -0.00000
42 0.4523 -0.00000
43 0.4764 -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 -0.006
-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 -0.006 -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 5.041 -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 0.533 -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 -0.355 0.018 -0.047 0.009 -0.014 -0.017 -0.009
-0.355 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 1063.08101 1771.68336 246.15506 240.59983 -410.84918 -263.31044
Hartree 1714.47123 2181.58459 1088.23347 132.91438 -319.77225 -205.32349
E(xc) -214.34455 -213.17466 -214.14738 0.74710 -0.16074 -0.07091
Local -3342.21738 -4495.32190 -1926.36427 -365.82085 727.03322 465.14793
n-local -85.04818 -84.54183 -94.56349 -1.30276 -2.77895 -2.42820
augment 12.88607 12.23884 16.36055 0.18612 0.51741 0.54768
Kinetic 847.61518 822.69157 879.31156 -7.71644 6.30807 5.18335
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6124675 -3.8958858 -4.0703497 -0.3926246 0.2975938 -0.2540780
in kB -0.3488030 -0.5201583 -0.5434518 -0.0524212 0.0397332 -0.0339232
external PRESSURE = -0.4708044 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.325E-02 -.766E-02 -.162E-02
-.624E+02 0.388E+02 0.988E+02 0.617E+02 -.414E+02 -.982E+02 0.620E+00 0.225E+01 -.485E+00 0.541E-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 0.512E-02 -.258E-02 -.947E-02
0.855E+02 0.154E+03 -.899E+02 -.904E+02 -.158E+03 0.928E+02 0.510E+01 0.402E+01 -.313E+01 -.148E-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 -.970E-02 0.700E-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 0.503E-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 0.834E-03 -.402E-03 -.718E-03
-.321E+02 -.313E+02 -.543E+02 0.330E+02 0.323E+02 0.591E+02 -.922E+00 -.102E+01 -.531E+01 0.962E-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 -.323E-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 0.706E-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 -.164E-03 -.196E-02 -.454E-04
-.594E+02 0.884E+01 0.554E+00 0.642E+02 -.103E+02 -.494E+00 -.479E+01 0.153E+01 -.101E+00 -.510E-03 -.547E-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 0.187E-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 0.547E-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 -.314E-03 0.131E-02 0.325E-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 -.605E-03
0.180E+01 -.577E+02 0.497E+02 0.124E+00 0.608E+02 -.542E+02 -.184E+01 -.312E+01 0.436E+01 -.234E-02 0.101E-02 0.986E-03
-.183E+03 0.147E+03 0.406E+02 0.211E+03 -.162E+03 -.564E+02 -.277E+02 0.147E+02 0.159E+02 -.259E-02 -.271E-02 -.893E-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 -.139E-01 -.608E-02 0.846E-02
-----------------------------------------------------------------------------------------------
-.218E+02 -.627E+02 -.160E+02 -.171E-12 0.284E-13 0.178E-13 0.218E+02 0.627E+02 0.160E+02 -.308E-01 -.337E-01 -.323E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.93760 10.08709 10.62162 -0.116758 -0.128468 -0.146013
6.83395 10.98160 9.23087 -0.099942 -0.398175 0.062732
7.46256 12.11449 9.57278 -0.079652 0.642985 0.253600
4.92241 7.70875 11.36387 0.189734 0.135536 -0.201844
24.51231 10.18121 9.69617 0.160047 -0.124403 -0.140384
3.79182 11.77441 10.43032 0.055375 -0.135406 -0.002576
6.59614 10.70174 8.18942 0.128819 0.232608 0.159447
7.72043 12.94358 8.88212 0.143752 -0.594021 0.107188
7.64393 12.32493 10.64761 -0.030306 0.016270 -0.452700
5.33085 6.74057 11.67349 0.037365 -0.034172 0.057099
4.53733 8.26000 12.23551 0.080835 -0.038136 0.059274
4.09356 7.55886 10.66531 -0.157958 -0.097587 -0.086622
25.58471 9.84196 9.71604 -0.049765 0.040162 -0.038531
24.38399 10.72007 8.72881 -0.009047 -0.055801 0.036857
24.44195 10.88726 10.54851 -0.080099 0.054884 0.137529
2.70871 11.66616 10.34871 -0.231010 0.128098 0.072513
4.05672 12.31767 11.35098 -0.088487 -0.080934 0.103337
4.15540 12.37011 9.58270 0.084128 -0.019316 -0.180688
5.97555 8.43500 10.68676 0.042818 0.126362 0.040186
23.75832 9.05701 9.82946 -0.017163 0.078723 -0.003815
4.32526 10.44364 10.41991 0.037313 0.250789 0.163409
-----------------------------------------------------------------------------------
total drift: 0.000519 -0.012208 -0.045046
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5223290086 eV
energy without entropy= -111.5047915659 energy(sigma->0) = -111.51648319
d Force = 0.2643201E-01[ 0.421E-02, 0.487E-01] d Energy = 0.2607765E-01 0.354E-03
d Force = 0.4452103E+01[ 0.458E+01, 0.433E+01] d Ewald = 0.4452402E+01-0.298E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.026078 1 .order -0.026432 -0.048656 -0.004208
(g-gl).g = 0.138E+00 g.g = 0.142E+00 gl.gl = 0.180E+00
g(Force) = 0.142E+00 g(Stress)= 0.000E+00 ortho =-0.203E-01
gamma = 0.76988
trial = 0.38362
opt step = 0.42195 (harmonic = 0.41994) maximal distance =0.05036754
next E = -111.522539 (d E = -0.02629)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1209156E-04 (-0.7823774E-02)
number of electron 53.9999977 magnetization 1.7674302
augmentation part 2.3782030 magnetization 0.1818404
free energy = -0.111522350979E+03 energy without entropy= -0.111504491366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2923264E-03 (-0.1710715E-03)
number of electron 53.9999977 magnetization 1.7670360
augmentation part 2.3779771 magnetization 0.1824060
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9455
0.9455
free energy = -0.111522643305E+03 energy without entropy= -0.111504679996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1198899E-04 (-0.9214664E-05)
number of electron 53.9999977 magnetization 1.7670479
augmentation part 2.3776271 magnetization 0.1769125
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6875
0.9840 0.3909
free energy = -0.111522655294E+03 energy without entropy= -0.111505391620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5279689E-04 (-0.4408779E-05)
number of electron 53.9999977 magnetization 1.7667685
augmentation part 2.3780976 magnetization 0.1808028
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9832
1.6552 0.9207 0.3737
free energy = -0.111522708091E+03 energy without entropy= -0.111504845563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5803148E-04 (-0.5304033E-05)
number of electron 53.9999977 magnetization 1.7662152
augmentation part 2.3783558 magnetization 0.1840188
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
1.9111 1.0879 0.6392 0.6392
free energy = -0.111522766122E+03 energy without entropy= -0.111504488654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2601356E-05 (-0.4611653E-05)
number of electron 53.9999977 magnetization 1.7662152
augmentation part 2.3783558 magnetization 0.1840188
free energy = -0.111522763521E+03 energy without entropy= -0.111506478440E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.2357 3 -59.4902 4 -59.9443 5 -59.3444
6 -60.0087 7 -42.5963 8 -42.5336 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 -42.3563 18 -42.3192 19 -80.9735 20 -79.7938
21 -80.9934
E-fermi : -4.6303 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 -24.5381 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 -10.8002 1.00000
16 -10.7756 1.00000
17 -10.4733 1.00000
18 -10.4298 1.00000
19 -9.6358 1.00000
20 -9.0548 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 0.88829
29 -2.1023 -0.00000
30 -0.7114 -0.00000
31 -0.5579 -0.00000
32 -0.3817 -0.00000
33 -0.2702 -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 0.3430 -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 -25.7557 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 -12.0653 1.00000
11 -11.8965 1.00000
12 -11.3469 1.00000
13 -11.2838 1.00000
14 -10.9992 1.00000
15 -10.7609 1.00000
16 -10.4135 1.00000
17 -10.3357 1.00000
18 -10.1334 1.00000
19 -9.1993 1.00000
20 -8.9017 1.00000
21 -8.0443 1.00000
22 -7.7483 1.00000
23 -7.4824 1.00000
24 -7.3981 1.00000
25 -7.0994 1.00000
26 -5.0820 1.00318
27 -4.5223 0.10853
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 0.6069 -0.00000
48 0.6249 -0.00000
49 0.6331 -0.00000
50 0.6693 -0.00000
51 0.6836 -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 -0.005 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 -0.005 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
8.937 -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 0.535 -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 1062.90105 1771.75817 245.80182 240.84747 -410.52881 -263.87227
Hartree 1714.15279 2181.71727 1088.26796 132.85600 -319.50248 -205.76070
E(xc) -214.34403 -213.17501 -214.14657 0.74838 -0.15667 -0.07865
Local -3341.66652 -4495.51511 -1926.24293 -365.96672 726.25492 466.33814
n-local -84.97912 -84.46029 -94.53329 -1.31345 -2.82232 -2.34280
augment 12.86323 12.22561 16.35509 0.18971 0.54259 0.51075
Kinetic 847.44816 822.62307 879.37867 -7.72481 6.54299 4.95552
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6802986 -3.8821399 -4.1750985 -0.3634325 0.3302245 -0.2500173
in kB -0.3578595 -0.5183230 -0.5574373 -0.0485236 0.0440898 -0.0333810
external PRESSURE = -0.4778733 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.910E-02 -.140E-01 -.215E-01
-.621E+02 0.388E+02 0.988E+02 0.613E+02 -.415E+02 -.983E+02 0.618E+00 0.222E+01 -.519E+00 0.194E-01 0.175E-01 -.441E-01
-.128E+03 -.134E+03 0.807E+01 0.129E+03 0.135E+03 -.801E+01 -.867E+00 -.436E+00 0.286E+00 0.232E-01 0.315E-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 -.243E-01 -.398E-01 0.977E-02
-.515E+02 -.111E+03 0.151E+02 0.528E+02 0.115E+03 -.158E+02 -.105E+01 -.434E+01 0.605E+00 -.507E-01 -.961E-01 0.729E-02
0.116E+03 -.164E+03 -.806E+01 -.119E+03 0.170E+03 0.803E+01 0.304E+01 -.625E+01 0.259E-01 -.385E-01 0.295E-01 -.797E-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 0.657E-03 -.824E-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 0.476E-02 -.324E-02
-.319E+02 -.314E+02 -.542E+02 0.328E+02 0.324E+02 0.590E+02 -.904E+00 -.103E+01 -.529E+01 0.686E-02 0.887E-02 -.219E-02
-.155E+02 0.749E+02 -.282E+02 0.177E+02 -.800E+02 0.299E+02 -.214E+01 0.509E+01 -.161E+01 -.206E-02 -.745E-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 -.652E-02 -.721E-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 -.603E-02 -.642E-02 -.785E-03
-.594E+02 0.884E+01 0.532E+00 0.641E+02 -.103E+02 -.481E+00 -.478E+01 0.153E+01 -.104E+00 -.190E-01 -.608E-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 -.398E-02 -.159E-01 -.906E-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 -.772E-02 0.310E-02 -.102E-02
0.299E+01 -.540E+02 -.578E+02 -.174E+01 0.567E+02 0.626E+02 -.132E+01 -.283E+01 -.467E+01 -.784E-02 0.725E-02 0.100E-02
0.174E+01 -.577E+02 0.498E+02 0.196E+00 0.608E+02 -.543E+02 -.185E+01 -.312E+01 0.437E+01 -.591E-02 0.601E-02 -.348E-02
-.183E+03 0.147E+03 0.407E+02 0.210E+03 -.162E+03 -.565E+02 -.276E+02 0.147E+02 0.159E+02 -.659E-02 -.826E-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 0.157E-01 -.227E-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 -.804E-01 -.660E-03 -.333E-01
-----------------------------------------------------------------------------------------------
-.216E+02 -.624E+02 -.157E+02 -.568E-13 0.128E-12 0.178E-14 0.218E+02 0.626E+02 0.158E+02 -.209E+00 -.165E+00 -.148E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.93680 10.08768 10.62176 -0.111186 -0.086790 -0.134316
6.83401 10.98250 9.23098 -0.151040 -0.482207 0.012347
7.46316 12.11366 9.57143 -0.041389 0.708571 0.329800
4.92304 7.70835 11.36369 0.189734 0.139155 -0.208218
24.51221 10.18151 9.69587 0.162549 -0.134807 -0.101637
3.79050 11.77591 10.43091 0.069494 -0.185757 -0.007507
6.59646 10.69963 8.18929 0.139856 0.244301 0.183386
7.72501 12.94203 8.88229 0.141302 -0.586610 0.090539
7.64192 12.32589 10.64775 -0.032006 0.005660 -0.487111
5.33294 6.74029 11.67244 0.037472 -0.026372 0.054307
4.53729 8.25847 12.23614 0.088297 -0.039329 0.050252
4.09378 7.55760 10.66533 -0.148946 -0.095150 -0.080738
25.58508 9.84197 9.71609 -0.062179 0.038857 -0.048807
24.38406 10.72021 8.72900 -0.006585 -0.058638 0.019052
24.44189 10.88707 10.54835 -0.082445 0.067070 0.138744
2.70771 11.66700 10.34906 -0.235627 0.128746 0.071174
4.05528 12.31918 11.35076 -0.082975 -0.073428 0.120184
4.15493 12.36986 9.58323 0.086321 -0.008520 -0.193056
5.97503 8.43671 10.68583 0.029652 0.083244 0.049095
23.75809 9.05672 9.82947 -0.009579 0.079477 -0.017124
4.32433 10.44384 10.42132 0.019281 0.282527 0.159635
-----------------------------------------------------------------------------------
total drift: -0.003604 -0.016534 -0.046094
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5227635211 eV
energy without entropy= -111.5064784399 energy(sigma->0) = -111.51733516
d Force = 0.1944135E-03[-0.317E-04, 0.421E-03] d Energy = 0.4345125E-03-0.240E-03
d Force = 0.4584298E+00[ 0.460E+00, 0.457E+00] d Ewald = 0.4584301E+00-0.351E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2138905E-01 (-0.3595971E+00)
number of electron 53.9999958 magnetization 1.7612260
augmentation part 2.3836485 magnetization 0.2391087
free energy = -0.111544155176E+03 energy without entropy= -0.111519229062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4975062E-03 (-0.9032457E-02)
number of electron 53.9999960 magnetization 1.7633012
augmentation part 2.3717613 magnetization 0.1103678
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3470
0.3470
free energy = -0.111543657669E+03 energy without entropy= -0.111538129788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3007546E-02 (-0.9153151E-03)
number of electron 53.9999959 magnetization 1.7650009
augmentation part 2.3764375 magnetization 0.1480234
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6470
0.6470 0.6470
free energy = -0.111546665216E+03 energy without entropy= -0.111532696007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2285532E-02 (-0.6341272E-03)
number of electron 53.9999958 magnetization 1.7618780
augmentation part 2.3898503 magnetization 0.3120439
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6305
1.0576 0.4170 0.4170
free energy = -0.111548950748E+03 energy without entropy= -0.111516872843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4168970E-02 (-0.3558070E-03)
number of electron 53.9999959 magnetization 1.7616390
augmentation part 2.3761381 magnetization 0.1476263
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8029
1.2346 1.2346 0.3712 0.3712
free energy = -0.111544781778E+03 energy without entropy= -0.111531029453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3097634E-02 (-0.2709067E-03)
number of electron 53.9999959 magnetization 1.7612682
augmentation part 2.3773126 magnetization 0.1540218
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0639
1.8757 1.8757 0.8234 0.3723 0.3723
free energy = -0.111547879412E+03 energy without entropy= -0.111533042444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2089575E-03 (-0.1265380E-03)
number of electron 53.9999959 magnetization 1.7606950
augmentation part 2.3795089 magnetization 0.1822520
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0392
1.8599 1.8599 0.9647 0.8080 0.3713 0.3713
free energy = -0.111547670455E+03 energy without entropy= -0.111529153484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7815301E-03 (-0.1579387E-03)
number of electron 53.9999959 magnetization 1.7609471
augmentation part 2.3791221 magnetization 0.1776457
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
1.8980 1.4363 1.4363 0.3708 0.3708 0.9534 0.6698
free energy = -0.111548451985E+03 energy without entropy= -0.111530684485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2140119E-03 (-0.6397343E-04)
number of electron 53.9999959 magnetization 1.7609856
augmentation part 2.3796123 magnetization 0.1819539
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
1.9906 1.9906 2.2006 0.3707 0.3707 0.9046 0.9046 0.6642
free energy = -0.111548665997E+03 energy without entropy= -0.111530262803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1867844E-03 (-0.1477198E-03)
number of electron 53.9999959 magnetization 1.7607144
augmentation part 2.3794716 magnetization 0.1805760
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
2.2287 2.2287 2.3137 0.3707 0.3707 0.9685 0.9685 0.7286 0.6535
free energy = -0.111548479212E+03 energy without entropy= -0.111530215330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 11) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1841132E-03 (-0.5817205E-04)
number of electron 53.9999959 magnetization 1.7604230
augmentation part 2.3792346 magnetization 0.1777836
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
2.3189 2.3189 2.3341 1.0175 1.0175 0.3707 0.3707 0.7383 0.7383 0.6261
free energy = -0.111548663326E+03 energy without entropy= -0.111530727376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 12) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1602592E-03 (-0.1677679E-04)
number of electron 53.9999959 magnetization 1.7600906
augmentation part 2.3793539 magnetization 0.1786207
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
2.3224 2.3224 2.3809 1.2454 1.2454 0.3707 0.3707 0.8841 0.8841 0.6392
0.6392
free energy = -0.111548823585E+03 energy without entropy= -0.111530736210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2045270E-03 (-0.8233082E-06)
number of electron 53.9999959 magnetization 1.7596680
augmentation part 2.3794720 magnetization 0.1795985
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
2.3211 2.3211 2.4588 1.5666 1.3963 0.3707 0.3707 1.0049 1.0049 0.7845
0.6610 0.6211
free energy = -0.111549028112E+03 energy without entropy= -0.111530775121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 14) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6622003E-04 (-0.9925744E-06)
number of electron 53.9999959 magnetization 1.7594453
augmentation part 2.3794782 magnetization 0.1793296
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
2.3197 2.3197 2.5476 1.9454 0.3707 0.3707 1.2503 0.9976 0.9976 0.8101
0.7910 0.6523 0.6201
free energy = -0.111549094332E+03 energy without entropy= -0.111530839794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3131970E-04 (-0.2603168E-06)
number of electron 53.9999959 magnetization 1.7592025
augmentation part 2.3794493 magnetization 0.1786060
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
2.3227 2.3227 2.5506 1.9467 1.2491 1.2491 0.3707 0.3707 0.9696 0.9696
0.7633 0.6467 0.6486 0.6486
free energy = -0.111549125651E+03 energy without entropy= -0.111530926032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 16) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.3206411E-04 (-0.1377491E-06)
number of electron 53.9999959 magnetization 1.7588556
augmentation part 2.3794629 magnetization 0.1783594
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
2.3207 2.3207 2.6297 1.9928 1.5737 1.5737 0.3707 0.3707 1.0189 1.0189
0.8258 0.8258 0.6203 0.6192 0.6192
free energy = -0.111549157716E+03 energy without entropy= -0.111530946165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4058389E-04 (-0.1098185E-06)
number of electron 53.9999959 magnetization 1.7586033
augmentation part 2.3794591 magnetization 0.1780978
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
2.3234 2.3234 2.6724 2.1695 2.0356 1.4593 0.3707 0.3707 0.9471 0.9471
0.9895 0.8263 0.7526 0.6211 0.6174 0.6174
free energy = -0.111549198299E+03 energy without entropy= -0.111530987712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 18) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2547824E-04 (-0.8705778E-07)
number of electron 53.9999959 magnetization 1.7582023
augmentation part 2.3794606 magnetization 0.1777064
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
3.3483 2.3230 2.3230 2.5602 1.8540 1.4070 1.1050 1.1050 0.3707 0.3707
1.0571 0.9226 0.9226 0.6987 0.6325 0.5874 0.5874
free energy = -0.111549223778E+03 energy without entropy= -0.111531012612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 19) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3477251E-04 (-0.7877261E-07)
number of electron 53.9999959 magnetization 1.7580029
augmentation part 2.3794577 magnetization 0.1773962
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
4.7124 2.3230 2.3230 2.5719 1.8735 1.2858 1.2858 1.1123 1.1123 0.3707
0.3707 0.9416 0.9416 0.8691 0.6599 0.6367 0.5874 0.5874
free energy = -0.111549258550E+03 energy without entropy= -0.111531059344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 20) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1479009E-04 (-0.2645198E-07)
number of electron 53.9999959 magnetization 1.7578694
augmentation part 2.3794680 magnetization 0.1773424
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
5.3168 2.3230 2.3230 2.5491 1.8177 1.6627 1.1388 1.1388 1.3146 0.3707
0.3707 0.9842 0.9842 0.8408 0.7774 0.6345 0.6345 0.5874 0.5874
free energy = -0.111549273340E+03 energy without entropy= -0.111531064049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8917819E-05 (-0.1031184E-07)
number of electron 53.9999959 magnetization 1.7578694
augmentation part 2.3794680 magnetization 0.1773424
free energy = -0.111549282258E+03 energy without entropy= -0.111531072865E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.2447 3 -59.4834 4 -59.9908 5 -59.3186
6 -60.0182 7 -42.6118 8 -42.6862 9 -42.4870 10 -42.2410
11 -42.2789 12 -42.1830 13 -42.1927 14 -41.5085 15 -41.5963
16 -42.3379 17 -42.3716 18 -42.3148 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 -25.3562 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 -10.7724 1.00000
17 -10.4578 1.00000
18 -10.3998 1.00000
19 -9.6031 1.00000
20 -9.0833 1.00000
21 -8.2141 1.00000
22 -7.8713 1.00000
23 -7.6511 1.00000
24 -7.4377 1.00000
25 -7.2087 1.00000
26 -6.5164 1.00000
27 -5.4688 1.00000
28 -4.7125 0.87850
29 -2.1601 -0.00000
30 -0.6960 -0.00000
31 -0.5556 -0.00000
32 -0.3753 -0.00000
33 -0.2547 -0.00000
34 -0.1644 -0.00000
35 -0.0897 -0.00000
36 0.1096 -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 -23.5861 1.00000
4 -19.3584 1.00000
5 -17.3994 1.00000
6 -17.1066 1.00000
7 -15.4548 1.00000
8 -14.6962 1.00000
9 -13.2303 1.00000
10 -12.1047 1.00000
11 -11.9297 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 -9.1678 1.00000
20 -8.9265 1.00000
21 -8.0671 1.00000
22 -7.7661 1.00000
23 -7.5253 1.00000
24 -7.3918 1.00000
25 -7.1227 1.00000
26 -5.0570 1.00344
27 -4.5050 0.11806
28 -3.1722 -0.00000
29 -2.1112 -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 0.3949 -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 1062.50626 1771.94191 245.31141 239.04560 -411.13276 -269.57723
Hartree 1714.57239 2181.34065 1086.83381 131.85603 -318.50750 -207.79212
E(xc) -214.34768 -213.21120 -214.15578 0.75250 -0.15892 -0.08969
Local -3342.08136 -4495.46625 -1923.78105 -363.27294 725.49379 473.11664
n-local -85.13203 -84.25249 -94.73632 -1.32527 -2.79031 -2.46526
augment 12.93558 12.24030 16.38908 0.18671 0.52763 0.57680
Kinetic 847.52745 822.59857 879.47896 -7.87444 6.45731 5.92173
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0752391 -3.8643641 -3.7157505 -0.6318067 -0.1107429 -0.3091236
in kB -0.4105899 -0.5159497 -0.4961076 -0.0843555 -0.0147858 -0.0412726
external PRESSURE = -0.4742157 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.545E-05 0.928E-04 0.180E-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 -.787E-04 0.871E-04
-.125E+03 -.132E+03 0.874E+01 0.126E+03 0.132E+03 -.874E+01 -.951E+00 -.856E+00 0.290E+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 -.141E-04 -.391E-04 -.630E-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 -.289E-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 -.138E-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 0.866E-05 -.107E-04 0.173E-04
-.301E+02 -.557E+02 0.386E+02 0.318E+02 0.598E+02 -.424E+02 -.148E+01 -.426E+01 0.357E+01 -.194E-05 -.136E-04 -.509E-05
-.313E+02 -.316E+02 -.547E+02 0.322E+02 0.327E+02 0.599E+02 -.850E+00 -.104E+01 -.543E+01 -.146E-04 -.372E-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 0.646E-05
0.318E+02 -.297E+01 -.689E+02 -.337E+02 0.555E+01 0.733E+02 0.206E+01 -.265E+01 -.444E+01 -.878E-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 0.310E-04 0.344E-04 -.782E-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 0.308E-04 -.883E-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 0.345E-04 0.125E-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 0.336E-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 -.378E-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 0.185E-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 0.265E-03 -.385E-04
0.131E+03 0.161E+03 -.182E+02 -.154E+03 -.196E+03 0.225E+02 0.230E+02 0.351E+02 -.433E+01 0.771E-04 0.140E-03 -.292E-04
0.144E+03 0.552E+02 0.745E+01 -.161E+03 -.838E+02 -.111E+02 0.169E+02 0.288E+02 0.382E+01 0.137E-03 0.795E-04 0.110E-03
-----------------------------------------------------------------------------------------------
-.214E+02 -.624E+02 -.158E+02 -.114E-12 -.284E-13 -.231E-13 0.214E+02 0.623E+02 0.158E+02 0.596E-03 0.371E-03 0.138E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.92993 10.08951 10.62005 -0.085707 0.189630 -0.115266
6.83152 10.97882 9.23185 0.119337 0.091301 0.173946
7.46591 12.12207 9.56956 -0.440039 -0.317315 0.286859
4.93037 7.70863 11.35866 0.013873 0.015652 -0.116163
24.51469 10.18075 9.69216 0.083138 -0.144114 0.097318
3.78393 11.78132 10.43424 -0.017457 -0.199775 -0.069369
6.60097 10.69167 8.19197 0.152583 0.217253 0.114436
7.75499 12.92172 8.88502 0.210396 -0.189353 -0.234520
7.62934 12.33175 10.63940 0.024732 0.078656 -0.230916
5.34610 6.73815 11.66722 0.019192 0.094355 -0.006273
4.53875 8.24860 12.24088 0.153700 -0.071205 -0.079611
4.09228 7.54828 10.66395 0.007299 -0.046096 0.008066
25.58610 9.84280 9.71544 -0.035804 0.031980 -0.033097
24.38436 10.71995 8.73048 -0.025194 -0.008922 -0.066735
24.43998 10.88722 10.55000 -0.053168 -0.017203 0.028941
2.69731 11.67448 10.35251 -0.115965 0.122234 0.058388
4.04507 12.32687 11.35171 -0.059795 -0.036803 0.155878
4.15376 12.36823 9.58270 0.053726 -0.006391 -0.155722
5.97247 8.44846 10.68121 -0.000898 -0.192290 0.069074
23.75653 9.05653 9.82921 0.033149 0.132263 -0.032475
4.31913 10.45032 10.43276 -0.037098 0.256144 0.147242
-----------------------------------------------------------------------------------
total drift: 0.004477 -0.010815 -0.057038
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5492822581 eV
energy without entropy= -111.5310728653 energy(sigma->0) = -111.54321246
d Force = 0.2625758E-01[ 0.114E-01, 0.412E-01] d Energy = 0.2651874E-01-0.261E-03
d Force = 0.7020985E+00[ 0.752E+00, 0.653E+00] d Ewald = 0.7014990E+00 0.599E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.026519 1 .order -0.026258 -0.041162 -0.011353
(g-gl).g = 0.833E-01 g.g = 0.106E+00 gl.gl = 0.142E+00
g(Force) = 0.106E+00 g(Stress)= 0.000E+00 ortho =-0.827E-03
gamma = 0.58495
trial = 0.39128
opt step = 0.53041 (harmonic = 0.54032) maximal distance =0.04065078
next E = -111.551312 (d E = -0.02855)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1585013E-02 (-0.4542319E-01)
number of electron 53.9999959 magnetization 1.7560302
augmentation part 2.3813929 magnetization 0.1970756
free energy = -0.111550858353E+03 energy without entropy= -0.111530159889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1379795E-03 (-0.1121546E-02)
number of electron 53.9999960 magnetization 1.7567680
augmentation part 2.3772275 magnetization 0.1533873
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3542
0.3542
free energy = -0.111550720374E+03 energy without entropy= -0.111536207843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3487293E-03 (-0.1122031E-03)
number of electron 53.9999959 magnetization 1.7571339
augmentation part 2.3791966 magnetization 0.1700606
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6923
0.8635 0.5211
free energy = -0.111551069103E+03 energy without entropy= -0.111533630989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2982473E-03 (-0.6019494E-04)
number of electron 53.9999959 magnetization 1.7560448
augmentation part 2.3827592 magnetization 0.2129968
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
1.1399 0.4588 0.4588
free energy = -0.111551367350E+03 energy without entropy= -0.111528861455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4590316E-03 (-0.4392734E-04)
number of electron 53.9999959 magnetization 1.7561378
augmentation part 2.3782897 magnetization 0.1599988
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8800
1.6977 1.0457 0.3883 0.3883
free energy = -0.111550908319E+03 energy without entropy= -0.111534839207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3071071E-03 (-0.2953235E-04)
number of electron 53.9999959 magnetization 1.7559874
augmentation part 2.3795283 magnetization 0.1722273
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
1.8549 1.8549 0.8585 0.3918 0.3918
free energy = -0.111551215426E+03 energy without entropy= -0.111533500993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7772197E-04 (-0.1034660E-04)
number of electron 53.9999959 magnetization 1.7557677
augmentation part 2.3802860 magnetization 0.1818490
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0179
1.7642 1.7642 1.0429 0.7551 0.3905 0.3905
free energy = -0.111551293148E+03 energy without entropy= -0.111532364849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7415403E-04 (-0.1453967E-04)
number of electron 53.9999959 magnetization 1.7558587
augmentation part 2.3798007 magnetization 0.1758433
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
1.9953 1.3405 1.3405 0.9415 0.3896 0.3896 0.6709
free energy = -0.111551367302E+03 energy without entropy= -0.111533224250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1814344E-04 (-0.4888728E-05)
number of electron 53.9999959 magnetization 1.7558783
augmentation part 2.3799754 magnetization 0.1776017
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
1.8846 1.8846 2.1935 0.3895 0.3895 0.8893 0.8893 0.6645
free energy = -0.111551385445E+03 energy without entropy= -0.111532997200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4701246E-06 (-0.9134542E-05)
number of electron 53.9999959 magnetization 1.7558783
augmentation part 2.3799754 magnetization 0.1776017
free energy = -0.111551384975E+03 energy without entropy= -0.111532881778E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.4820 4 -60.0075 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 -41.5868
16 -42.3300 17 -42.3780 18 -42.3142 19 -81.0529 20 -79.7541
21 -81.0050
E-fermi : -4.6021 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 -19.3897 1.00000
5 -17.4309 1.00000
6 -17.1307 1.00000
7 -15.7756 1.00000
8 -14.7922 1.00000
9 -13.3496 1.00000
10 -12.1691 1.00000
11 -12.0143 1.00000
12 -11.3979 1.00000
13 -11.3569 1.00000
14 -11.0553 1.00000
15 -10.7831 1.00000
16 -10.7614 1.00000
17 -10.4521 1.00000
18 -10.3899 1.00000
19 -9.5903 1.00000
20 -9.0946 1.00000
21 -8.2216 1.00000
22 -7.8787 1.00000
23 -7.6658 1.00000
24 -7.4354 1.00000
25 -7.2145 1.00000
26 -6.5086 1.00000
27 -5.4588 1.00000
28 -4.7045 0.87667
29 -2.1815 -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 -23.5683 1.00000
4 -19.3442 1.00000
5 -17.4048 1.00000
6 -17.1107 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 -11.0183 1.00000
15 -10.7683 1.00000
16 -10.3939 1.00000
17 -10.3017 1.00000
18 -10.0997 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 -7.3892 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 0.2612 -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 -4.574 -1.701 -1.349 -1.915 0.663 0.420 0.753
-4.574 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 1062.38298 1771.97123 245.13153 238.38052 -411.31004 -271.61984
Hartree 1714.67399 2181.24895 1086.38080 131.48892 -318.17035 -208.49455
E(xc) -214.34770 -213.22374 -214.15921 0.75365 -0.16075 -0.09274
Local -3342.19368 -4495.45973 -1922.98807 -362.28869 725.22275 475.48396
n-local -85.16833 -84.15772 -94.78967 -1.33233 -2.77025 -2.51535
augment 12.95821 12.24141 16.39663 0.18671 0.51833 0.60539
Kinetic 847.53597 822.56987 879.50685 -7.91103 6.39688 6.30540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2144015 -3.8655851 -3.5769980 -0.7222546 -0.2734328 -0.3277314
in kB -0.4291701 -0.5161127 -0.4775821 -0.0964317 -0.0365073 -0.0437570
external PRESSURE = -0.4742883 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.562E+00 0.143E+01 0.616E-03 -.148E-02 0.290E-03
-.629E+02 0.367E+02 0.977E+02 0.625E+02 -.388E+02 -.970E+02 0.680E+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 -.539E-03 0.325E-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 -.430E-03 -.480E-03
-.519E+02 -.110E+03 0.152E+02 0.530E+02 0.114E+03 -.159E+02 -.114E+01 -.425E+01 0.827E+00 0.505E-02 0.530E-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 0.239E-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 0.884E-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 -.940E-04 -.602E-04
0.317E+02 -.270E+01 -.689E+02 -.336E+02 0.524E+01 0.732E+02 0.206E+01 -.261E+01 -.443E+01 0.450E-03 0.238E-03 -.110E-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 -.145E-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 0.147E-03 0.847E-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 0.704E-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 -.377E-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 0.391E-03 -.721E-03 -.856E-04
0.143E+01 -.572E+02 0.501E+02 0.496E+00 0.602E+02 -.546E+02 -.188E+01 -.305E+01 0.438E+01 0.244E-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 -.533E-03 -.564E-03
0.144E+03 0.550E+02 0.649E+01 -.161E+03 -.835E+02 -.100E+02 0.169E+02 0.288E+02 0.366E+01 0.550E-02 -.833E-03 0.687E-02
-----------------------------------------------------------------------------------------------
-.212E+02 -.623E+02 -.158E+02 -.114E-12 0.568E-13 0.160E-13 0.212E+02 0.623E+02 0.157E+02 0.220E-01 0.238E-02 0.643E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.92749 10.09017 10.61944 -0.073306 0.291723 -0.103709
6.83064 10.97751 9.23216 0.210503 0.285786 0.226100
7.46690 12.12506 9.56890 -0.585391 -0.676584 0.275853
4.93298 7.70873 11.35688 -0.048964 -0.027763 -0.083080
24.51557 10.18048 9.69084 0.054791 -0.146649 0.164327
3.78159 11.78324 10.43542 -0.046519 -0.205910 -0.092326
6.60258 10.68883 8.19293 0.157769 0.208062 0.090390
7.76566 12.91450 8.88599 0.242569 -0.047471 -0.354199
7.62487 12.33383 10.63643 0.043598 0.105447 -0.137453
5.35077 6.73739 11.66537 0.012449 0.137347 -0.027774
4.53927 8.24509 12.24256 0.177577 -0.081751 -0.126770
4.09175 7.54496 10.66346 0.063180 -0.027801 0.039115
25.58646 9.84309 9.71521 -0.025004 0.029238 -0.026458
24.38447 10.71986 8.73101 -0.032421 0.011164 -0.098808
24.43930 10.88727 10.55059 -0.042304 -0.047727 -0.009247
2.69362 11.67714 10.35373 -0.074107 0.119761 0.053742
4.04145 12.32960 11.35205 -0.051353 -0.023533 0.168612
4.15334 12.36765 9.58251 0.041874 -0.005725 -0.142106
5.97156 8.45263 10.67956 -0.013910 -0.294523 0.076792
23.75598 9.05646 9.82911 0.046536 0.147707 -0.035565
4.31728 10.45262 10.43683 -0.057565 0.249202 0.142566
-----------------------------------------------------------------------------------
total drift: 0.008281 -0.011977 -0.059746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5513849752 eV
energy without entropy= -111.5328817776 energy(sigma->0) = -111.54521724
d Force = 0.2186669E-02[ 0.337E-03, 0.404E-02] d Energy = 0.2102717E-02 0.840E-04
d Force = 0.2737638E+00[ 0.280E+00, 0.267E+00] d Ewald = 0.2737360E+00 0.278E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2104182E-01 (-0.3418157E+00)
number of electron 53.9999974 magnetization 1.7500005
augmentation part 2.3895925 magnetization 0.2479552
free energy = -0.111572427265E+03 energy without entropy= -0.111546022126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3526762E-02 (-0.8492859E-02)
number of electron 53.9999976 magnetization 1.7524588
augmentation part 2.3745636 magnetization 0.0800806
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3041
0.3041
free energy = -0.111568900503E+03 energy without entropy= -0.111569568338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3637564E-02 (-0.1000300E-02)
number of electron 53.9999976 magnetization 1.7556046
augmentation part 2.3792858 magnetization 0.1173688
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5574
0.5574 0.5574
free energy = -0.111572538067E+03 energy without entropy= -0.111562474612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3561794E-02 (-0.7414725E-03)
number of electron 53.9999974 magnetization 1.7520699
augmentation part 2.3988983 magnetization 0.3530380
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6770
1.3085 0.3612 0.3612
free energy = -0.111576099861E+03 energy without entropy= -0.111540143631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4763235E-02 (-0.3958773E-03)
number of electron 53.9999975 magnetization 1.7518037
augmentation part 2.3837355 magnetization 0.1710282
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
2.0335 0.8948 0.3541 0.3541
free energy = -0.111571336626E+03 energy without entropy= -0.111554148809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4459344E-02 (-0.8188495E-04)
number of electron 53.9999975 magnetization 1.7517185
augmentation part 2.3839731 magnetization 0.1676047
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9542
2.2092 0.3548 0.3548 1.0907 0.7616
free energy = -0.111575795970E+03 energy without entropy= -0.111558827460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3154036E-03 (-0.1368460E-04)
number of electron 53.9999975 magnetization 1.7510890
augmentation part 2.3852045 magnetization 0.1829818
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0267
2.3651 1.2029 1.2029 0.3539 0.3539 0.6816
free energy = -0.111576111373E+03 energy without entropy= -0.111557054449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1469791E-03 (-0.1465206E-04)
number of electron 53.9999975 magnetization 1.7511198
augmentation part 2.3844727 magnetization 0.1763968
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9176
2.2836 1.0508 1.0508 0.3539 0.3539 0.6651 0.6651
free energy = -0.111576258352E+03 energy without entropy= -0.111558156824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4663813E-04 (-0.5731481E-05)
number of electron 53.9999975 magnetization 1.7511396
augmentation part 2.3846440 magnetization 0.1775804
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8858
2.2769 0.7974 0.7974 0.3539 0.3539 0.9152 0.9152 0.6766
free energy = -0.111576304991E+03 energy without entropy= -0.111558015931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1938736E-04 (-0.5660427E-06)
number of electron 53.9999975 magnetization 1.7511299
augmentation part 2.3847009 magnetization 0.1780203
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0373
2.3073 1.5044 1.5044 1.0011 1.0011 0.3539 0.3539 0.6623 0.6470
free energy = -0.111576285603E+03 energy without entropy= -0.111557936001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4969252E-05 (-0.5559120E-06)
number of electron 53.9999975 magnetization 1.7511299
augmentation part 2.3847009 magnetization 0.1780203
free energy = -0.111576290572E+03 energy without entropy= -0.111557980849E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -42.6265 8 -42.6889 9 -42.6199 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 -12.2057 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 -10.5216 1.00000
18 -10.3588 1.00000
19 -9.5733 1.00000
20 -9.0729 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 0.87428
29 -2.1577 -0.00000
30 -0.6920 -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 0.4442 -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 -25.3515 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 -14.7455 1.00000
9 -13.2742 1.00000
10 -12.1559 1.00000
11 -11.9711 1.00000
12 -11.4016 1.00000
13 -11.3112 1.00000
14 -11.0303 1.00000
15 -10.7926 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 0.3556 -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 0.252 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 0.252 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 1067.09411 1772.96097 242.97014 237.94491 -408.85654 -276.68323
Hartree 1717.18785 2181.84091 1086.03738 130.51942 -316.60980 -210.50105
E(xc) -214.41794 -213.31140 -214.24632 0.76034 -0.15812 -0.10533
Local -3349.22169 -4496.77078 -1920.80902 -360.67478 721.47579 482.10064
n-local -85.28881 -84.29980 -94.86932 -1.38368 -2.79623 -2.57808
augment 12.97475 12.24398 16.40919 0.19584 0.51314 0.63525
Kinetic 847.72619 823.18873 880.06326 -7.83346 6.32675 6.91510
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0014058 -3.2032374 -3.5005502 -0.4714087 -0.1050065 -0.2166906
in kB -0.4007320 -0.4276795 -0.4673752 -0.0629400 -0.0140199 -0.0289314
external PRESSURE = -0.4319289 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.226E-02 -.172E-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 0.624E-02 0.423E-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 -.962E-04
0.840E+02 0.156E+03 -.885E+02 -.891E+02 -.161E+03 0.916E+02 0.496E+01 0.405E+01 -.306E+01 0.403E-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 0.195E-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 -.965E-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 0.895E-03 -.603E-03 -.500E-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 -.374E-04
-.311E+02 -.326E+02 -.552E+02 0.320E+02 0.339E+02 0.610E+02 -.858E+00 -.116E+01 -.563E+01 0.121E-02 -.436E-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 0.627E-03 -.978E-04 -.818E-03
0.316E+02 -.210E+01 -.689E+02 -.334E+02 0.457E+01 0.732E+02 0.204E+01 -.254E+01 -.444E+01 0.322E-03 -.462E-03 -.420E-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 0.332E-03 -.257E-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 0.813E-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 0.964E-04 -.539E-03 -.389E-03
0.344E+01 -.543E+02 -.575E+02 -.224E+01 0.572E+02 0.622E+02 -.127E+01 -.285E+01 -.465E+01 -.253E-03 -.311E-03 -.453E-03
0.129E+01 -.568E+02 0.502E+02 0.577E+00 0.598E+02 -.546E+02 -.189E+01 -.299E+01 0.434E+01 0.149E-03 -.668E-03 -.633E-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 -.981E-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 0.559E+02 0.323E+01 -.160E+03 -.849E+02 -.612E+01 0.167E+02 0.289E+02 0.298E+01 -.441E-02 0.546E-02 0.239E-02
-----------------------------------------------------------------------------------------------
-.206E+02 -.622E+02 -.148E+02 0.114E-12 -.711E-13 0.284E-13 0.206E+02 0.622E+02 0.148E+02 0.208E-01 -.309E-01 -.406E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.91996 10.09710 10.61602 -0.040274 0.200582 0.013089
6.83220 10.97935 9.23704 -0.102138 -0.113768 0.025783
7.45879 12.12040 9.57220 -0.186051 -0.177537 -0.083104
4.93871 7.70848 11.35084 -0.155275 -0.145631 0.038900
24.51879 10.17715 9.69046 -0.058233 0.059153 0.152442
3.77482 11.78440 10.43676 -0.094324 0.092217 -0.046286
6.60951 10.68540 8.19699 0.195834 0.204402 0.113994
7.79712 12.89530 8.88205 0.121794 -0.160856 -0.244994
7.61430 12.34103 10.62640 0.060198 0.152302 0.222365
5.36288 6.73794 11.66016 -0.004337 0.172540 -0.064436
4.54379 8.23470 12.24455 0.190765 -0.073675 -0.185221
4.09154 7.53604 10.66291 0.129054 0.002407 0.062472
25.58693 9.84436 9.71415 0.068448 -0.006055 -0.010126
24.38415 10.71983 8.73056 -0.010877 -0.006703 -0.058317
24.43680 10.88654 10.55191 -0.006045 -0.097704 -0.067243
2.68289 11.68606 10.35782 0.020381 0.092729 0.024793
4.03131 12.33611 11.35596 -0.067732 -0.046296 0.056739
4.15305 12.36606 9.57946 -0.026405 -0.045797 -0.037781
5.96899 8.45791 10.67678 0.010465 -0.187449 0.011369
23.75542 9.05895 9.82823 0.009555 0.044852 -0.021177
4.31154 10.46298 10.44974 -0.054803 0.040288 0.096736
-----------------------------------------------------------------------------------
total drift: 0.012523 -0.006369 -0.053946
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5762905724 eV
energy without entropy= -111.5579808488 energy(sigma->0) = -111.57018733
d Force = 0.2502024E-01[ 0.140E-01, 0.360E-01] d Energy = 0.2490560E-01 0.115E-03
d Force =-0.3539557E+01[-0.346E+01,-0.362E+01] d Ewald =-0.3539346E+01-0.211E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.024906 1 .order -0.025020 -0.035996 -0.014045
(g-gl).g = 0.995E-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 = 0.94196
trial = 0.37506
opt step = 0.62832 (harmonic = 0.61503) maximal distance =0.05271276
next E = -111.580997 (d E = -0.02961)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2290634E-02 (-0.1562515E+00)
number of electron 53.9999984 magnetization 1.7470571
augmentation part 2.3909483 magnetization 0.2238751
free energy = -0.111578576237E+03 energy without entropy= -0.111554906807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1572598E-02 (-0.3837504E-02)
number of electron 53.9999985 magnetization 1.7486854
augmentation part 2.3808826 magnetization 0.1107738
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2990
0.2990
free energy = -0.111577003639E+03 energy without entropy= -0.111571020939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1332068E-02 (-0.4429459E-03)
number of electron 53.9999985 magnetization 1.7505664
augmentation part 2.3844396 magnetization 0.1402765
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5742
0.5742 0.5742
free energy = -0.111578335707E+03 energy without entropy= -0.111565093707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1932033E-02 (-0.3222461E-03)
number of electron 53.9999983 magnetization 1.7481467
augmentation part 2.3969880 magnetization 0.2900190
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6792
1.3003 0.3687 0.3687
free energy = -0.111580267740E+03 energy without entropy= -0.111549906090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2467124E-02 (-0.1813145E-03)
number of electron 53.9999984 magnetization 1.7478364
augmentation part 2.3870253 magnetization 0.1705637
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9147
2.0383 0.9000 0.3602 0.3602
free energy = -0.111577800616E+03 energy without entropy= -0.111560637802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2507791E-02 (-0.3854821E-04)
number of electron 53.9999984 magnetization 1.7476818
augmentation part 2.3873081 magnetization 0.1700166
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9549
2.1908 0.3611 0.3611 1.1073 0.7544
free energy = -0.111580308407E+03 energy without entropy= -0.111563054860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1555623E-03 (-0.6675144E-05)
number of electron 53.9999984 magnetization 1.7470901
augmentation part 2.3881719 magnetization 0.1804812
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
2.3858 1.4050 1.1370 0.3604 0.3604 0.6790
free energy = -0.111580463970E+03 energy without entropy= -0.111561765054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1053040E-03 (-0.5240163E-05)
number of electron 53.9999984 magnetization 1.7470891
augmentation part 2.3876873 magnetization 0.1760757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9491
2.2968 1.1287 1.1287 0.3602 0.3602 0.6846 0.6846
free energy = -0.111580569274E+03 energy without entropy= -0.111562531347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3444745E-04 (-0.3560417E-05)
number of electron 53.9999984 magnetization 1.7471156
augmentation part 2.3878027 magnetization 0.1768751
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9023
2.2902 0.8233 0.8233 0.9434 0.9434 0.3603 0.3603 0.6742
free energy = -0.111580603721E+03 energy without entropy= -0.111562425011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6127968E-05 (-0.4408030E-06)
number of electron 53.9999984 magnetization 1.7471156
augmentation part 2.3878027 magnetization 0.1768751
free energy = -0.111580597593E+03 energy without entropy= -0.111562359186E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -42.6338 8 -42.6471 9 -42.6960 10 -42.1925
11 -42.2290 12 -42.1454 13 -42.2004 14 -41.4152 15 -41.5164
16 -42.2956 17 -42.3059 18 -42.2642 19 -81.0899 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 -24.4764 1.00000
4 -19.5339 1.00000
5 -17.4350 1.00000
6 -17.1118 1.00000
7 -15.7236 1.00000
8 -14.8279 1.00000
9 -13.4090 1.00000
10 -12.2312 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 -4.6806 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 0.3610 -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 0.5505 -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 -23.5797 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 -11.0383 1.00000
15 -10.8089 1.00000
16 -10.5137 1.00000
17 -10.2498 1.00000
18 -10.1013 1.00000
19 -9.1316 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 1.00584
27 -4.4769 0.12206
28 -3.1367 -0.00000
29 -2.0950 -0.00000
30 -0.6042 -0.00000
31 -0.4533 -0.00000
32 -0.2805 -0.00000
33 -0.1502 -0.00000
34 -0.0472 -0.00000
35 0.0662 -0.00000
36 0.2027 -0.00000
37 0.2774 -0.00000
38 0.3302 -0.00000
39 0.3586 -0.00000
40 0.3970 -0.00000
41 0.4490 -0.00000
42 0.4544 -0.00000
43 0.5043 -0.00000
44 0.5239 -0.00000
45 0.5585 -0.00000
46 0.6170 -0.00000
47 0.6315 -0.00000
48 0.6382 -0.00000
49 0.6513 -0.00000
50 0.6872 -0.00000
51 0.7082 -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 1070.28516 1773.57281 241.46832 237.55559 -407.13254 -280.05744
Hartree 1718.89360 2182.16031 1085.77892 129.84594 -315.51673 -211.88272
E(xc) -214.46098 -213.36623 -214.30048 0.76463 -0.15524 -0.11510
Local -3353.97234 -4497.50395 -1919.26571 -359.48163 718.82783 486.61063
n-local -85.36872 -84.39958 -94.92270 -1.41603 -2.81987 -2.60610
augment 12.98622 12.24766 16.42008 0.20161 0.51469 0.64735
Kinetic 847.83070 823.62160 880.44557 -7.77661 6.32346 7.26320
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8622274 -2.7232405 -3.4318562 -0.3065021 0.0415947 -0.1401842
in kB -0.3821497 -0.3635929 -0.4582035 -0.0409226 0.0055535 -0.0187167
external PRESSURE = -0.4013153 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.447E+00 -.946E+00 0.152E+01 0.219E-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 -.577E+00 0.415E-02 -.957E-03 -.171E-02
-.123E+03 -.135E+03 0.958E+01 0.124E+03 0.136E+03 -.991E+01 -.537E+00 -.774E+00 -.230E-01 0.428E-02 -.358E-02 -.289E-03
0.840E+02 0.157E+03 -.880E+02 -.892E+02 -.161E+03 0.912E+02 0.493E+01 0.405E+01 -.302E+01 0.305E-02 -.940E-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 0.110E-02 -.714E-02 -.701E-02
0.119E+03 -.166E+03 -.465E+01 -.122E+03 0.173E+03 0.440E+01 0.302E+01 -.628E+01 0.231E+00 0.442E-03 -.334E-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 0.697E-03 -.576E-03 -.306E-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 -.786E-03 -.812E-04
-.311E+02 -.332E+02 -.554E+02 0.320E+02 0.346E+02 0.616E+02 -.876E+00 -.124E+01 -.573E+01 0.918E-03 -.503E-03 -.912E-03
-.167E+02 0.742E+02 -.277E+02 0.188E+02 -.790E+02 0.292E+02 -.215E+01 0.494E+01 -.159E+01 0.508E-03 0.131E-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 0.382E-03 -.187E-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 0.404E-03 0.296E-04 -.996E-03
-.598E+02 0.873E+01 0.447E+00 0.648E+02 -.103E+02 -.335E+00 -.493E+01 0.153E+01 -.115E+00 -.601E-03 -.796E-03 -.646E-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 0.128E-03
0.330E+01 -.466E+02 -.447E+02 -.371E+01 0.498E+02 0.486E+02 0.423E+00 -.327E+01 -.401E+01 0.437E-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 0.329E-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 0.564E-04 -.448E-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 0.312E-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 0.259E-02 -.712E-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 0.140E-02 -.200E-03 -.857E-03
0.143E+03 0.566E+02 0.101E+01 -.160E+03 -.857E+02 -.346E+01 0.166E+02 0.290E+02 0.251E+01 -.742E-03 0.239E-02 -.144E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.621E+02 -.141E+02 -.256E-12 -.568E-13 -.746E-13 0.202E+02 0.622E+02 0.141E+02 0.228E-01 -.220E-01 -.328E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.91488 10.10179 10.61371 -0.026785 0.134742 0.092821
6.83326 10.98060 9.24033 -0.320896 -0.400397 -0.116838
7.45332 12.11726 9.57444 0.107006 0.179290 -0.347007
4.94258 7.70831 11.34676 -0.227020 -0.227188 0.122847
24.52097 10.17490 9.69021 -0.138963 0.198241 0.148675
3.77025 11.78519 10.43767 -0.127764 0.298502 -0.016538
6.61419 10.68309 8.19973 0.222176 0.201741 0.130864
7.81837 12.88234 8.87938 0.025980 -0.247854 -0.155592
7.60716 12.34588 10.61963 0.071391 0.191184 0.473419
5.37105 6.73831 11.65664 -0.015843 0.196877 -0.089071
4.54685 8.22768 12.24588 0.200714 -0.068643 -0.225888
4.09140 7.53002 10.66254 0.175092 0.023474 0.078734
25.58724 9.84522 9.71343 0.132141 -0.030214 -0.000486
24.38393 10.71980 8.73026 0.004860 -0.020648 -0.031505
24.43512 10.88605 10.55280 0.018544 -0.129708 -0.106146
2.67565 11.69209 10.36058 0.084450 0.073493 0.005583
4.02446 12.34050 11.35860 -0.077983 -0.060798 -0.017136
4.15285 12.36500 9.57741 -0.072551 -0.071533 0.031707
5.96726 8.46147 10.67490 0.027568 -0.112664 -0.033295
23.75504 9.06064 9.82764 -0.014433 -0.023243 -0.013341
4.30767 10.46998 10.45846 -0.047685 -0.104655 0.068195
-----------------------------------------------------------------------------------
total drift: 0.011574 -0.004789 -0.057328
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5805975930 eV
energy without entropy= -111.5623591863 energy(sigma->0) = -111.57451812
d Force = 0.4218886E-02[-0.105E-02, 0.948E-02] d Energy = 0.4307021E-02-0.881E-04
d Force =-0.2301180E+01[-0.227E+01,-0.234E+01] d Ewald =-0.2301096E+01-0.839E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1654634E-01 (-0.3905028E+00)
number of electron 53.9999999 magnetization 1.7459257
augmentation part 2.3914738 magnetization 0.1893512
free energy = -0.111597150062E+03 energy without entropy= -0.111577538853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3807966E-02 (-0.7348175E-02)
number of electron 53.9999999 magnetization 1.7465675
augmentation part 2.3864860 magnetization 0.1649626
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7081
0.7081
free energy = -0.111600958027E+03 energy without entropy= -0.111585080354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9878029E-04 (-0.4967544E-03)
number of electron 53.9999999 magnetization 1.7462136
augmentation part 2.3890274 magnetization 0.1801961
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8592
1.1340 0.5843
free energy = -0.111601056807E+03 energy without entropy= -0.111581888453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3593075E-03 (-0.2780168E-03)
number of electron 53.9999999 magnetization 1.7445606
augmentation part 2.3916915 magnetization 0.2131657
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8202
1.1307 0.6650 0.6650
free energy = -0.111601416115E+03 energy without entropy= -0.111579218074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7704811E-03 (-0.1267655E-03)
number of electron 53.9999999 magnetization 1.7448878
augmentation part 2.3849512 magnetization 0.1349805
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8078
1.2321 1.2321 0.3836 0.3836
free energy = -0.111600645634E+03 energy without entropy= -0.111588514828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3328864E-04 (-0.1444022E-03)
number of electron 53.9999999 magnetization 1.7453674
augmentation part 2.3866012 magnetization 0.1519518
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
2.1250 2.1250 0.8371 0.4022 0.4022
free energy = -0.111600612345E+03 energy without entropy= -0.111585632873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2976870E-03 (-0.2691900E-03)
number of electron 53.9999998 magnetization 1.7441214
augmentation part 2.3921440 magnetization 0.2200058
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
2.1610 2.1610 1.0424 0.7622 0.3888 0.3888
free energy = -0.111600314658E+03 energy without entropy= -0.111577081330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5121829E-03 (-0.1617985E-03)
number of electron 53.9999999 magnetization 1.7445145
augmentation part 2.3882422 magnetization 0.1709493
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.0163 1.6512 1.6512 0.9688 0.6649 0.3877 0.3877
free energy = -0.111600826841E+03 energy without entropy= -0.111583449350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6942694E-03 (-0.1657023E-03)
number of electron 53.9999999 magnetization 1.7446397
augmentation part 2.3887835 magnetization 0.1761151
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
2.2800 2.0177 2.0177 0.9160 0.9160 0.6395 0.3877 0.3877
free energy = -0.111601521111E+03 energy without entropy= -0.111583435484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5925652E-04 (-0.1675703E-03)
number of electron 53.9999999 magnetization 1.7445136
augmentation part 2.3887654 magnetization 0.1775532
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
2.3350 2.3350 2.3735 1.0047 1.0047 0.3879 0.3879 0.7244 0.6335
free energy = -0.111601461854E+03 energy without entropy= -0.111583207313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9154766E-04 (-0.1242366E-03)
number of electron 53.9999999 magnetization 1.7443314
augmentation part 2.3885718 magnetization 0.1749446
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2518
2.4669 2.4669 2.3889 1.1167 1.1167 0.3878 0.3878 0.7783 0.7783 0.6302
free energy = -0.111601370306E+03 energy without entropy= -0.111583427307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 12) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3563243E-03 (-0.2704989E-04)
number of electron 53.9999999 magnetization 1.7441250
augmentation part 2.3886727 magnetization 0.1753472
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
2.4801 2.4801 2.4297 1.3077 1.3077 0.3878 0.3878 0.9257 0.9257 0.6880
0.6243
free energy = -0.111601726631E+03 energy without entropy= -0.111583697519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 13) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2479729E-03 (-0.9572829E-06)
number of electron 53.9999999 magnetization 1.7438513
augmentation part 2.3888322 magnetization 0.1770424
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
2.4701 2.4701 2.4838 1.4857 1.4857 0.3878 0.3878 0.9862 0.9862 0.8129
0.6914 0.6161
free energy = -0.111601974604E+03 energy without entropy= -0.111583693864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6131842E-04 (-0.8492427E-06)
number of electron 53.9999999 magnetization 1.7436813
augmentation part 2.3887896 magnetization 0.1763905
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
2.4715 2.4715 2.5404 1.6572 1.6572 0.3878 0.3878 0.9342 0.9342 0.9922
0.7497 0.6197 0.6581
free energy = -0.111602035922E+03 energy without entropy= -0.111583808866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2406391E-04 (-0.2592744E-06)
number of electron 53.9999999 magnetization 1.7434726
augmentation part 2.3887445 magnetization 0.1755855
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
2.4732 2.4732 2.5414 1.7754 1.7754 0.3878 0.3878 0.9768 0.9768 0.9807
0.9183 0.7005 0.6148 0.5960
free energy = -0.111602059986E+03 energy without entropy= -0.111583900920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 16) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2846767E-04 (-0.1405487E-06)
number of electron 53.9999999 magnetization 1.7432610
augmentation part 2.3887466 magnetization 0.1753727
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
2.4717 2.4717 2.5722 1.9411 1.9411 0.3878 0.3878 1.2341 0.9884 0.9884
0.9044 0.8143 0.6713 0.6226 0.5223
free energy = -0.111602088454E+03 energy without entropy= -0.111583934201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 17) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2605776E-04 (-0.8194165E-07)
number of electron 53.9999999 magnetization 1.7430411
augmentation part 2.3887562 magnetization 0.1752525
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
2.4735 2.4735 2.6815 2.2734 1.6859 1.6859 0.3878 0.3878 0.9893 0.9893
0.9310 0.9310 0.7118 0.6578 0.6194 0.5363
free energy = -0.111602114511E+03 energy without entropy= -0.111583944390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 18) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2261826E-04 (-0.9295277E-07)
number of electron 53.9999999 magnetization 1.7427183
augmentation part 2.3887601 magnetization 0.1749885
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
2.4729 2.4729 3.4615 2.4079 1.8852 1.8852 0.3878 0.3878 1.0664 1.0664
0.9406 0.9406 0.9343 0.7021 0.6287 0.6287 0.4981
free energy = -0.111602137130E+03 energy without entropy= -0.111583962340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 19) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2856253E-04 (-0.8533134E-07)
number of electron 53.9999999 magnetization 1.7426125
augmentation part 2.3887482 magnetization 0.1747134
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3686
4.5345 2.4728 2.4728 2.4867 2.0205 1.3736 1.3736 0.3878 0.3878 0.9843
0.9843 0.9675 0.9675 0.7749 0.6990 0.6352 0.6228 0.4879
free energy = -0.111602165692E+03 energy without entropy= -0.111584009925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 20) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8423203E-05 (-0.1917146E-07)
number of electron 53.9999999 magnetization 1.7426125
augmentation part 2.3887482 magnetization 0.1747134
free energy = -0.111602174115E+03 energy without entropy= -0.111584004446E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.9888 5 -59.2685
6 -60.0721 7 -42.7077 8 -42.6616 9 -42.6605 10 -42.2201
11 -42.2565 12 -42.1768 13 -42.1832 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 -17.4462 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 -11.3898 1.00000
14 -11.0885 1.00000
15 -10.8432 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 -7.8793 1.00000
23 -7.7485 1.00000
24 -7.5132 1.00000
25 -7.2532 1.00000
26 -6.4654 1.00000
27 -5.3876 1.00000
28 -4.6722 0.87092
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 0.1441 -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 -17.0991 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 -11.3303 1.00000
14 -11.0490 1.00000
15 -10.8275 1.00000
16 -10.5005 1.00000
17 -10.2443 1.00000
18 -10.1009 1.00000
19 -9.1214 1.00000
20 -8.9101 1.00000
21 -8.0291 1.00000
22 -7.7848 1.00000
23 -7.6637 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 0.5856 -0.00000
47 0.6132 -0.00000
48 0.6224 -0.00000
49 0.6310 -0.00000
50 0.6720 -0.00000
51 0.6830 -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 1072.62960 1770.18038 241.84237 235.38953 -404.58552 -286.23246
Hartree 1719.27807 2181.77654 1085.13844 128.20592 -313.60464 -214.95732
E(xc) -214.50140 -213.42292 -214.34660 0.76744 -0.14490 -0.13766
Local -3356.35858 -4494.15695 -1918.83095 -355.80228 714.17016 495.87983
n-local -85.35292 -84.61845 -94.99499 -1.47800 -2.96902 -2.53249
augment 12.97103 12.26027 16.43040 0.21252 0.55636 0.59632
Kinetic 847.65747 824.34653 880.73316 -7.62418 6.74858 7.22491
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7325850 -2.6904570 -3.0840177 -0.3290466 0.1710267 -0.1588754
in kB -0.3648405 -0.3592158 -0.4117619 -0.0439326 0.0228346 -0.0212122
external PRESSURE = -0.3786061 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.147E-03 -.161E-03 -.144E-04
-.623E+02 0.391E+02 0.973E+02 0.617E+02 -.417E+02 -.967E+02 0.325E+00 0.251E+01 -.552E+00 0.632E-04 -.110E-03 -.336E-04
-.121E+03 -.136E+03 0.988E+01 0.122E+03 0.137E+03 -.101E+02 -.368E+00 -.810E+00 0.811E-01 0.111E-03 -.384E-04 -.656E-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 -.215E-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 -.316E-04 0.303E-04 -.233E-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 0.248E-04 -.204E-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 0.754E-05 -.397E-04
-.307E+02 -.337E+02 -.550E+02 0.315E+02 0.352E+02 0.609E+02 -.849E+00 -.129E+01 -.564E+01 0.348E-04 -.176E-04 -.536E-05
-.175E+02 0.744E+02 -.277E+02 0.198E+02 -.793E+02 0.292E+02 -.225E+01 0.497E+01 -.160E+01 0.921E-05 0.365E-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 0.141E-04 0.210E-04 -.455E-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 -.262E-04
-.596E+02 0.869E+01 0.583E+00 0.646E+02 -.102E+02 -.496E+00 -.490E+01 0.152E+01 -.952E-01 0.412E-04 0.137E-04 -.275E-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 0.358E-05 0.522E-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 -.856E-05 -.121E-04
0.379E+01 -.544E+02 -.574E+02 -.264E+01 0.572E+02 0.619E+02 -.122E+01 -.281E+01 -.463E+01 0.672E-05 -.808E-05 -.299E-05
0.873E+00 -.562E+02 0.507E+02 0.965E+00 0.590E+02 -.549E+02 -.194E+01 -.289E+01 0.433E+01 0.931E-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 0.163E-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 0.952E-04 0.851E-04 -.333E-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 -.108E-03 0.174E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.617E+02 -.140E+02 0.199E-12 -.995E-13 -.404E-13 0.202E+02 0.617E+02 0.140E+02 0.124E-02 0.273E-03 -.681E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.90644 10.11183 10.61203 -0.024199 -0.159821 0.217989
6.82831 10.97431 9.24305 -0.195140 -0.083242 0.023011
7.44702 12.11606 9.57078 0.232470 0.073670 -0.163244
4.94393 7.70338 11.34294 -0.064151 -0.112196 0.068805
24.52150 10.17547 9.69286 -0.095190 0.165397 -0.005576
3.76052 11.79253 10.43873 -0.048836 0.294893 0.066524
6.62603 10.68364 8.20667 0.169512 0.062238 -0.120446
7.85191 12.85711 8.87205 -0.051108 -0.217796 -0.164839
7.59754 12.35736 10.61883 0.018204 0.154140 0.313324
5.38342 6.74293 11.64934 0.017071 0.040416 -0.059519
4.55572 8.21537 12.24332 0.117378 0.007134 -0.118551
4.09478 7.52114 10.66359 0.088460 0.011517 0.007663
25.59045 9.84594 9.71231 0.063241 -0.018036 -0.005407
24.38370 10.71934 8.72914 0.030747 -0.044970 0.033296
24.43288 10.88262 10.55201 0.021740 -0.034100 -0.015938
2.66614 11.70295 10.36498 0.069516 0.043943 -0.033957
4.01222 12.34608 11.36235 -0.074472 -0.016903 -0.069433
4.15105 12.36187 9.57486 -0.105218 -0.040222 0.061208
5.96514 8.46470 10.67129 -0.013200 0.077806 -0.053934
23.75415 9.06277 9.82644 -0.021189 -0.070293 -0.010367
4.30067 10.47870 10.47340 -0.135637 -0.133577 0.029391
-----------------------------------------------------------------------------------
total drift: 0.024141 -0.011103 -0.058396
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6021741154 eV
energy without entropy= -111.5840044455 energy(sigma->0) = -111.59611756
d Force = 0.2129224E-01[ 0.128E-01, 0.298E-01] d Energy = 0.2157652E-01-0.284E-03
d Force = 0.6739303E+00[ 0.791E+00, 0.557E+00] d Ewald = 0.6738803E+00 0.500E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.021577 1 .order -0.021292 -0.029764 -0.012820
(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 = 0.92409
trial = 0.42571
opt step = 0.70195 (harmonic = 0.74780) maximal distance =0.05529898
next E = -111.606411 (d E = -0.02581)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2912995E-02 (-0.1645312E+00)
number of electron 54.0000018 magnetization 1.7418103
augmentation part 2.3910270 magnetization 0.1826030
free energy = -0.111605078687E+03 energy without entropy= -0.111586001616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1469071E-02 (-0.3084906E-02)
number of electron 54.0000018 magnetization 1.7422500
augmentation part 2.3876929 magnetization 0.1676367
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7372
0.7372
free energy = -0.111606547758E+03 energy without entropy= -0.111589832820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5502535E-04 (-0.1893840E-03)
number of electron 54.0000018 magnetization 1.7422240
augmentation part 2.3891805 magnetization 0.1750327
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9343
1.2539 0.6147
free energy = -0.111606602783E+03 energy without entropy= -0.111588034925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2131331E-03 (-0.1005056E-03)
number of electron 54.0000017 magnetization 1.7415473
augmentation part 2.3916360 magnetization 0.2050874
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7670
1.2716 0.5148 0.5148
free energy = -0.111606815917E+03 energy without entropy= -0.111585334689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3472054E-03 (-0.2553256E-04)
number of electron 54.0000018 magnetization 1.7413396
augmentation part 2.3887725 magnetization 0.1713110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
1.5943 1.0255 0.3896 0.3896
free energy = -0.111606468711E+03 energy without entropy= -0.111589163236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2384499E-03 (-0.5239400E-04)
number of electron 54.0000018 magnetization 1.7416800
augmentation part 2.3878478 magnetization 0.1591295
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
1.9818 1.9818 0.8290 0.3957 0.3957
free energy = -0.111606707161E+03 energy without entropy= -0.111590607903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1265200E-03 (-0.4781444E-04)
number of electron 54.0000018 magnetization 1.7412356
augmentation part 2.3901910 magnetization 0.1878509
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
2.1432 2.1432 1.0849 0.7544 0.3884 0.3884
free energy = -0.111606580641E+03 energy without entropy= -0.111586877687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1218636E-03 (-0.3829401E-04)
number of electron 54.0000018 magnetization 1.7412849
augmentation part 2.3890770 magnetization 0.1742034
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
2.0696 1.5459 1.5459 0.9261 0.6425 0.3879 0.3879
free energy = -0.111606702505E+03 energy without entropy= -0.111588656813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1563460E-03 (-0.3471947E-04)
number of electron 54.0000018 magnetization 1.7413540
augmentation part 2.3890301 magnetization 0.1732214
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
2.0271 2.0271 2.2997 0.9415 0.9415 0.3887 0.3887 0.6450
free energy = -0.111606858851E+03 energy without entropy= -0.111588954171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6117832E-04 (-0.5856365E-04)
number of electron 54.0000018 magnetization 1.7413446
augmentation part 2.3891049 magnetization 0.1739594
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 0.6962 0.6437
free energy = -0.111606797672E+03 energy without entropy= -0.111588798290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4185516E-04 (-0.2856545E-04)
number of electron 54.0000018 magnetization 1.7412569
augmentation part 2.3891802 magnetization 0.1749972
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
2.4697 2.4697 2.4144 1.1012 1.1012 0.3887 0.3887 0.7051 0.7051 0.6422
free energy = -0.111606839528E+03 energy without entropy= -0.111588695975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 12) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4477376E-04 (-0.1238404E-04)
number of electron 54.0000018 magnetization 1.7411828
augmentation part 2.3891216 magnetization 0.1742931
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
2.4838 2.4838 2.4433 1.2501 1.2501 0.3887 0.3887 0.8388 0.8388 0.6475
0.6475
free energy = -0.111606884301E+03 energy without entropy= -0.111588821126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 13) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1180725E-03 (-0.6214462E-06)
number of electron 54.0000018 magnetization 1.7410670
augmentation part 2.3891818 magnetization 0.1748793
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
2.4836 2.4836 2.4860 1.3920 1.3920 1.0328 1.0328 0.3887 0.3887 0.7475
0.6409 0.6124
free energy = -0.111607002374E+03 energy without entropy= -0.111588855288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1527576E-04 (-0.1076891E-06)
number of electron 54.0000018 magnetization 1.7409937
augmentation part 2.3891837 magnetization 0.1748147
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
2.4831 2.4831 2.5690 1.8842 1.3573 0.3887 0.3887 1.0111 0.9116 0.9116
0.7131 0.6094 0.6094
free energy = -0.111607017650E+03 energy without entropy= -0.111588862039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6939025E-05 (-0.2736100E-07)
number of electron 54.0000018 magnetization 1.7409937
augmentation part 2.3891837 magnetization 0.1748147
free energy = -0.111607024589E+03 energy without entropy= -0.111588911969E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -42.7555 8 -42.6617 9 -42.6364 10 -42.2376
11 -42.2751 12 -42.1972 13 -42.1700 14 -41.3879 15 -41.5317
16 -42.3349 17 -42.3031 18 -42.2962 19 -81.0283 20 -79.6927
21 -81.1032
E-fermi : -4.5667 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 -19.5540 1.00000
5 -17.4533 1.00000
6 -17.1243 1.00000
7 -15.6997 1.00000
8 -14.8700 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 -9.0622 1.00000
21 -8.1837 1.00000
22 -7.8817 1.00000
23 -7.7694 1.00000
24 -7.5093 1.00000
25 -7.2560 1.00000
26 -6.4580 1.00000
27 -5.3774 1.00000
28 -4.6667 0.87014
29 -2.1965 -0.00000
30 -0.7049 -0.00000
31 -0.5638 -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 -19.5093 1.00000
5 -17.4252 1.00000
6 -17.1039 1.00000
7 -15.3732 1.00000
8 -14.8049 1.00000
9 -13.2971 1.00000
10 -12.1528 1.00000
11 -12.0275 1.00000
12 -11.4392 1.00000
13 -11.3350 1.00000
14 -11.0552 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 -8.9153 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 0.3407 -0.00000
40 0.3855 -0.00000
41 0.4231 -0.00000
42 0.4299 -0.00000
43 0.4818 -0.00000
44 0.5001 -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 1074.18259 1767.84036 242.06646 233.88481 -402.84480 -290.21925
Hartree 1719.50016 2181.44942 1084.69836 127.10874 -312.36743 -216.91633
E(xc) -214.52228 -213.45550 -214.37288 0.76862 -0.13886 -0.15118
Local -3357.91827 -4491.78477 -1918.49343 -353.29624 711.11019 501.80282
n-local -85.35023 -84.75183 -95.01623 -1.50441 -3.06088 -2.50146
augment 12.96203 12.26747 16.43231 0.21907 0.57835 0.57043
Kinetic 847.53235 824.79712 880.87010 -7.51981 6.98257 7.25307
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6694925 -2.6935794 -2.8711661 -0.3392036 0.2591428 -0.1619068
in kB -0.3564167 -0.3596326 -0.3833431 -0.0452887 0.0345994 -0.0216169
external PRESSURE = -0.3664641 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.341E+00 -.159E+01 0.188E+01 0.309E-03 0.937E-04 -.841E-03
-.623E+02 0.391E+02 0.966E+02 0.619E+02 -.417E+02 -.960E+02 0.336E+00 0.268E+01 -.535E+00 0.864E-03 0.515E-03 -.117E-02
-.120E+03 -.136E+03 0.101E+02 0.121E+03 0.137E+03 -.103E+02 -.260E+00 -.826E+00 0.141E+00 0.114E-02 0.287E-03 -.951E-03
0.833E+02 0.157E+03 -.860E+02 -.882E+02 -.161E+03 0.890E+02 0.494E+01 0.413E+01 -.297E+01 0.566E-04 0.160E-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 -.731E-04 -.523E-03 0.568E-03
0.119E+03 -.166E+03 -.199E+01 -.123E+03 0.173E+03 0.166E+01 0.307E+01 -.636E+01 0.452E+00 -.801E-03 0.812E-03 -.610E-03
-.328E+01 0.146E+02 0.754E+02 0.239E+01 -.161E+02 -.811E+02 0.102E+01 0.152E+01 0.540E+01 0.165E-03 0.794E-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 -.981E-04 -.185E-03
-.304E+02 -.341E+02 -.547E+02 0.312E+02 0.355E+02 0.605E+02 -.831E+00 -.132E+01 -.559E+01 0.220E-03 0.838E-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 -.901E-04 -.261E-04
0.310E+02 -.130E+01 -.696E+02 -.329E+02 0.386E+01 0.741E+02 0.202E+01 -.250E+01 -.459E+01 -.826E-04 0.120E-04 0.845E-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 -.132E-03 0.698E-05 -.163E-03
-.596E+02 0.867E+01 0.672E+00 0.644E+02 -.102E+02 -.599E+00 -.487E+01 0.151E+01 -.825E-01 -.413E-04 -.356E-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 0.771E-05 -.657E-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 0.124E-04 -.733E-04 0.677E-04
0.786E+02 -.146E+02 0.423E+01 -.842E+02 0.142E+02 -.465E+01 0.566E+01 0.433E+00 0.354E+00 -.130E-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 -.185E-03 0.108E-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 0.878E-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 0.145E-03 0.141E-03 -.903E-03
0.133E+03 0.162E+03 -.176E+02 -.157E+03 -.197E+03 0.217E+02 0.237E+02 0.350E+02 -.417E+01 0.345E-03 -.153E-03 0.542E-03
0.143E+03 0.565E+02 -.525E+01 -.160E+03 -.855E+02 0.395E+01 0.166E+02 0.289E+02 0.131E+01 -.749E-03 0.715E-03 -.170E-02
-----------------------------------------------------------------------------------------------
-.201E+02 -.615E+02 -.139E+02 -.284E-13 -.142E-12 0.169E-13 0.201E+02 0.615E+02 0.139E+02 0.125E-02 0.209E-02 -.650E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.90096 10.11834 10.61094 -0.043488 -0.338484 0.297937
6.82510 10.97023 9.24481 -0.114617 0.123446 0.115528
7.44294 12.11529 9.56840 0.322635 0.027128 -0.063609
4.94480 7.70018 11.34047 0.043782 -0.037914 0.033509
24.52184 10.17584 9.69459 -0.064774 0.139368 -0.108892
3.75421 11.79730 10.43943 0.002218 0.293280 0.117590
6.63370 10.68399 8.21118 0.139303 -0.030220 -0.288138
7.87367 12.84074 8.86729 -0.111403 -0.218011 -0.150732
7.59130 12.36481 10.61832 -0.013988 0.128980 0.209084
5.39145 6.74593 11.64460 0.040749 -0.061068 -0.041273
4.56148 8.20738 12.24166 0.064761 0.055726 -0.047336
4.09697 7.51538 10.66427 0.032909 0.002167 -0.038846
25.59253 9.84640 9.71158 0.020770 -0.010195 -0.007142
24.38355 10.71904 8.72841 0.047525 -0.059171 0.075211
24.43143 10.88039 10.55150 0.024741 0.027305 0.044451
2.65996 11.71000 10.36783 0.060842 0.023876 -0.059731
4.00428 12.34970 11.36478 -0.070275 0.010962 -0.103640
4.14988 12.35984 9.57321 -0.126138 -0.021641 0.081615
5.96376 8.46679 10.66895 -0.039640 0.195432 -0.064818
23.75358 9.06416 9.82566 -0.025073 -0.100228 -0.006861
4.29613 10.48436 10.48309 -0.190840 -0.150735 0.006093
-----------------------------------------------------------------------------------
total drift: 0.006677 0.000756 -0.053431
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6070245886 eV
energy without entropy= -111.5889119687 energy(sigma->0) = -111.60098705
d Force = 0.4851287E-02[ 0.138E-02, 0.832E-02] d Energy = 0.4850473E-02 0.814E-06
d Force = 0.5629370E+00[ 0.612E+00, 0.514E+00] d Ewald = 0.5629546E+00-0.177E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1206973E-01 (-0.1701838E+00)
number of electron 54.0000016 magnetization 1.7424464
augmentation part 2.3864452 magnetization 0.1549189
free energy = -0.111619087380E+03 energy without entropy= -0.111603036178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2561859E-02 (-0.4272475E-02)
number of electron 54.0000015 magnetization 1.7407573
augmentation part 2.3909885 magnetization 0.2232517
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3510
0.3510
free energy = -0.111621649239E+03 energy without entropy= -0.111596644057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2251076E-03 (-0.2998983E-03)
number of electron 54.0000016 magnetization 1.7402152
augmentation part 2.3865326 magnetization 0.1779004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
1.0343 0.3927
free energy = -0.111621424131E+03 energy without entropy= -0.111603057174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3780428E-03 (-0.1063093E-03)
number of electron 54.0000016 magnetization 1.7422287
augmentation part 2.3834070 magnetization 0.1311371
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7706
1.2719 0.5199 0.5199
free energy = -0.111621802174E+03 energy without entropy= -0.111608914418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2241068E-03 (-0.1756851E-03)
number of electron 54.0000015 magnetization 1.7406598
augmentation part 2.3929358 magnetization 0.2453296
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9451
2.1189 0.8837 0.3889 0.3889
free energy = -0.111621578067E+03 energy without entropy= -0.111594793953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6885266E-03 (-0.9272930E-04)
number of electron 54.0000016 magnetization 1.7407750
augmentation part 2.3863464 magnetization 0.1678025
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
2.3000 0.8590 0.8590 0.3865 0.3865
free energy = -0.111620889541E+03 energy without entropy= -0.111603160423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1078054E-02 (-0.1166356E-04)
number of electron 54.0000016 magnetization 1.7407794
augmentation part 2.3867537 magnetization 0.1714923
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9491
2.3674 0.9591 0.9591 0.3853 0.3853 0.6382
free energy = -0.111621967595E+03 energy without entropy= -0.111603731806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2117020E-04 (-0.7765259E-06)
number of electron 54.0000016 magnetization 1.7406999
augmentation part 2.3870138 magnetization 0.1750741
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9309
2.3660 1.0060 1.0060 0.3852 0.3852 0.6839 0.6839
free energy = -0.111621988765E+03 energy without entropy= -0.111603299469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1190075E-04 (-0.7013588E-06)
number of electron 54.0000016 magnetization 1.7406867
augmentation part 2.3869539 magnetization 0.1747148
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
2.3626 0.9479 0.9479 0.3854 0.3854 0.6245 0.6245 0.5175
free energy = -0.111622000666E+03 energy without entropy= -0.111603376687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3999642E-05 (-0.1530847E-06)
number of electron 54.0000016 magnetization 1.7406867
augmentation part 2.3869539 magnetization 0.1747148
free energy = -0.111622004665E+03 energy without entropy= -0.111603381124E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.2339 3 -59.5052 4 -59.9887 5 -59.2597
6 -60.0645 7 -42.6895 8 -42.6980 9 -42.5520 10 -42.2790
11 -42.3214 12 -42.2260 13 -42.1334 14 -41.4377 15 -41.5481
16 -42.3421 17 -42.3776 18 -42.3348 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 -19.5065 1.00000
5 -17.4711 1.00000
6 -17.1601 1.00000
7 -15.7078 1.00000
8 -14.8268 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 -10.7194 1.00000
17 -10.4886 1.00000
18 -10.3553 1.00000
19 -9.5269 1.00000
20 -9.0596 1.00000
21 -8.2114 1.00000
22 -7.8973 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 0.3213 -0.00000
41 0.3270 -0.00000
42 0.3482 -0.00000
43 0.4022 -0.00000
44 0.4275 -0.00000
45 0.4640 -0.00000
46 0.5141 -0.00000
47 0.5419 -0.00000
48 0.5524 -0.00000
49 0.5626 -0.00000
50 0.5944 -0.00000
51 0.6237 -0.00000
52 0.6370 -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 -19.4624 1.00000
5 -17.4436 1.00000
6 -17.1400 1.00000
7 -15.3833 1.00000
8 -14.7605 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 -10.4319 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 -7.4350 1.00000
25 -7.1715 1.00000
26 -4.9775 1.00590
27 -4.4572 0.12405
28 -3.1130 -0.00000
29 -2.1331 -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 0.1680 -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 0.4219 -0.00000
43 0.4683 -0.00000
44 0.4785 -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 -4.635 -1.583 -1.356 -1.887 0.619 0.418 0.743
-4.635 2.618 1.117 0.827 1.301 -0.395 -0.203 -0.465
-1.583 1.117 5.214 -0.776 -0.334 -1.659 0.268 0.172
-1.356 0.827 -0.776 2.680 -0.462 0.267 -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 0.267 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 1070.33081 1767.81945 242.45722 233.16604 -401.85900 -291.58675
Hartree 1718.12720 2180.94325 1083.57547 126.43960 -311.51279 -217.56253
E(xc) -214.49596 -213.45280 -214.33508 0.76964 -0.13672 -0.15939
Local -3353.14379 -4491.33414 -1917.32535 -351.84126 709.09816 503.62339
n-local -85.44596 -84.39964 -95.05744 -1.48675 -3.07259 -2.44517
augment 12.97971 12.23982 16.42914 0.20991 0.58125 0.56452
Kinetic 847.71735 824.69825 880.30818 -7.61370 7.08956 7.38438
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9864965 -2.5416673 -3.0037090 -0.3565245 0.1878660 -0.1815493
in kB -0.3987414 -0.3393501 -0.4010395 -0.0476013 0.0250829 -0.0242395
external PRESSURE = -0.3797104 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.450E-03 -.730E-02 0.330E-02
-.608E+02 0.385E+02 0.958E+02 0.603E+02 -.410E+02 -.952E+02 0.493E+00 0.269E+01 -.662E+00 0.101E-02 -.295E-02 0.438E-03
-.120E+03 -.135E+03 0.983E+01 0.121E+03 0.136E+03 -.984E+01 -.351E+00 -.876E+00 0.300E+00 0.356E-02 -.597E-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 0.128E-02 -.707E-02 0.267E-02
-.541E+02 -.110E+03 0.147E+02 0.554E+02 0.114E+03 -.154E+02 -.123E+01 -.421E+01 0.651E+00 -.120E-02 0.153E-02 -.423E-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 0.356E-02 0.319E-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 0.302E-03 -.746E-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 0.819E-03 -.430E-04 -.697E-03
-.298E+02 -.342E+02 -.543E+02 0.306E+02 0.356E+02 0.598E+02 -.753E+00 -.131E+01 -.547E+01 0.421E-03 -.355E-04 0.784E-03
-.184E+02 0.745E+02 -.275E+02 0.209E+02 -.796E+02 0.291E+02 -.236E+01 0.501E+01 -.160E+01 -.871E-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 0.456E-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 0.528E-03 -.147E-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 0.251E-04 0.382E-03 -.182E-03
0.580E+01 -.376E+02 0.533E+02 -.647E+01 0.402E+02 -.580E+02 0.690E+00 -.256E+01 0.465E+01 -.225E-03 0.265E-03 -.109E-03
0.348E+01 -.467E+02 -.453E+02 -.392E+01 0.501E+02 0.495E+02 0.460E+00 -.333E+01 -.415E+01 0.110E-03 0.362E-03 -.463E-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 -.356E-03 0.618E-03 0.489E-03
0.384E+01 -.545E+02 -.577E+02 -.262E+01 0.574E+02 0.625E+02 -.123E+01 -.282E+01 -.475E+01 -.897E-03 0.323E-03 0.271E-03
0.459E+00 -.555E+02 0.513E+02 0.147E+01 0.584E+02 -.557E+02 -.200E+01 -.283E+01 0.443E+01 -.118E-02 0.594E-03 0.659E-03
-.179E+03 0.143E+03 0.438E+02 0.206E+03 -.156E+03 -.600E+02 -.278E+02 0.136E+02 0.162E+02 -.492E-03 -.337E-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 -.778E-03 0.121E-02 -.125E-02
0.144E+03 0.554E+02 -.616E+01 -.161E+03 -.840E+02 0.490E+01 0.168E+02 0.286E+02 0.128E+01 -.726E-02 -.556E-02 0.880E-02
-----------------------------------------------------------------------------------------------
-.203E+02 -.615E+02 -.141E+02 0.114E-12 -.284E-13 -.329E-13 0.203E+02 0.615E+02 0.140E+02 -.738E-02 -.224E-01 0.130E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.89630 10.11483 10.61713 -0.122315 -0.015545 0.191702
6.82030 10.97037 9.24867 -0.037278 0.200370 -0.000916
7.44770 12.11540 9.56535 0.173999 -0.176993 0.284893
4.94640 7.69717 11.33960 0.105939 0.029803 -0.064636
24.52056 10.17932 9.69321 0.017594 -0.097870 0.003503
3.75006 11.80728 10.44261 -0.015437 -0.097496 0.013623
6.64205 10.68352 8.20749 0.137645 -0.024133 -0.115718
7.88557 12.82479 8.86063 -0.044962 -0.092962 -0.231938
7.58682 12.37275 10.62282 -0.019596 0.089382 -0.050645
5.39774 6.74651 11.64049 0.070726 -0.111499 -0.029984
4.56681 8.20336 12.23946 0.024339 0.083037 0.019215
4.09919 7.51160 10.66382 0.024178 0.000925 -0.042930
25.59440 9.84647 9.71093 -0.082690 0.024537 -0.006667
24.38455 10.71747 8.72967 0.017136 0.011775 -0.022714
24.43104 10.87954 10.55218 0.015190 0.052871 0.046948
2.65726 11.71525 10.36834 0.033088 0.043138 -0.057319
3.99736 12.35237 11.36400 -0.008747 0.133813 0.059450
4.14617 12.35798 9.57400 -0.077166 0.053314 0.020525
5.96192 8.47271 10.66589 -0.082876 -0.097481 -0.018067
23.75262 9.06276 9.82499 0.036230 0.005302 -0.024523
4.28868 10.48463 10.48969 -0.164998 -0.014288 0.026196
-----------------------------------------------------------------------------------
total drift: 0.003071 -0.013323 -0.052044
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6220046653 eV
energy without entropy= -111.6033811241 energy(sigma->0) = -111.61579682
d Force = 0.1499401E-01[ 0.732E-02, 0.227E-01] d Energy = 0.1498008E-01 0.139E-04
d Force = 0.3481949E+01[ 0.349E+01, 0.347E+01] d Ewald = 0.3481975E+01-0.261E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014980 1 .order -0.014994 -0.022669 -0.007319
(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 = 0.501E-02
gamma = 0.38230
trial = 0.48096
opt step = 0.71030 (harmonic = 0.71030) maximal distance =0.01757498
next E = -111.623764 (d E = -0.01674)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1065334E-02 (-0.3875152E-01)
number of electron 54.0000011 magnetization 1.7414379
augmentation part 2.3855991 magnetization 0.1650093
free energy = -0.111623066000E+03 energy without entropy= -0.111605479194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5495118E-03 (-0.9782838E-03)
number of electron 54.0000010 magnetization 1.7406096
augmentation part 2.3878484 magnetization 0.1986775
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3476
0.3476
free energy = -0.111623615512E+03 energy without entropy= -0.111601527950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5436578E-04 (-0.7102053E-04)
number of electron 54.0000011 magnetization 1.7402717
augmentation part 2.3857440 magnetization 0.1773030
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
1.0363 0.3998
free energy = -0.111623561146E+03 energy without entropy= -0.111604678639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.8395713E-04 (-0.2627467E-04)
number of electron 54.0000011 magnetization 1.7412386
augmentation part 2.3840377 magnetization 0.1519517
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7605
1.2667 0.5073 0.5073
free energy = -0.111623645103E+03 energy without entropy= -0.111607712771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.8229557E-04 (-0.4215724E-04)
number of electron 54.0000010 magnetization 1.7404879
augmentation part 2.3886027 magnetization 0.2065335
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9455
2.1231 0.8783 0.3902 0.3902
free energy = -0.111623562807E+03 energy without entropy= -0.111600885611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8127052E-04 (-0.2092164E-04)
number of electron 54.0000011 magnetization 1.7404933
augmentation part 2.3856772 magnetization 0.1724519
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9690
2.3180 0.8736 0.8736 0.3898 0.3898
free energy = -0.111623481537E+03 energy without entropy= -0.111604922459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2494126E-03 (-0.2807170E-05)
number of electron 54.0000011 magnetization 1.7404838
augmentation part 2.3857757 magnetization 0.1730398
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9748
2.3940 1.0092 1.0092 0.3887 0.3887 0.6589
free energy = -0.111623730950E+03 energy without entropy= -0.111605082027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1757551E-04 (-0.4600433E-06)
number of electron 54.0000011 magnetization 1.7404343
augmentation part 2.3859577 magnetization 0.1754468
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9162
2.3628 0.9580 0.9580 0.3884 0.3884 0.6789 0.6789
free energy = -0.111623748525E+03 energy without entropy= -0.111604793115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8509130E-05 (-0.3997938E-06)
number of electron 54.0000011 magnetization 1.7404343
augmentation part 2.3859577 magnetization 0.1754468
free energy = -0.111623757034E+03 energy without entropy= -0.111604892975E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.2576
6 -60.0558 7 -42.6562 8 -42.7136 9 -42.5103 10 -42.3009
11 -42.3451 12 -42.2414 13 -42.1161 14 -41.4649 15 -41.5515
16 -42.3444 17 -42.4129 18 -42.3516 19 -81.0688 20 -79.6760
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 -19.4823 1.00000
5 -17.4805 1.00000
6 -17.1767 1.00000
7 -15.7114 1.00000
8 -14.8048 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 -10.3625 1.00000
19 -9.5176 1.00000
20 -9.0570 1.00000
21 -8.2250 1.00000
22 -7.9064 1.00000
23 -7.7780 1.00000
24 -7.4937 1.00000
25 -7.2623 1.00000
26 -6.4515 1.00000
27 -5.3833 1.00000
28 -4.6554 0.86992
29 -2.1779 -0.00000
30 -0.6960 -0.00000
31 -0.5762 -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 0.1348 -0.00000
38 0.1998 -0.00000
39 0.2621 -0.00000
40 0.3223 -0.00000
41 0.3280 -0.00000
42 0.3486 -0.00000
43 0.4018 -0.00000
44 0.4281 -0.00000
45 0.4618 -0.00000
46 0.5093 -0.00000
47 0.5420 -0.00000
48 0.5515 -0.00000
49 0.5598 -0.00000
50 0.5910 -0.00000
51 0.6179 -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 -25.8426 1.00000
2 -25.3218 1.00000
3 -23.5090 1.00000
4 -19.4385 1.00000
5 -17.4534 1.00000
6 -17.1568 1.00000
7 -15.3878 1.00000
8 -14.7380 1.00000
9 -13.2594 1.00000
10 -12.1415 1.00000
11 -11.9972 1.00000
12 -11.4306 1.00000
13 -11.3364 1.00000
14 -11.0960 1.00000
15 -10.8339 1.00000
16 -10.4021 1.00000
17 -10.2698 1.00000
18 -10.0600 1.00000
19 -9.0878 1.00000
20 -8.9069 1.00000
21 -8.0668 1.00000
22 -7.8045 1.00000
23 -7.6890 1.00000
24 -7.4306 1.00000
25 -7.1734 1.00000
26 -4.9777 1.00549
27 -4.4535 0.12459
28 -3.1100 -0.00000
29 -2.1259 -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 0.1994 -0.00000
38 0.2679 -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 0.5794 -0.00000
48 0.5835 -0.00000
49 0.5950 -0.00000
50 0.6289 -0.00000
51 0.6423 -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
9.297 -4.652 -1.644 -1.353 -1.865 0.643 0.417 0.734
-4.652 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 1068.52439 1767.77300 242.64088 232.79437 -401.35888 -292.24261
Hartree 1717.46448 2180.68431 1083.03326 126.11105 -311.09341 -217.88251
E(xc) -214.48321 -213.45134 -214.31680 0.76998 -0.13505 -0.16424
Local -3350.87992 -4491.06857 -1916.75708 -351.11331 708.09194 504.52477
n-local -85.49143 -84.23333 -95.08010 -1.48093 -3.08097 -2.41161
augment 12.98742 12.22701 16.42793 0.20548 0.58523 0.55765
Kinetic 847.79601 824.65658 880.04161 -7.65609 7.16257 7.42307
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1381180 -2.4681854 -3.0661540 -0.3694514 0.1714436 -0.1954791
in kB -0.4189851 -0.3295392 -0.4093769 -0.0493272 0.0228902 -0.0260993
external PRESSURE = -0.3859671 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.492E+02 0.656E+02 0.276E+00 -.828E+00 0.176E+01 0.851E-04 -.522E-02 0.262E-02
-.601E+02 0.381E+02 0.954E+02 0.596E+02 -.406E+02 -.948E+02 0.568E+00 0.269E+01 -.722E+00 0.437E-03 -.251E-02 0.745E-03
-.120E+03 -.135E+03 0.968E+01 0.121E+03 0.136E+03 -.960E+01 -.395E+00 -.898E+00 0.373E+00 0.201E-02 -.847E-03 -.157E-02
0.819E+02 0.157E+03 -.851E+02 -.868E+02 -.162E+03 0.880E+02 0.497E+01 0.423E+01 -.305E+01 0.762E-03 -.546E-02 0.226E-02
-.538E+02 -.110E+03 0.146E+02 0.551E+02 0.114E+03 -.152E+02 -.119E+01 -.425E+01 0.672E+00 -.103E-02 0.224E-02 0.144E-02
0.117E+03 -.165E+03 -.164E+01 -.120E+03 0.171E+03 0.120E+01 0.291E+01 -.654E+01 0.395E+00 -.240E-02 0.171E-02 0.241E-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 0.188E-03 -.616E-03 -.446E-03
-.378E+02 -.506E+02 0.398E+02 0.401E+02 0.543E+02 -.438E+02 -.237E+01 -.376E+01 0.372E+01 0.529E-03 -.567E-04 -.464E-03
-.295E+02 -.343E+02 -.541E+02 0.302E+02 0.357E+02 0.594E+02 -.717E+00 -.131E+01 -.542E+01 0.194E-03 -.131E-03 0.593E-03
-.186E+02 0.745E+02 -.274E+02 0.211E+02 -.797E+02 0.290E+02 -.238E+01 0.502E+01 -.160E+01 -.228E-04 -.548E-03 0.264E-03
0.308E+02 -.119E+01 -.698E+02 -.328E+02 0.382E+01 0.745E+02 0.202E+01 -.253E+01 -.466E+01 0.323E-03 -.122E-02 0.335E-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 0.377E-03 -.115E-02 0.540E-03
-.592E+02 0.874E+01 0.633E+00 0.639E+02 -.102E+02 -.556E+00 -.479E+01 0.150E+01 -.864E-01 0.645E-04 0.380E-03 -.163E-03
0.577E+01 -.376E+02 0.534E+02 -.646E+01 0.402E+02 -.582E+02 0.689E+00 -.257E+01 0.469E+01 0.100E-03 0.361E-03 0.385E-04
0.347E+01 -.467E+02 -.454E+02 -.392E+01 0.500E+02 0.496E+02 0.459E+00 -.333E+01 -.416E+01 -.204E-03 0.359E-03 -.943E-05
0.786E+02 -.144E+02 0.449E+01 -.843E+02 0.139E+02 -.493E+01 0.567E+01 0.485E+00 0.379E+00 -.220E-03 0.350E-03 0.402E-03
0.382E+01 -.545E+02 -.578E+02 -.255E+01 0.575E+02 0.628E+02 -.124E+01 -.284E+01 -.480E+01 -.608E-03 0.127E-03 0.257E-03
0.360E+00 -.553E+02 0.515E+02 0.161E+01 0.582E+02 -.560E+02 -.202E+01 -.281E+01 0.447E+01 -.799E-03 0.303E-03 0.531E-03
-.178E+03 0.143E+03 0.441E+02 0.206E+03 -.157E+03 -.603E+02 -.277E+02 0.136E+02 0.162E+02 -.458E-03 -.370E-02 0.217E-02
0.132E+03 0.161E+03 -.175E+02 -.155E+03 -.196E+03 0.216E+02 0.234E+02 0.348E+02 -.418E+01 -.500E-03 0.141E-02 -.356E-03
0.144E+03 0.549E+02 -.659E+01 -.161E+03 -.833E+02 0.535E+01 0.169E+02 0.284E+02 0.127E+01 -.432E-02 -.410E-02 0.611E-02
-----------------------------------------------------------------------------------------------
-.204E+02 -.615E+02 -.141E+02 -.114E-12 0.284E-13 0.400E-13 0.204E+02 0.615E+02 0.141E+02 -.549E-02 -.183E-01 0.177E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.89408 10.11315 10.62008 -0.160413 0.147736 0.141339
6.81801 10.97044 9.25050 0.002633 0.237636 -0.057464
7.44997 12.11545 9.56389 0.100542 -0.271807 0.447065
4.94716 7.69573 11.33918 0.137395 0.060343 -0.113187
24.51996 10.18098 9.69255 0.056598 -0.209065 0.060397
3.74808 11.81204 10.44413 -0.026258 -0.280369 -0.040182
6.64603 10.68330 8.20574 0.135190 -0.021768 -0.033356
7.89124 12.81718 8.85745 -0.013002 -0.035503 -0.270429
7.58469 12.37654 10.62497 -0.020289 0.069972 -0.171428
5.40074 6.74679 11.63853 0.084947 -0.135785 -0.024410
4.56936 8.20144 12.23841 0.004967 0.095696 0.051586
4.10025 7.50979 10.66360 0.019877 -0.000138 -0.044468
25.59529 9.84651 9.71062 -0.131375 0.040489 -0.007057
24.38503 10.71672 8.73028 0.002734 0.044820 -0.070586
24.43085 10.87914 10.55251 0.010448 0.065699 0.048293
2.65598 11.71775 10.36859 0.020276 0.051998 -0.055711
3.99406 12.35364 11.36362 0.021250 0.193306 0.140452
4.14441 12.35710 9.57438 -0.053965 0.088204 -0.008213
5.96105 8.47554 10.66443 -0.104170 -0.243471 0.003566
23.75216 9.06209 9.82467 0.065073 0.054858 -0.033989
4.28513 10.48475 10.49283 -0.152460 0.047150 0.037783
-----------------------------------------------------------------------------------
total drift: 0.004541 -0.011620 -0.057249
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6237570342 eV
energy without entropy= -111.6048929746 energy(sigma->0) = -111.61746901
d Force = 0.1743596E-02[-0.293E-05, 0.349E-02] d Energy = 0.1752369E-02-0.877E-05
d Force = 0.1669170E+01[ 0.167E+01, 0.167E+01] d Ewald = 0.1669172E+01-0.275E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1040240E-01 (-0.1180479E+00)
number of electron 53.9999994 magnetization 1.7420046
augmentation part 2.3842618 magnetization 0.1547618
free energy = -0.111634150921E+03 energy without entropy= -0.111618046065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1124729E-02 (-0.2518070E-02)
number of electron 53.9999994 magnetization 1.7411790
augmentation part 2.3886589 magnetization 0.1941577
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4442
0.4442
free energy = -0.111635275650E+03 energy without entropy= -0.111613479951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2673591E-03 (-0.1659253E-03)
number of electron 53.9999994 magnetization 1.7409848
augmentation part 2.3860574 magnetization 0.1760238
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8116
1.1202 0.5030
free energy = -0.111635543009E+03 energy without entropy= -0.111616986613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3770836E-03 (-0.4091157E-04)
number of electron 53.9999995 magnetization 1.7423142
augmentation part 2.3825838 magnetization 0.1342693
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7541
1.2936 0.4843 0.4843
free energy = -0.111635920093E+03 energy without entropy= -0.111622345142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5755105E-03 (-0.6158413E-04)
number of electron 53.9999994 magnetization 1.7421230
augmentation part 2.3879461 magnetization 0.1978967
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9733
2.2128 0.8923 0.3941 0.3941
free energy = -0.111635344582E+03 energy without entropy= -0.111613700030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3998062E-03 (-0.2380638E-04)
number of electron 53.9999994 magnetization 1.7421251
augmentation part 2.3862858 magnetization 0.1796099
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9526
2.3183 0.8836 0.7664 0.3972 0.3972
free energy = -0.111635744389E+03 energy without entropy= -0.111616455030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1458600E-03 (-0.4878175E-05)
number of electron 53.9999994 magnetization 1.7422064
augmentation part 2.3857035 magnetization 0.1721440
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9160
2.3388 0.8834 0.8834 0.3958 0.3958 0.5987
free energy = -0.111635890249E+03 energy without entropy= -0.111617531240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5334800E-04 (-0.4189822E-06)
number of electron 53.9999994 magnetization 1.7422396
augmentation part 2.3858169 magnetization 0.1736661
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
2.3366 0.3948 0.3948 0.7920 0.7920 0.6537 0.6537
free energy = -0.111635943597E+03 energy without entropy= -0.111617393587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1590165E-04 (-0.1725064E-06)
number of electron 53.9999994 magnetization 1.7423375
augmentation part 2.3858038 magnetization 0.1737267
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0245
2.3075 1.3129 1.3129 0.9226 0.9226 0.3954 0.3954 0.6267
free energy = -0.111635959498E+03 energy without entropy= -0.111617418796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3500857E-04 (-0.3744258E-06)
number of electron 53.9999994 magnetization 1.7425907
augmentation part 2.3857870 magnetization 0.1737261
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
2.2917 2.2917 2.3334 0.3954 0.3954 0.9703 0.9703 0.7324 0.6214
free energy = -0.111635994507E+03 energy without entropy= -0.111617480219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 11) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5409798E-04 (-0.7847091E-06)
number of electron 53.9999994 magnetization 1.7425733
augmentation part 2.3858425 magnetization 0.1742571
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
2.3878 2.0020 2.0020 0.3954 0.3954 0.9534 0.9534 0.8341 0.8341 0.6211
free energy = -0.111636048605E+03 energy without entropy= -0.111617463054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3245761E-05 (-0.3913383E-06)
number of electron 53.9999994 magnetization 1.7425733
augmentation part 2.3858425 magnetization 0.1742571
free energy = -0.111636051851E+03 energy without entropy= -0.111617509086E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -60.0000 5 -59.2693
6 -60.0460 7 -42.6100 8 -42.6430 9 -42.5295 10 -42.2883
11 -42.3350 12 -42.2336 13 -42.1358 14 -41.4757 15 -41.5446
16 -42.3496 17 -42.4035 18 -42.3484 19 -81.0803 20 -79.6933
21 -81.0249
E-fermi : -4.5673 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 -25.9393 1.00000
2 -25.4200 1.00000
3 -24.4275 1.00000
4 -19.4675 1.00000
5 -17.4735 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 -11.1404 1.00000
15 -10.8477 1.00000
16 -10.7194 1.00000
17 -10.4487 1.00000
18 -10.3712 1.00000
19 -9.5342 1.00000
20 -9.0442 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 -2.1447 -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 0.1336 -0.00000
37 0.1609 -0.00000
38 0.2219 -0.00000
39 0.2852 -0.00000
40 0.3529 -0.00000
41 0.3671 -0.00000
42 0.3850 -0.00000
43 0.4402 -0.00000
44 0.4621 -0.00000
45 0.4896 -0.00000
46 0.5366 -0.00000
47 0.5741 -0.00000
48 0.5876 -0.00000
49 0.6052 -0.00000
50 0.6254 -0.00000
51 0.6537 -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 -17.4461 1.00000
6 -17.1498 1.00000
7 -15.3959 1.00000
8 -14.6876 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 -11.1027 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 -8.8910 1.00000
21 -8.0591 1.00000
22 -7.7954 1.00000
23 -7.6762 1.00000
24 -7.4228 1.00000
25 -7.1642 1.00000
26 -4.9900 1.00545
27 -4.4648 0.12294
28 -3.1262 -0.00000
29 -2.0921 -0.00000
30 -0.6082 -0.00000
31 -0.4740 -0.00000
32 -0.2751 -0.00000
33 -0.1826 -0.00000
34 -0.0759 -0.00000
35 0.0369 -0.00000
36 0.1393 -0.00000
37 0.1857 -0.00000
38 0.2558 -0.00000
39 0.2987 -0.00000
40 0.3333 -0.00000
41 0.3767 -0.00000
42 0.3975 -0.00000
43 0.4491 -0.00000
44 0.4591 -0.00000
45 0.4960 -0.00000
46 0.5215 -0.00000
47 0.5562 -0.00000
48 0.5644 -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 2.615 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 1067.99145 1767.12469 242.25271 232.70836 -398.49252 -292.10508
Hartree 1717.11428 2180.11565 1082.48696 125.62446 -309.55763 -217.77310
E(xc) -214.46087 -213.43668 -214.28917 0.77380 -0.13200 -0.17360
Local -3350.01120 -4489.82966 -1915.80333 -350.43393 703.79057 504.29681
n-local -85.59539 -84.16001 -95.04191 -1.52719 -3.04274 -2.30550
augment 12.99643 12.21263 16.42725 0.20592 0.58611 0.54167
Kinetic 847.95046 824.63207 879.57494 -7.59725 7.04334 7.36316
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0707064 -2.3971603 -3.4484066 -0.2458329 0.1951396 -0.1556387
in kB -0.4099847 -0.3200563 -0.4604132 -0.0328223 0.0260540 -0.0207801
external PRESSURE = -0.3968181 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.677E+00 0.163E+01 0.318E-03 -.255E-03 0.147E-02
-.580E+02 0.379E+02 0.955E+02 0.573E+02 -.404E+02 -.949E+02 0.669E+00 0.254E+01 -.706E+00 0.156E-03 -.146E-02 0.130E-02
-.122E+03 -.135E+03 0.895E+01 0.122E+03 0.135E+03 -.896E+01 -.449E+00 -.793E+00 0.213E+00 0.188E-03 -.166E-02 0.115E-02
0.819E+02 0.158E+03 -.854E+02 -.868E+02 -.163E+03 0.884E+02 0.496E+01 0.425E+01 -.305E+01 0.799E-03 -.140E-02 0.947E-03
-.538E+02 -.110E+03 0.144E+02 0.550E+02 0.114E+03 -.150E+02 -.120E+01 -.424E+01 0.677E+00 0.304E-03 0.141E-02 0.163E-02
0.116E+03 -.165E+03 -.145E+01 -.119E+03 0.171E+03 0.101E+01 0.289E+01 -.654E+01 0.420E+00 0.662E-03 -.140E-02 0.103E-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 0.151E-03 -.282E-03 0.125E-03
-.379E+02 -.498E+02 0.402E+02 0.401E+02 0.533E+02 -.441E+02 -.233E+01 -.363E+01 0.374E+01 0.182E-03 -.216E-03 -.688E-05
-.291E+02 -.348E+02 -.541E+02 0.298E+02 0.363E+02 0.594E+02 -.673E+00 -.138E+01 -.544E+01 -.489E-04 -.372E-03 0.468E-03
-.188E+02 0.745E+02 -.273E+02 0.212E+02 -.796E+02 0.289E+02 -.239E+01 0.500E+01 -.159E+01 0.280E-03 -.165E-03 0.985E-04
0.307E+02 -.106E+01 -.699E+02 -.327E+02 0.366E+01 0.746E+02 0.201E+01 -.253E+01 -.465E+01 0.353E-03 -.126E-03 0.173E-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 0.267E-03 -.267E-03 0.933E-04
-.593E+02 0.870E+01 0.647E+00 0.640E+02 -.102E+02 -.570E+00 -.481E+01 0.150E+01 -.836E-01 0.804E-04 0.142E-03 -.491E-04
0.573E+01 -.376E+02 0.534E+02 -.642E+01 0.402E+02 -.582E+02 0.684E+00 -.257E+01 0.469E+01 0.132E-03 0.193E-03 -.676E-04
0.347E+01 -.466E+02 -.453E+02 -.392E+01 0.499E+02 0.495E+02 0.456E+00 -.331E+01 -.414E+01 -.735E-04 0.136E-03 0.125E-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 0.159E-03 -.151E-04 0.148E-03
0.382E+01 -.545E+02 -.577E+02 -.256E+01 0.576E+02 0.626E+02 -.123E+01 -.284E+01 -.479E+01 0.113E-03 -.176E-03 0.161E-03
0.266E+00 -.552E+02 0.517E+02 0.172E+01 0.581E+02 -.562E+02 -.202E+01 -.280E+01 0.448E+01 -.653E-04 -.176E-03 0.321E-03
-.178E+03 0.142E+03 0.454E+02 0.206E+03 -.156E+03 -.620E+02 -.277E+02 0.134E+02 0.165E+02 0.967E-03 -.769E-03 0.138E-02
0.132E+03 0.161E+03 -.174E+02 -.155E+03 -.196E+03 0.215E+02 0.234E+02 0.348E+02 -.415E+01 0.144E-03 0.295E-03 0.180E-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 0.479E-03 -.548E-03 0.265E-02
-----------------------------------------------------------------------------------------------
-.204E+02 -.616E+02 -.142E+02 0.114E-12 0.284E-13 -.115E-13 0.204E+02 0.616E+02 0.141E+02 0.555E-02 -.711E-02 0.133E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.88806 10.11284 10.62695 -0.164107 0.254505 0.012569
6.81445 10.97429 9.25249 -0.064677 0.042729 -0.079026
7.45513 12.11126 9.56863 0.142087 -0.075307 0.207394
4.95052 7.69443 11.33675 0.082136 0.000319 -0.055377
24.51989 10.18031 9.69246 0.038840 -0.153621 0.091194
3.74455 11.81511 10.44589 0.001477 -0.288948 -0.015934
6.65441 10.68261 8.20245 0.134900 0.012995 0.113437
7.89997 12.80465 8.84820 -0.050134 -0.117228 -0.110902
7.58101 12.38361 10.62566 0.007214 0.071605 -0.118749
5.40679 6.74508 11.63507 0.065709 -0.106414 -0.029813
4.57344 8.19992 12.23757 0.004037 0.068266 0.034835
4.10223 7.50695 10.66257 0.023589 -0.003420 -0.030606
25.59462 9.84720 9.71002 -0.105877 0.027478 -0.003343
24.38582 10.71625 8.73011 -0.000628 0.046052 -0.069472
24.43072 10.87954 10.55379 0.013415 0.035344 0.011001
2.65427 11.72251 10.36810 -0.040060 0.049735 -0.051624
3.98921 12.35868 11.36525 0.023998 0.183594 0.121372
4.14078 12.35710 9.57485 -0.030761 0.093172 -0.015440
5.95803 8.47615 10.66219 -0.047094 -0.220212 -0.030947
23.75246 9.06190 9.82362 0.058425 0.040547 -0.031259
4.27714 10.48570 10.49838 -0.092490 0.038807 0.050691
-----------------------------------------------------------------------------------
total drift: -0.000030 -0.007387 -0.056333
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6360518505 eV
energy without entropy= -111.6175090855 energy(sigma->0) = -111.62987093
d Force = 0.1226858E-01[ 0.943E-02, 0.151E-01] d Energy = 0.1229482E-01-0.262E-04
d Force = 0.1569338E+01[ 0.160E+01, 0.154E+01] d Ewald = 0.1569357E+01-0.186E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012295 1 .order -0.012269 -0.015108 -0.009429
(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 =-0.128E-04
gamma = 1.10605
trial = 0.32624
opt step = 0.86797 (harmonic = 0.86797) maximal distance =0.02320931
next E = -111.643855 (d E = -0.02010)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2631651E-02 (-0.3254427E+00)
number of electron 53.9999966 magnetization 1.7451662
augmentation part 2.3828926 magnetization 0.1419376
free energy = -0.111638680256E+03 energy without entropy= -0.111624673897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3465988E-02 (-0.6897404E-02)
number of electron 53.9999965 magnetization 1.7439902
augmentation part 2.3899558 magnetization 0.2018310
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4651
0.4651
free energy = -0.111642146243E+03 energy without entropy= -0.111619448756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5423589E-03 (-0.4259781E-03)
number of electron 53.9999965 magnetization 1.7438301
augmentation part 2.3859609 magnetization 0.1759258
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8303
1.1384 0.5221
free energy = -0.111642688602E+03 energy without entropy= -0.111624709143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.8267467E-03 (-0.1101276E-03)
number of electron 53.9999966 magnetization 1.7459369
augmentation part 2.3804367 magnetization 0.1106741
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7619
1.3000 0.4929 0.4929
free energy = -0.111643515349E+03 energy without entropy= -0.111633569548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1298186E-02 (-0.1496042E-03)
number of electron 53.9999965 magnetization 1.7458610
augmentation part 2.3885020 magnetization 0.2065965
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9709
2.1900 0.8919 0.4010 0.4010
free energy = -0.111642217163E+03 energy without entropy= -0.111619824819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8946717E-03 (-0.6140592E-04)
number of electron 53.9999965 magnetization 1.7459462
augmentation part 2.3862380 magnetization 0.1819828
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9552
2.2871 0.8884 0.7921 0.4042 0.4042
free energy = -0.111643111834E+03 energy without entropy= -0.111623945041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2652673E-03 (-0.1289141E-04)
number of electron 53.9999966 magnetization 1.7462558
augmentation part 2.3852883 magnetization 0.1698511
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9987
2.3331 1.1013 1.1013 0.4023 0.4023 0.6520
free energy = -0.111643377101E+03 energy without entropy= -0.111625750724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1525707E-03 (-0.1609667E-05)
number of electron 53.9999965 magnetization 1.7467552
augmentation part 2.3855950 magnetization 0.1744855
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1396
2.5047 1.9585 1.2185 0.4012 0.4012 0.8503 0.6425
free energy = -0.111643529672E+03 energy without entropy= -0.111625372762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1432165E-03 (-0.3278065E-05)
number of electron 53.9999966 magnetization 1.7467258
augmentation part 2.3854323 magnetization 0.1735228
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0255
2.3861 1.3267 1.3267 0.4013 0.4013 0.8677 0.8677 0.6262
free energy = -0.111643672889E+03 energy without entropy= -0.111625675096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1946170E-05 (-0.2413146E-05)
number of electron 53.9999966 magnetization 1.7467258
augmentation part 2.3854323 magnetization 0.1735228
free energy = -0.111643674835E+03 energy without entropy= -0.111625683274E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.2030 3 -59.4467 4 -59.9993 5 -59.2897
6 -60.0319 7 -42.5356 8 -42.5294 9 -42.5619 10 -42.2641
11 -42.3164 12 -42.2183 13 -42.1703 14 -41.4976 15 -41.5301
16 -42.3609 17 -42.3896 18 -42.3457 19 -81.0978 20 -79.7231
21 -81.0071
E-fermi : -4.5882 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 -24.4652 1.00000
4 -19.4449 1.00000
5 -17.4620 1.00000
6 -17.1583 1.00000
7 -15.7374 1.00000
8 -14.6763 1.00000
9 -13.3660 1.00000
10 -12.1924 1.00000
11 -12.0155 1.00000
12 -11.4483 1.00000
13 -11.3684 1.00000
14 -11.1502 1.00000
15 -10.8455 1.00000
16 -10.7436 1.00000
17 -10.4294 1.00000
18 -10.3862 1.00000
19 -9.5629 1.00000
20 -9.0228 1.00000
21 -8.1972 1.00000
22 -7.8934 1.00000
23 -7.7472 1.00000
24 -7.4738 1.00000
25 -7.2386 1.00000
26 -6.4899 1.00000
27 -5.4188 1.00000
28 -4.6898 0.87446
29 -2.0943 -0.00000
30 -0.6625 -0.00000
31 -0.5592 -0.00000
32 -0.3495 -0.00000
33 -0.2324 -0.00000
34 -0.1312 -0.00000
35 -0.0676 -0.00000
36 0.1570 -0.00000
37 0.1796 -0.00000
38 0.2432 -0.00000
39 0.3038 -0.00000
40 0.3673 -0.00000
41 0.3847 -0.00000
42 0.4029 -0.00000
43 0.4647 -0.00000
44 0.4844 -0.00000
45 0.5018 -0.00000
46 0.5586 -0.00000
47 0.5872 -0.00000
48 0.6100 -0.00000
49 0.6273 -0.00000
50 0.6495 -0.00000
51 0.6773 -0.00000
52 0.6853 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8665 1.00000
2 -25.3389 1.00000
3 -23.5646 1.00000
4 -19.4017 1.00000
5 -17.4343 1.00000
6 -17.1379 1.00000
7 -15.4104 1.00000
8 -14.6067 1.00000
9 -13.2546 1.00000
10 -12.1415 1.00000
11 -11.9445 1.00000
12 -11.4011 1.00000
13 -11.3319 1.00000
14 -11.1124 1.00000
15 -10.8301 1.00000
16 -10.3734 1.00000
17 -10.2925 1.00000
18 -10.0886 1.00000
19 -9.1305 1.00000
20 -8.8645 1.00000
21 -8.0448 1.00000
22 -7.7819 1.00000
23 -7.6559 1.00000
24 -7.4105 1.00000
25 -7.1495 1.00000
26 -5.0115 1.00539
27 -4.4846 0.12015
28 -3.1543 -0.00000
29 -2.0403 -0.00000
30 -0.6022 -0.00000
31 -0.4672 -0.00000
32 -0.2768 -0.00000
33 -0.1857 -0.00000
34 -0.0780 -0.00000
35 0.0375 -0.00000
36 0.1279 -0.00000
37 0.1752 -0.00000
38 0.2416 -0.00000
39 0.2930 -0.00000
40 0.3222 -0.00000
41 0.3653 -0.00000
42 0.3880 -0.00000
43 0.4418 -0.00000
44 0.4495 -0.00000
45 0.4821 -0.00000
46 0.5018 -0.00000
47 0.5408 -0.00000
48 0.5498 -0.00000
49 0.5567 -0.00000
50 0.5991 -0.00000
51 0.6096 -0.00000
52 0.6536 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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
9.166 -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 5.277 -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 1067.15894 1765.94229 241.53196 232.45933 -393.72419 -291.85422
Hartree 1716.51194 2179.08438 1081.56165 124.77567 -306.97699 -217.60939
E(xc) -214.41876 -213.40716 -214.23860 0.77976 -0.12618 -0.18993
Local -3348.58239 -4487.58034 -1914.15570 -349.16388 696.57826 503.95013
n-local -85.75257 -84.01964 -94.96976 -1.60360 -2.98517 -2.12650
augment 13.01018 12.18807 16.42679 0.20690 0.59114 0.50874
Kinetic 848.16740 824.56914 878.78709 -7.48394 6.87782 7.22222
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9611038 -2.2791157 -4.1124152 -0.0297495 0.2347056 -0.0989470
in kB -0.3953511 -0.3042956 -0.5490682 -0.0039720 0.0313367 -0.0132109
external PRESSURE = -0.4162383 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.329E-02 -.237E-02 0.300E-02
-.546E+02 0.375E+02 0.957E+02 0.536E+02 -.400E+02 -.951E+02 0.839E+00 0.230E+01 -.689E+00 0.173E-02 -.121E-02 0.303E-02
-.124E+03 -.134E+03 0.776E+01 0.125E+03 0.135E+03 -.790E+01 -.533E+00 -.614E+00 -.538E-01 0.946E-04 -.374E-02 0.213E-02
0.819E+02 0.160E+03 -.859E+02 -.868E+02 -.164E+03 0.889E+02 0.492E+01 0.427E+01 -.304E+01 0.531E-02 0.105E-02 -.656E-03
-.537E+02 -.110E+03 0.141E+02 0.550E+02 0.114E+03 -.146E+02 -.122E+01 -.423E+01 0.680E+00 0.934E-03 0.361E-02 0.497E-02
0.115E+03 -.165E+03 -.113E+01 -.118E+03 0.172E+03 0.692E+00 0.285E+01 -.653E+01 0.464E+00 0.147E-02 0.618E-03 0.156E-02
-.540E+01 0.147E+02 0.742E+02 0.484E+01 -.161E+02 -.790E+02 0.689E+00 0.147E+01 0.516E+01 0.515E-03 -.361E-03 0.513E-03
-.380E+02 -.486E+02 0.408E+02 0.401E+02 0.518E+02 -.444E+02 -.227E+01 -.343E+01 0.375E+01 0.211E-04 -.100E-02 0.490E-03
-.284E+02 -.356E+02 -.540E+02 0.290E+02 0.372E+02 0.594E+02 -.597E+00 -.150E+01 -.547E+01 -.227E-03 -.973E-03 0.423E-03
-.191E+02 0.744E+02 -.271E+02 0.215E+02 -.795E+02 0.287E+02 -.239E+01 0.497E+01 -.157E+01 0.835E-03 0.336E-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 0.120E-02 0.386E-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 0.108E-03
-.593E+02 0.862E+01 0.670E+00 0.641E+02 -.101E+02 -.592E+00 -.483E+01 0.149E+01 -.792E-01 0.265E-03 0.283E-03 -.321E-04
0.567E+01 -.377E+02 0.534E+02 -.635E+01 0.403E+02 -.582E+02 0.675E+00 -.257E+01 0.469E+01 0.353E-03 0.428E-03 -.760E-04
0.349E+01 -.465E+02 -.452E+02 -.392E+01 0.497E+02 0.493E+02 0.452E+00 -.329E+01 -.411E+01 -.197E-03 0.258E-03 0.408E-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 -.468E-03 0.226E-03 0.125E-03
0.382E+01 -.546E+02 -.575E+02 -.258E+01 0.576E+02 0.623E+02 -.121E+01 -.285E+01 -.478E+01 0.610E-03 0.284E-03 0.894E-03
0.110E+00 -.549E+02 0.519E+02 0.191E+01 0.578E+02 -.564E+02 -.202E+01 -.279E+01 0.451E+01 0.267E-03 0.193E-03 0.655E-04
-.179E+03 0.141E+03 0.477E+02 0.206E+03 -.154E+03 -.648E+02 -.278E+02 0.131E+02 0.171E+02 0.439E-02 -.146E-02 0.341E-02
0.132E+03 0.161E+03 -.172E+02 -.156E+03 -.196E+03 0.213E+02 0.235E+02 0.349E+02 -.411E+01 -.481E-03 -.129E-03 0.941E-03
0.145E+03 0.555E+02 -.857E+01 -.162E+03 -.839E+02 0.747E+01 0.172E+02 0.284E+02 0.117E+01 0.707E-02 -.316E-02 0.310E-02
-----------------------------------------------------------------------------------------------
-.206E+02 -.616E+02 -.143E+02 -.853E-13 -.142E-13 0.977E-14 0.205E+02 0.617E+02 0.142E+02 0.281E-01 -.718E-02 0.241E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.87807 10.11232 10.63835 -0.172400 0.418122 -0.184131
6.80854 10.98069 9.25579 -0.167368 -0.269197 -0.126998
7.46369 12.10430 9.57651 0.218960 0.238941 -0.187880
4.95611 7.69226 11.33271 -0.017426 -0.100337 0.043334
24.51978 10.17918 9.69232 0.009412 -0.062471 0.143227
3.73869 11.82022 10.44882 0.048056 -0.304177 0.027175
6.66834 10.68146 8.19698 0.127622 0.071883 0.357893
7.91445 12.78385 8.83283 -0.113456 -0.244698 0.160123
7.57490 12.39534 10.62679 0.050938 0.074481 -0.041745
5.41685 6.74226 11.62931 0.033997 -0.058248 -0.039169
4.58021 8.19741 12.23617 0.001740 0.022812 0.007320
4.10552 7.50224 10.66085 0.029702 -0.009228 -0.008069
25.59351 9.84835 9.70902 -0.063737 0.005534 0.000696
24.38714 10.71546 8.72984 -0.005899 0.046809 -0.069024
24.43051 10.88020 10.55591 0.017821 -0.013264 -0.051411
2.65144 11.73040 10.36728 -0.140366 0.045752 -0.045776
3.98115 12.36705 11.36794 0.028227 0.166979 0.089053
4.13475 12.35710 9.57562 0.007469 0.100644 -0.027288
5.95302 8.47717 10.65847 0.053515 -0.176511 -0.091567
23.75296 9.06159 9.82189 0.046928 0.016239 -0.028943
4.26388 10.48726 10.50758 0.006265 0.029932 0.073179
-----------------------------------------------------------------------------------
total drift: -0.002197 -0.000294 -0.043956
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6436748349 eV
energy without entropy= -111.6256832739 energy(sigma->0) = -111.63767765
d Force = 0.7811513E-02[-0.350E-04, 0.157E-01] d Energy = 0.7622984E-02 0.189E-03
d Force = 0.2735557E+01[ 0.282E+01, 0.265E+01] d Ewald = 0.2735656E+01-0.992E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7640653E-02 (-0.1637303E+00)
number of electron 53.9999956 magnetization 1.7489667
augmentation part 2.3829162 magnetization 0.1467910
free energy = -0.111651313541E+03 energy without entropy= -0.111637230391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1808454E-02 (-0.3895343E-02)
number of electron 53.9999956 magnetization 1.7484769
augmentation part 2.3879883 magnetization 0.1871785
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4701
0.4701
free energy = -0.111653121995E+03 energy without entropy= -0.111632824416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2983821E-03 (-0.2301320E-03)
number of electron 53.9999956 magnetization 1.7482638
augmentation part 2.3858203 magnetization 0.1784892
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
0.8759 0.6935
free energy = -0.111653420377E+03 energy without entropy= -0.111635344651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4804063E-03 (-0.1894737E-03)
number of electron 53.9999956 magnetization 1.7494512
augmentation part 2.3803140 magnetization 0.1148496
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6615
1.1130 0.4358 0.4358
free energy = -0.111653900784E+03 energy without entropy= -0.111643983396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1085139E-02 (-0.6275816E-04)
number of electron 53.9999956 magnetization 1.7501549
augmentation part 2.3845001 magnetization 0.1647777
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8170
1.4492 1.0004 0.4092 0.4092
free energy = -0.111652815644E+03 energy without entropy= -0.111636078261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6585364E-03 (-0.6859063E-04)
number of electron 53.9999956 magnetization 1.7504363
augmentation part 2.3856285 magnetization 0.1807244
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
1.9707 1.9707 0.7806 0.4128 0.4128
free energy = -0.111653474181E+03 energy without entropy= -0.111634995491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1951596E-03 (-0.5720164E-04)
number of electron 53.9999956 magnetization 1.7514884
augmentation part 2.3841626 magnetization 0.1617324
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
2.1667 2.1667 0.9560 0.7556 0.4073 0.4073
free energy = -0.111653669340E+03 energy without entropy= -0.111637816285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1189379E-03 (-0.3548848E-04)
number of electron 53.9999956 magnetization 1.7512040
augmentation part 2.3856281 magnetization 0.1818433
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
1.9703 1.4862 1.4862 0.4048 0.4048 0.8486 0.6409
free energy = -0.111653788278E+03 energy without entropy= -0.111635289411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1132092E-03 (-0.3522327E-04)
number of electron 53.9999956 magnetization 1.7510548
augmentation part 2.3850071 magnetization 0.1744129
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
1.8036 1.8036 2.1174 0.9687 0.9687 0.4051 0.4051 0.6335
free energy = -0.111653901488E+03 energy without entropy= -0.111636350409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2363968E-04 (-0.3779325E-04)
number of electron 53.9999956 magnetization 1.7511585
augmentation part 2.3848446 magnetization 0.1711906
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
2.2990 2.2990 2.3449 1.0136 1.0136 0.4050 0.4050 0.7026 0.6217
free energy = -0.111653877848E+03 energy without entropy= -0.111636730690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.6843358E-04 (-0.3909720E-04)
number of electron 53.9999956 magnetization 1.7514344
augmentation part 2.3849260 magnetization 0.1727677
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.4195 2.4195 2.4012 1.0446 1.0446 0.4050 0.4050 0.7965 0.7644 0.6263
free energy = -0.111653809414E+03 energy without entropy= -0.111636489705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 12) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1540357E-03 (-0.9378464E-05)
number of electron 53.9999956 magnetization 1.7517717
augmentation part 2.3849402 magnetization 0.1743241
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
2.4517 2.4517 2.4404 0.4050 0.4050 1.3645 1.2491 0.9271 0.9271 0.6861
0.6146
free energy = -0.111653963450E+03 energy without entropy= -0.111636514856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1336751E-03 (-0.1246148E-05)
number of electron 53.9999956 magnetization 1.7520578
augmentation part 2.3848750 magnetization 0.1736483
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
2.4415 2.4415 2.5229 1.7418 1.1407 0.9631 0.9631 0.4050 0.4050 0.7168
0.7168 0.6091
free energy = -0.111654097125E+03 energy without entropy= -0.111636762418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 14) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6515984E-04 (-0.2670202E-06)
number of electron 53.9999956 magnetization 1.7523712
augmentation part 2.3848555 magnetization 0.1736207
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
2.4439 2.4439 2.7133 2.0759 0.4050 0.4050 1.0155 1.0155 1.0794 1.0106
0.7423 0.6542 0.6075
free energy = -0.111654162285E+03 energy without entropy= -0.111636873014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4144314E-04 (-0.1095030E-06)
number of electron 53.9999956 magnetization 1.7526035
augmentation part 2.3848381 magnetization 0.1737667
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
2.4478 2.4478 2.7610 2.2729 1.4018 0.4050 0.4050 1.1914 0.9464 0.9464
0.7442 0.7442 0.6046 0.6293
free energy = -0.111654203728E+03 energy without entropy= -0.111636925583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2562922E-04 (-0.9748875E-07)
number of electron 53.9999956 magnetization 1.7529363
augmentation part 2.3848547 magnetization 0.1743659
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
2.4459 2.4459 2.7911 2.4193 1.3520 1.3520 0.9833 0.9833 0.4050 0.4050
0.8135 0.8135 0.6744 0.6320 0.5807
free energy = -0.111654229357E+03 energy without entropy= -0.111636918923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3322195E-04 (-0.8361813E-07)
number of electron 53.9999956 magnetization 1.7532692
augmentation part 2.3848590 magnetization 0.1747641
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
2.4470 2.4470 3.2320 2.5874 1.5728 1.5728 1.0359 1.0359 0.4050 0.4050
0.9235 0.9235 0.7199 0.6683 0.6112 0.5453
free energy = -0.111654262579E+03 energy without entropy= -0.111636944116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2821774E-04 (-0.7557108E-07)
number of electron 53.9999956 magnetization 1.7534746
augmentation part 2.3848530 magnetization 0.1749530
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
3.8213 2.4463 2.4463 2.6208 1.7182 1.7182 0.4050 0.4050 1.0041 1.0041
0.9390 0.8738 0.8738 0.7334 0.6558 0.6167 0.5517
free energy = -0.111654290797E+03 energy without entropy= -0.111636977517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1461391E-04 (-0.2725227E-07)
number of electron 53.9999956 magnetization 1.7537053
augmentation part 2.3848495 magnetization 0.1751984
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
4.9801 2.4465 2.4465 2.6122 2.0288 1.7432 1.1154 1.1154 0.4050 0.4050
1.0421 0.9584 0.9584 0.7305 0.7305 0.6409 0.6147 0.5363
free energy = -0.111654305411E+03 energy without entropy= -0.111636989778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1388645E-04 (-0.2827999E-07)
number of electron 53.9999956 magnetization 1.7537859
augmentation part 2.3848511 magnetization 0.1753314
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
5.8290 2.4465 2.4465 2.5607 2.2345 1.7762 1.1122 1.1122 1.1489 0.4050
0.4050 0.9323 0.9323 0.7828 0.7828 0.6868 0.6379 0.6126 0.5311
free energy = -0.111654319297E+03 energy without entropy= -0.111636997529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4268465E-05 (-0.7857957E-08)
number of electron 53.9999956 magnetization 1.7537859
augmentation part 2.3848511 magnetization 0.1753314
free energy = -0.111654323566E+03 energy without entropy= -0.111637003298E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.2004 3 -59.4487 4 -59.9739 5 -59.3108
6 -60.0392 7 -42.5678 8 -42.5685 9 -42.5783 10 -42.2369
11 -42.2854 12 -42.1920 13 -42.2150 14 -41.4851 15 -41.5375
16 -42.3426 17 -42.3360 18 -42.3078 19 -81.0598 20 -79.7551
21 -81.0378
E-fermi : -4.6111 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 -25.9551 1.00000
2 -25.4526 1.00000
3 -24.5169 1.00000
4 -19.4044 1.00000
5 -17.4346 1.00000
6 -17.1229 1.00000
7 -15.7532 1.00000
8 -14.6868 1.00000
9 -13.3708 1.00000
10 -12.1796 1.00000
11 -12.0286 1.00000
12 -11.4326 1.00000
13 -11.3595 1.00000
14 -11.1305 1.00000
15 -10.8440 1.00000
16 -10.7778 1.00000
17 -10.3985 1.00000
18 -10.3902 1.00000
19 -9.5972 1.00000
20 -9.0485 1.00000
21 -8.1738 1.00000
22 -7.8760 1.00000
23 -7.7298 1.00000
24 -7.4398 1.00000
25 -7.2289 1.00000
26 -6.5142 1.00000
27 -5.4397 1.00000
28 -4.7137 0.87726
29 -2.1268 -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 -0.0748 -0.00000
36 0.1604 -0.00000
37 0.1963 -0.00000
38 0.2408 -0.00000
39 0.3149 -0.00000
40 0.3487 -0.00000
41 0.3836 -0.00000
42 0.4098 -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 0.6517 -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 -25.8635 1.00000
2 -25.3611 1.00000
3 -23.6151 1.00000
4 -19.3613 1.00000
5 -17.4064 1.00000
6 -17.1022 1.00000
7 -15.4236 1.00000
8 -14.6171 1.00000
9 -13.2583 1.00000
10 -12.1282 1.00000
11 -11.9575 1.00000
12 -11.3816 1.00000
13 -11.3250 1.00000
14 -11.0919 1.00000
15 -10.8285 1.00000
16 -10.3363 1.00000
17 -10.3019 1.00000
18 -10.1185 1.00000
19 -9.1632 1.00000
20 -8.8904 1.00000
21 -8.0123 1.00000
22 -7.7710 1.00000
23 -7.6322 1.00000
24 -7.3818 1.00000
25 -7.1377 1.00000
26 -5.0325 1.00557
27 -4.5063 0.11717
28 -3.1780 -0.00000
29 -2.0726 -0.00000
30 -0.6047 -0.00000
31 -0.4646 -0.00000
32 -0.2688 -0.00000
33 -0.1739 -0.00000
34 -0.0787 -0.00000
35 0.0556 -0.00000
36 0.1452 -0.00000
37 0.2094 -0.00000
38 0.2561 -0.00000
39 0.3074 -0.00000
40 0.3270 -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 0.5708 -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
9.067 -4.520 -1.630 -1.344 -1.850 0.636 0.416 0.725
-4.520 2.560 1.144 0.829 1.275 -0.404 -0.204 -0.453
-1.630 1.144 5.148 -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
-1.850 1.275 -0.369 -0.425 4.774 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 1068.09418 1762.59020 241.51004 230.50052 -390.66198 -293.62267
Hartree 1715.88197 2177.97692 1080.92505 123.93772 -304.80108 -218.37049
E(xc) -214.38340 -213.36123 -214.20099 0.77879 -0.12049 -0.20291
Local -3348.66310 -4483.43705 -1913.44900 -346.71457 691.13699 506.48248
n-local -85.67951 -84.22884 -94.87819 -1.69432 -2.97652 -2.00186
augment 13.00926 12.19888 16.42788 0.21836 0.60563 0.47467
Kinetic 848.01540 824.43259 878.42631 -7.21987 6.85477 7.02661
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7810595 -2.8843926 -4.2947562 -0.1933797 0.0373274 -0.2141685
in kB -0.3713125 -0.3851090 -0.5734134 -0.0258190 0.0049838 -0.0285947
external PRESSURE = -0.4432783 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.497E+02 -.692E+02 0.114E+03 0.506E+02 0.675E+02 0.336E+00 -.827E+00 0.146E+01 0.552E-04 -.811E-04 0.410E-04
-.533E+02 0.359E+02 0.949E+02 0.523E+02 -.381E+02 -.942E+02 0.108E+01 0.237E+01 -.570E+00 -.204E-04 -.758E-04 0.575E-04
-.125E+03 -.132E+03 0.706E+01 0.125E+03 0.132E+03 -.720E+01 -.737E+00 -.723E+00 -.111E+00 0.241E-04 -.296E-04 0.408E-04
0.818E+02 0.160E+03 -.864E+02 -.867E+02 -.165E+03 0.895E+02 0.487E+01 0.427E+01 -.303E+01 0.187E-03 0.147E-03 -.732E-04
-.538E+02 -.111E+03 0.138E+02 0.551E+02 0.115E+03 -.143E+02 -.126E+01 -.420E+01 0.574E+00 0.434E-04 0.115E-03 -.979E-05
0.115E+03 -.166E+03 -.944E+00 -.117E+03 0.173E+03 0.510E+00 0.283E+01 -.646E+01 0.498E+00 0.466E-04 -.294E-04 0.245E-04
-.606E+01 0.148E+02 0.743E+02 0.553E+01 -.163E+02 -.793E+02 0.608E+00 0.149E+01 0.524E+01 0.118E-05 -.104E-04 0.166E-04
-.382E+02 -.480E+02 0.415E+02 0.405E+02 0.513E+02 -.453E+02 -.230E+01 -.340E+01 0.388E+01 0.106E-05 -.976E-05 0.131E-04
-.278E+02 -.360E+02 -.539E+02 0.284E+02 0.376E+02 0.593E+02 -.528E+00 -.155E+01 -.547E+01 0.462E-05 -.101E-04 0.131E-04
-.194E+02 0.744E+02 -.270E+02 0.218E+02 -.794E+02 0.285E+02 -.241E+01 0.496E+01 -.155E+01 0.179E-04 0.630E-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 0.187E-04 -.306E-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 0.561E-04 0.373E-04 0.125E-04
-.595E+02 0.855E+01 0.767E+00 0.644E+02 -.101E+02 -.702E+00 -.487E+01 0.149E+01 -.650E-01 0.246E-04 0.371E-05 -.136E-05
0.561E+01 -.376E+02 0.533E+02 -.626E+01 0.401E+02 -.579E+02 0.663E+00 -.254E+01 0.463E+01 -.188E-05 0.236E-04 -.281E-04
0.350E+01 -.465E+02 -.452E+02 -.394E+01 0.498E+02 0.492E+02 0.452E+00 -.330E+01 -.411E+01 -.974E-06 0.278E-04 0.241E-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 0.233E-04 -.122E-05 0.684E-05
0.391E+01 -.548E+02 -.570E+02 -.273E+01 0.577E+02 0.617E+02 -.118E+01 -.285E+01 -.468E+01 0.154E-04 -.551E-05 0.727E-05
0.158E+00 -.549E+02 0.518E+02 0.183E+01 0.577E+02 -.562E+02 -.198E+01 -.278E+01 0.446E+01 0.158E-04 -.667E-05 0.693E-05
-.179E+03 0.139E+03 0.492E+02 0.207E+03 -.152E+03 -.667E+02 -.279E+02 0.128E+02 0.174E+02 0.475E-04 -.373E-04 0.215E-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 0.550E-05
0.145E+03 0.568E+02 -.990E+01 -.162E+03 -.855E+02 0.898E+01 0.172E+02 0.287E+02 0.100E+01 0.632E-04 -.220E-04 0.122E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.614E+02 -.149E+02 0.284E-13 0.000E+00 -.213E-13 0.205E+02 0.614E+02 0.149E+02 0.581E-03 0.395E-04 0.253E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.86873 10.11908 10.64254 -0.063180 0.127712 -0.234525
6.80192 10.98022 9.25575 0.102979 0.110491 0.156097
7.47290 12.10388 9.57837 -0.139779 -0.204317 -0.251166
4.95939 7.68916 11.33085 -0.051273 -0.100132 0.080563
24.51987 10.17740 9.69466 -0.035083 0.079251 0.025641
3.73575 11.81833 10.45115 -0.002505 -0.028728 0.064643
6.67944 10.68195 8.19955 0.075184 0.017600 0.235449
7.92182 12.76636 8.82569 -0.012533 -0.125191 0.106870
7.57184 12.40413 10.62681 0.077428 0.075245 -0.048951
5.42387 6.73945 11.62495 0.010768 -0.044209 -0.031080
4.58459 8.19619 12.23540 0.004863 -0.020055 -0.015465
4.10813 7.49906 10.65960 0.017077 -0.024307 0.007152
25.59172 9.84918 9.70839 0.005886 -0.022760 0.000252
24.38789 10.71575 8.72849 0.010147 -0.002322 0.018816
24.43067 10.88040 10.55640 0.012795 -0.016402 -0.041172
2.64724 11.73624 10.36598 -0.119517 0.028506 -0.030797
3.97646 12.37525 11.37118 -0.000002 0.067029 -0.035736
4.13101 12.35880 9.57566 0.001378 0.031943 0.039011
5.95071 8.47483 10.65454 0.094776 0.125242 -0.116475
23.75407 9.06167 9.82029 0.011395 -0.044234 -0.013522
4.25548 10.48878 10.51472 -0.000806 -0.030363 0.084394
-----------------------------------------------------------------------------------
total drift: 0.002367 -0.003521 -0.019295
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6543235658 eV
energy without entropy= -111.6370032982 energy(sigma->0) = -111.64855014
d Force = 0.1051037E-01[ 0.356E-02, 0.175E-01] d Energy = 0.1064873E-01-0.138E-03
d Force = 0.2438886E+01[ 0.247E+01, 0.241E+01] d Ewald = 0.2438888E+01-0.132E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.010649 1 .order -0.010510 -0.017464 -0.003556
(g-gl).g = 0.458E-01 g.g = 0.497E-01 gl.gl = 0.463E-01
g(Force) = 0.497E-01 g(Stress)= 0.000E+00 ortho =-0.647E-04
gamma = 0.98801
trial = 0.35162
opt step = 0.43534 (harmonic = 0.44153) maximal distance =0.01373836
next E = -111.654749 (d E = -0.01107)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3045291E-03 (-0.9285463E-02)
number of electron 53.9999954 magnetization 1.7544706
augmentation part 2.3842380 magnetization 0.1688464
free energy = -0.111654623827E+03 energy without entropy= -0.111638257956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8808522E-04 (-0.2246499E-03)
number of electron 53.9999954 magnetization 1.7543329
augmentation part 2.3854917 magnetization 0.1795630
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4406
0.4406
free energy = -0.111654711912E+03 energy without entropy= -0.111636685468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6397533E-05 (-0.1417306E-04)
number of electron 53.9999954 magnetization 1.7542803
augmentation part 2.3849454 magnetization 0.1769922
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
0.7138 0.7138
free energy = -0.111654718309E+03 energy without entropy= -0.111637334117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2425896E-04 (-0.1218072E-04)
number of electron 53.9999954 magnetization 1.7545671
augmentation part 2.3836634 magnetization 0.1618972
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6105
0.9596 0.4359 0.4359
free energy = -0.111654742568E+03 energy without entropy= -0.111639220832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.7965927E-04 (-0.3771676E-05)
number of electron 53.9999954 magnetization 1.7546976
augmentation part 2.3847397 magnetization 0.1747611
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7463
1.0968 1.0968 0.3958 0.3958
free energy = -0.111654662909E+03 energy without entropy= -0.111637474776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4866598E-04 (-0.5046643E-05)
number of electron 53.9999954 magnetization 1.7548010
augmentation part 2.3848998 magnetization 0.1772935
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
2.0855 2.0855 0.7746 0.3987 0.3987
free energy = -0.111654711575E+03 energy without entropy= -0.111637263477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2098825E-05 (-0.7378366E-05)
number of electron 53.9999954 magnetization 1.7548010
augmentation part 2.3848998 magnetization 0.1772935
free energy = -0.111654709476E+03 energy without entropy= -0.111637910278E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1989 3 -59.4485 4 -59.9690 5 -59.3151
6 -60.0407 7 -42.5755 8 -42.5782 9 -42.5819 10 -42.2321
11 -42.2784 12 -42.1869 13 -42.2255 14 -41.4893 15 -41.5295
16 -42.3393 17 -42.3238 18 -42.2988 19 -81.0500 20 -79.7615
21 -81.0481
E-fermi : -4.6160 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 -24.5282 1.00000
4 -19.3941 1.00000
5 -17.4289 1.00000
6 -17.1148 1.00000
7 -15.7561 1.00000
8 -14.6892 1.00000
9 -13.3725 1.00000
10 -12.1769 1.00000
11 -12.0318 1.00000
12 -11.4296 1.00000
13 -11.3580 1.00000
14 -11.1264 1.00000
15 -10.8443 1.00000
16 -10.7852 1.00000
17 -10.4004 1.00000
18 -10.3803 1.00000
19 -9.6044 1.00000
20 -9.0547 1.00000
21 -8.1688 1.00000
22 -7.8728 1.00000
23 -7.7257 1.00000
24 -7.4317 1.00000
25 -7.2268 1.00000
26 -6.5190 1.00000
27 -5.4437 1.00000
28 -4.7195 0.87948
29 -2.1345 -0.00000
30 -0.6712 -0.00000
31 -0.5635 -0.00000
32 -0.3419 -0.00000
33 -0.2350 -0.00000
34 -0.1285 -0.00000
35 -0.0671 -0.00000
36 0.1656 -0.00000
37 0.1956 -0.00000
38 0.2457 -0.00000
39 0.3133 -0.00000
40 0.3555 -0.00000
41 0.3785 -0.00000
42 0.4158 -0.00000
43 0.4557 -0.00000
44 0.4960 -0.00000
45 0.4997 -0.00000
46 0.5720 -0.00000
47 0.6069 -0.00000
48 0.6136 -0.00000
49 0.6189 -0.00000
50 0.6491 -0.00000
51 0.6739 -0.00000
52 0.6931 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8650 1.00000
2 -25.3658 1.00000
3 -23.6262 1.00000
4 -19.3511 1.00000
5 -17.4005 1.00000
6 -17.0940 1.00000
7 -15.4258 1.00000
8 -14.6195 1.00000
9 -13.2598 1.00000
10 -12.1254 1.00000
11 -11.9607 1.00000
12 -11.3775 1.00000
13 -11.3241 1.00000
14 -11.0876 1.00000
15 -10.8289 1.00000
16 -10.3269 1.00000
17 -10.3034 1.00000
18 -10.1246 1.00000
19 -9.1699 1.00000
20 -8.8966 1.00000
21 -8.0052 1.00000
22 -7.7696 1.00000
23 -7.6265 1.00000
24 -7.3751 1.00000
25 -7.1350 1.00000
26 -5.0363 1.00568
27 -4.5104 0.11484
28 -3.1840 -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 -0.0741 -0.00000
35 0.0597 -0.00000
36 0.1440 -0.00000
37 0.2038 -0.00000
38 0.2559 -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 0.5186 -0.00000
47 0.5573 -0.00000
48 0.5699 -0.00000
49 0.5747 -0.00000
50 0.6089 -0.00000
51 0.6226 -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
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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
19.674 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 15.168 -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
9.045 -4.507 -1.606 -1.347 -1.857 0.627 0.417 0.727
-4.507 2.552 1.129 0.830 1.279 -0.398 -0.205 -0.454
-1.606 1.129 5.118 -0.669 -0.371 -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 -0.371 -0.426 4.779 0.184 0.139 -1.486
0.627 -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
0.727 -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 0.167 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
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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 1068.31545 1761.78733 241.50245 230.02338 -389.93629 -294.04678
Hartree 1715.66917 2177.78527 1080.83058 123.72659 -304.19606 -218.64759
E(xc) -214.37526 -213.35014 -214.19248 0.77831 -0.11765 -0.20840
Local -3348.58875 -4482.53271 -1913.36865 -346.11711 689.62835 507.34367
n-local -85.64917 -84.27206 -94.84935 -1.71868 -3.00259 -1.92278
augment 13.00343 12.20200 16.42752 0.22207 0.62364 0.44475
Kinetic 847.92870 824.40793 878.34764 -7.14611 6.99402 6.80046
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7522871 -3.0282447 -4.3581424 -0.2315533 -0.0065764 -0.2366664
in kB -0.3674710 -0.4043154 -0.5818764 -0.0309158 -0.0008781 -0.0315985
external PRESSURE = -0.4512209 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.347E+00 -.926E+00 0.144E+01 0.201E-02 -.179E-02 -.483E-02
-.530E+02 0.355E+02 0.948E+02 0.520E+02 -.377E+02 -.940E+02 0.114E+01 0.238E+01 -.546E+00 0.696E-02 0.764E-02 -.603E-02
-.125E+03 -.131E+03 0.689E+01 0.125E+03 0.132E+03 -.703E+01 -.786E+00 -.748E+00 -.126E+00 -.160E-02 0.323E-02 -.331E-02
0.818E+02 0.160E+03 -.865E+02 -.867E+02 -.165E+03 0.896E+02 0.485E+01 0.427E+01 -.302E+01 -.578E-02 -.422E-02 0.370E-02
-.538E+02 -.111E+03 0.137E+02 0.551E+02 0.115E+03 -.142E+02 -.127E+01 -.419E+01 0.540E+00 -.121E-01 -.201E-01 -.244E-02
0.115E+03 -.166E+03 -.895E+00 -.117E+03 0.173E+03 0.464E+00 0.282E+01 -.644E+01 0.507E+00 -.567E-02 0.125E-01 -.325E-02
-.622E+01 0.149E+02 0.744E+02 0.569E+01 -.163E+02 -.794E+02 0.588E+00 0.149E+01 0.526E+01 0.328E-03 0.581E-03 -.175E-02
-.383E+02 -.479E+02 0.417E+02 0.406E+02 0.512E+02 -.455E+02 -.230E+01 -.339E+01 0.391E+01 -.436E-03 0.157E-02 -.533E-03
-.276E+02 -.361E+02 -.538E+02 0.282E+02 0.377E+02 0.593E+02 -.512E+00 -.156E+01 -.547E+01 0.733E-03 0.116E-02 -.775E-03
-.194E+02 0.744E+02 -.270E+02 0.218E+02 -.794E+02 0.285E+02 -.241E+01 0.495E+01 -.154E+01 -.523E-03 -.146E-02 0.949E-03
0.302E+02 -.808E+00 -.700E+02 -.322E+02 0.329E+01 0.745E+02 0.197E+01 -.251E+01 -.461E+01 -.150E-02 -.959E-03 0.108E-02
0.594E+02 0.394E+02 0.295E+02 -.638E+02 -.404E+02 -.330E+02 0.440E+01 0.975E+00 0.343E+01 -.182E-02 -.729E-03 -.697E-04
-.595E+02 0.854E+01 0.784E+00 0.644E+02 -.101E+02 -.729E+00 -.488E+01 0.149E+01 -.629E-01 -.423E-02 -.138E-02 0.345E-03
0.560E+01 -.376E+02 0.532E+02 -.624E+01 0.401E+02 -.578E+02 0.660E+00 -.254E+01 0.462E+01 -.130E-02 -.319E-02 0.270E-02
0.350E+01 -.465E+02 -.452E+02 -.394E+01 0.498E+02 0.492E+02 0.452E+00 -.331E+01 -.411E+01 -.695E-03 -.378E-02 -.260E-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 -.119E-02 0.930E-03 -.490E-03
0.393E+01 -.548E+02 -.569E+02 -.277E+01 0.577E+02 0.615E+02 -.117E+01 -.285E+01 -.466E+01 -.966E-03 0.131E-02 -.574E-03
0.170E+00 -.548E+02 0.518E+02 0.180E+01 0.576E+02 -.562E+02 -.197E+01 -.278E+01 0.445E+01 -.797E-03 0.114E-02 -.442E-03
-.179E+03 0.138E+03 0.495E+02 0.207E+03 -.151E+03 -.672E+02 -.280E+02 0.127E+02 0.175E+02 0.548E-02 -.779E-03 0.164E-02
0.133E+03 0.162E+03 -.168E+02 -.156E+03 -.197E+03 0.207E+02 0.236E+02 0.350E+02 -.395E+01 -.384E-03 0.297E-02 0.829E-03
0.145E+03 0.571E+02 -.102E+02 -.162E+03 -.859E+02 0.935E+01 0.173E+02 0.288E+02 0.959E+00 -.322E-02 0.114E-03 -.176E-01
-----------------------------------------------------------------------------------------------
-.205E+02 -.613E+02 -.150E+02 -.284E-13 0.568E-13 0.764E-13 0.205E+02 0.613E+02 0.150E+02 -.267E-01 -.524E-02 -.335E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.86651 10.12069 10.64353 -0.035282 0.061519 -0.243646
6.80034 10.98011 9.25574 0.164618 0.197662 0.220648
7.47509 12.10378 9.57882 -0.223727 -0.306420 -0.266574
4.96017 7.68842 11.33041 -0.059169 -0.098870 0.088993
24.51989 10.17697 9.69522 -0.047618 0.118870 0.017739
3.73505 11.81788 10.45171 -0.014738 0.035440 0.073978
6.68208 10.68206 8.20016 0.063464 0.005091 0.206843
7.92357 12.76219 8.82399 0.011541 -0.097335 0.094699
7.57112 12.40622 10.62682 0.083853 0.075409 -0.050916
5.42555 6.73879 11.62392 0.005166 -0.040496 -0.028988
4.58563 8.19590 12.23521 0.005773 -0.030109 -0.020546
4.10875 7.49830 10.65931 0.014369 -0.027849 0.011265
25.59129 9.84938 9.70824 0.023051 -0.031225 -0.006061
24.38807 10.71582 8.72817 0.016164 -0.017664 0.035220
24.43071 10.88045 10.55652 0.010620 -0.013683 -0.041621
2.64624 11.73763 10.36568 -0.114235 0.024139 -0.026890
3.97534 12.37720 11.37195 -0.005994 0.043370 -0.064056
4.13012 12.35921 9.57566 0.000312 0.015789 0.054724
5.95016 8.47427 10.65360 0.103846 0.192358 -0.123627
23.75434 9.06168 9.81991 0.002404 -0.062293 -0.015547
4.25348 10.48914 10.51642 -0.004417 -0.043702 0.084363
-----------------------------------------------------------------------------------
total drift: 0.001963 -0.007674 -0.019374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6547094761 eV
energy without entropy= -111.6379102782 energy(sigma->0) = -111.64910974
d Force = 0.4677924E-03[ 0.888E-04, 0.847E-03] d Energy = 0.3859103E-03 0.819E-04
d Force = 0.5891489E+00[ 0.591E+00, 0.588E+00] d Ewald = 0.5891489E+00-0.261E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5911131E-02 (-0.9187274E-01)
number of electron 53.9999949 magnetization 1.7543955
augmentation part 2.3852708 magnetization 0.1845647
free energy = -0.111660622706E+03 energy without entropy= -0.111641978760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1075769E-02 (-0.2153329E-02)
number of electron 53.9999949 magnetization 1.7547194
augmentation part 2.3835345 magnetization 0.1700278
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5947
0.5947
free energy = -0.111661698475E+03 energy without entropy= -0.111645398696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1071746E-03 (-0.9816288E-04)
number of electron 53.9999949 magnetization 1.7552743
augmentation part 2.3841667 magnetization 0.1714051
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9422
1.1270 0.7575
free energy = -0.111661805650E+03 energy without entropy= -0.111644745071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1841892E-03 (-0.9559019E-04)
number of electron 53.9999948 magnetization 1.7549349
augmentation part 2.3875869 magnetization 0.2186128
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6617
1.2196 0.5625 0.2030
free energy = -0.111661989839E+03 energy without entropy= -0.111639546660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4165782E-03 (-0.1363178E-04)
number of electron 53.9999949 magnetization 1.7543320
augmentation part 2.3862386 magnetization 0.2017798
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
1.7087 0.8571 0.4058 0.4058
free energy = -0.111661573261E+03 energy without entropy= -0.111641096573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2433119E-04 (-0.2914081E-04)
number of electron 53.9999949 magnetization 1.7545855
augmentation part 2.3832693 magnetization 0.1636337
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0245
1.7955 1.7955 0.7415 0.3949 0.3949
free energy = -0.111661548930E+03 energy without entropy= -0.111645646918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3665939E-03 (-0.1648343E-04)
number of electron 53.9999949 magnetization 1.7543348
augmentation part 2.3847012 magnetization 0.1809709
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
2.0653 1.8967 0.9240 0.7142 0.3870 0.3870
free energy = -0.111661915524E+03 energy without entropy= -0.111643769096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1821772E-05 (-0.1043908E-04)
number of electron 53.9999949 magnetization 1.7544333
augmentation part 2.3838974 magnetization 0.1711656
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9656
2.0440 1.2331 1.2331 0.8657 0.6156 0.3839 0.3839
free energy = -0.111661917345E+03 energy without entropy= -0.111645052226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5494900E-04 (-0.1005355E-04)
number of electron 53.9999949 magnetization 1.7544582
augmentation part 2.3841935 magnetization 0.1748590
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0149
2.0265 1.3684 1.3684 1.0429 0.9164 0.6285 0.3843 0.3843
free energy = -0.111661972294E+03 energy without entropy= -0.111644618328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 10) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1806280E-04 (-0.3569949E-05)
number of electron 53.9999949 magnetization 1.7544390
augmentation part 2.3842898 magnetization 0.1760153
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
2.2135 2.2135 2.2861 0.3843 0.3843 1.0193 1.0193 0.7393 0.6210
free energy = -0.111661990357E+03 energy without entropy= -0.111644490710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2418608E-04 (-0.1665239E-04)
number of electron 53.9999949 magnetization 1.7544417
augmentation part 2.3841598 magnetization 0.1745344
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
2.2995 2.2995 2.3618 1.0690 0.9543 0.9543 0.3842 0.3842 0.7047 0.6116
free energy = -0.111661966171E+03 energy without entropy= -0.111644655678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 12) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5555728E-04 (-0.3000360E-05)
number of electron 53.9999949 magnetization 1.7544208
augmentation part 2.3842469 magnetization 0.1753719
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
2.3975 2.3975 2.4442 1.2098 1.2098 0.3842 0.3842 0.8925 0.8925 0.6830
0.6047
free energy = -0.111662021728E+03 energy without entropy= -0.111644595015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 13) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2700109E-05 (-0.3338465E-05)
number of electron 53.9999949 magnetization 1.7544208
augmentation part 2.3842469 magnetization 0.1753719
free energy = -0.111662024429E+03 energy without entropy= -0.111644598098E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1884 3 -59.4435 4 -59.9696 5 -59.3094
6 -60.0568 7 -42.5815 8 -42.6042 9 -42.5256 10 -42.2465
11 -42.2919 12 -42.1947 13 -42.2164 14 -41.4864 15 -41.5408
16 -42.3209 17 -42.3176 18 -42.2865 19 -81.0276 20 -79.7533
21 -81.0717
E-fermi : -4.6084 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 -25.9511 1.00000
2 -25.4434 1.00000
3 -24.5150 1.00000
4 -19.4425 1.00000
5 -17.4266 1.00000
6 -17.1141 1.00000
7 -15.7558 1.00000
8 -14.6822 1.00000
9 -13.3727 1.00000
10 -12.1649 1.00000
11 -12.0536 1.00000
12 -11.4289 1.00000
13 -11.3610 1.00000
14 -11.1161 1.00000
15 -10.8439 1.00000
16 -10.7755 1.00000
17 -10.4002 1.00000
18 -10.3870 1.00000
19 -9.5966 1.00000
20 -9.0458 1.00000
21 -8.1708 1.00000
22 -7.8814 1.00000
23 -7.7394 1.00000
24 -7.4569 1.00000
25 -7.2366 1.00000
26 -6.5099 1.00000
27 -5.4405 1.00000
28 -4.7111 0.87755
29 -2.1113 -0.00000
30 -0.6825 -0.00000
31 -0.5731 -0.00000
32 -0.3497 -0.00000
33 -0.2448 -0.00000
34 -0.1349 -0.00000
35 -0.0932 -0.00000
36 0.1399 -0.00000
37 0.1646 -0.00000
38 0.2163 -0.00000
39 0.2808 -0.00000
40 0.3235 -0.00000
41 0.3359 -0.00000
42 0.3921 -0.00000
43 0.4208 -0.00000
44 0.4524 -0.00000
45 0.4636 -0.00000
46 0.5199 -0.00000
47 0.5507 -0.00000
48 0.5691 -0.00000
49 0.5839 -0.00000
50 0.6172 -0.00000
51 0.6234 -0.00000
52 0.6654 -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 -25.3522 1.00000
3 -23.6140 1.00000
4 -19.3997 1.00000
5 -17.3983 1.00000
6 -17.0934 1.00000
7 -15.4262 1.00000
8 -14.6123 1.00000
9 -13.2600 1.00000
10 -12.1134 1.00000
11 -11.9825 1.00000
12 -11.3790 1.00000
13 -11.3247 1.00000
14 -11.0777 1.00000
15 -10.8287 1.00000
16 -10.3322 1.00000
17 -10.3033 1.00000
18 -10.1166 1.00000
19 -9.1628 1.00000
20 -8.8893 1.00000
21 -8.0076 1.00000
22 -7.7794 1.00000
23 -7.6442 1.00000
24 -7.4000 1.00000
25 -7.1423 1.00000
26 -5.0331 1.00525
27 -4.5036 0.11720
28 -3.1739 -0.00000
29 -2.0559 -0.00000
30 -0.6085 -0.00000
31 -0.4623 -0.00000
32 -0.2612 -0.00000
33 -0.1648 -0.00000
34 -0.0684 -0.00000
35 0.0689 -0.00000
36 0.1655 -0.00000
37 0.2287 -0.00000
38 0.2868 -0.00000
39 0.3271 -0.00000
40 0.3449 -0.00000
41 0.4108 -0.00000
42 0.4203 -0.00000
43 0.4724 -0.00000
44 0.4816 -0.00000
45 0.5081 -0.00000
46 0.5515 -0.00000
47 0.5797 -0.00000
48 0.6002 -0.00000
49 0.6048 -0.00000
50 0.6372 -0.00000
51 0.6590 -0.00000
52 0.7006 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -4.507 -1.558 -1.349 -1.871 0.608 0.417 0.733
-4.507 2.551 1.100 0.831 1.288 -0.387 -0.205 -0.458
-1.558 1.100 5.078 -0.664 -0.376 -1.609 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 4.824 0.185 0.145 -1.503
0.608 -0.387 -1.609 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
0.733 -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 1069.19241 1762.32226 239.60057 229.39449 -387.71298 -295.86618
Hartree 1716.08798 2177.66153 1079.92847 123.33944 -303.01704 -219.83684
E(xc) -214.39395 -213.35568 -214.20806 0.77709 -0.10943 -0.21323
Local -3349.96424 -4482.65302 -1910.75619 -345.03214 686.33652 510.45426
n-local -85.56908 -84.34614 -94.82902 -1.71802 -3.05665 -1.92378
augment 12.99314 12.19047 16.41631 0.21785 0.63395 0.43110
Kinetic 848.08624 824.39462 878.52378 -7.10824 7.02966 6.79573
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6233466 -2.8418134 -4.3800000 -0.1295186 0.1040313 -0.1589465
in kB -0.3502555 -0.3794241 -0.5847947 -0.0172926 0.0138897 -0.0212217
external PRESSURE = -0.4381581 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.110E+01 0.149E+01 -.238E-02 0.128E-02 -.252E-02
-.515E+02 0.360E+02 0.941E+02 0.504E+02 -.384E+02 -.934E+02 0.114E+01 0.226E+01 -.595E+00 0.185E-02 0.289E-02 -.407E-02
-.126E+03 -.132E+03 0.645E+01 0.127E+03 0.132E+03 -.637E+01 -.757E+00 -.603E+00 0.314E-01 0.196E-02 0.142E-02 -.366E-02
0.806E+02 0.160E+03 -.863E+02 -.854E+02 -.164E+03 0.894E+02 0.482E+01 0.431E+01 -.306E+01 -.368E-02 -.399E-02 0.130E-02
-.535E+02 -.111E+03 0.134E+02 0.547E+02 0.115E+03 -.139E+02 -.123E+01 -.422E+01 0.460E+00 -.345E-02 -.573E-02 0.120E-02
0.115E+03 -.166E+03 -.841E+00 -.117E+03 0.173E+03 0.390E+00 0.279E+01 -.640E+01 0.480E+00 -.229E-02 0.411E-03 -.114E-02
-.656E+01 0.151E+02 0.744E+02 0.606E+01 -.166E+02 -.796E+02 0.541E+00 0.151E+01 0.528E+01 0.211E-03 0.344E-03 -.733E-03
-.387E+02 -.478E+02 0.419E+02 0.411E+02 0.512E+02 -.459E+02 -.235E+01 -.340E+01 0.394E+01 0.304E-03 0.354E-04 -.436E-03
-.275E+02 -.365E+02 -.535E+02 0.280E+02 0.381E+02 0.586E+02 -.491E+00 -.159E+01 -.537E+01 0.434E-03 0.632E-03 -.452E-03
-.196E+02 0.743E+02 -.268E+02 0.221E+02 -.793E+02 0.283E+02 -.244E+01 0.496E+01 -.152E+01 -.376E-03 -.698E-03 0.190E-03
0.301E+02 -.864E+00 -.699E+02 -.320E+02 0.336E+01 0.745E+02 0.196E+01 -.253E+01 -.461E+01 -.681E-03 -.540E-03 0.308E-03
0.593E+02 0.394E+02 0.296E+02 -.637E+02 -.404E+02 -.330E+02 0.439E+01 0.967E+00 0.345E+01 -.650E-03 -.448E-03 -.627E-04
-.595E+02 0.855E+01 0.857E+00 0.644E+02 -.101E+02 -.813E+00 -.487E+01 0.150E+01 -.515E-01 -.126E-02 -.284E-03 0.169E-03
0.554E+01 -.375E+02 0.532E+02 -.617E+01 0.400E+02 -.578E+02 0.649E+00 -.252E+01 0.461E+01 -.245E-03 -.845E-03 0.918E-03
0.349E+01 -.466E+02 -.452E+02 -.394E+01 0.500E+02 0.494E+02 0.448E+00 -.333E+01 -.413E+01 -.291E-03 -.973E-03 -.510E-03
0.784E+02 -.154E+02 0.546E+01 -.842E+02 0.150E+02 -.594E+01 0.568E+01 0.380E+00 0.468E+00 -.378E-03 0.127E-03 -.193E-03
0.395E+01 -.550E+02 -.567E+02 -.281E+01 0.578E+02 0.612E+02 -.115E+01 -.288E+01 -.462E+01 -.603E-03 0.427E-03 -.185E-03
0.213E+00 -.548E+02 0.517E+02 0.173E+01 0.575E+02 -.560E+02 -.195E+01 -.277E+01 0.442E+01 -.401E-03 0.318E-03 -.337E-03
-.178E+03 0.138E+03 0.499E+02 0.206E+03 -.151E+03 -.675E+02 -.278E+02 0.127E+02 0.175E+02 -.221E-02 -.367E-02 -.380E-02
0.132E+03 0.162E+03 -.165E+02 -.156E+03 -.197E+03 0.203E+02 0.235E+02 0.351E+02 -.382E+01 0.955E-03 0.136E-02 0.210E-03
0.145E+03 0.577E+02 -.114E+02 -.163E+03 -.867E+02 0.108E+02 0.174E+02 0.289E+02 0.690E+00 -.807E-02 0.916E-03 -.175E-02
-----------------------------------------------------------------------------------------------
-.206E+02 -.612E+02 -.151E+02 0.568E-13 -.853E-13 -.888E-14 0.207E+02 0.612E+02 0.151E+02 -.212E-01 -.702E-02 -.155E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.86025 10.12586 10.64173 0.035901 -0.094276 -0.180005
6.79926 10.98334 9.25964 0.001512 -0.104866 0.100845
7.47667 12.09809 9.57520 -0.069488 0.047150 0.106155
4.96110 7.68480 11.33087 0.019207 0.011768 -0.007388
24.51910 10.17801 9.69695 -0.025745 0.054397 -0.065049
3.73302 11.81737 10.45443 -0.104408 0.153640 0.028336
6.68991 10.68244 8.20539 0.034392 -0.026884 0.162948
7.92822 12.74991 8.82136 0.066130 -0.039453 0.013248
7.57076 12.41286 10.62592 0.068628 0.014723 -0.217808
5.42988 6.73638 11.62077 0.012493 -0.042525 -0.019206
4.58837 8.19462 12.23438 0.002615 -0.040712 -0.005351
4.11059 7.49588 10.65876 0.005553 -0.036940 0.017913
25.59062 9.84932 9.70776 0.016899 -0.024935 -0.005786
24.38880 10.71568 8.72799 0.013683 -0.022193 0.061613
24.43100 10.88032 10.55607 -0.005922 0.022741 0.008335
2.64168 11.74159 10.36441 -0.037300 0.017105 -0.006175
3.97240 12.38293 11.37276 -0.013697 0.000640 -0.085607
4.12787 12.36052 9.57666 -0.005623 -0.032717 0.096652
5.95062 8.47628 10.64902 0.025839 0.209839 -0.061424
23.75506 9.06062 9.81867 0.007149 -0.036699 -0.008439
4.24833 10.48927 10.52224 -0.047819 -0.029804 0.066194
-----------------------------------------------------------------------------------
total drift: 0.001556 -0.008997 -0.015334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6620244286 eV
energy without entropy= -111.6445980984 energy(sigma->0) = -111.65621565
d Force = 0.7322472E-02[ 0.322E-02, 0.114E-01] d Energy = 0.7314952E-02 0.752E-05
d Force = 0.4900328E+00[ 0.503E+00, 0.477E+00] d Ewald = 0.4900347E+00-0.186E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007315 1 .order -0.007322 -0.011422 -0.003223
(g-gl).g = 0.287E-01 g.g = 0.304E-01 gl.gl = 0.497E-01
g(Force) = 0.304E-01 g(Stress)= 0.000E+00 ortho = 0.106E-02
gamma = 0.57624
trial = 0.36836
opt step = 0.51318 (harmonic = 0.51318) maximal distance =0.01090317
next E = -111.662666 (d E = -0.00796)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4399937E-03 (-0.1422423E-01)
number of electron 53.9999947 magnetization 1.7542049
augmentation part 2.3844480 magnetization 0.1787091
free energy = -0.111662461722E+03 energy without entropy= -0.111644498070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1742127E-03 (-0.3398518E-03)
number of electron 53.9999947 magnetization 1.7542270
augmentation part 2.3840013 magnetization 0.1755453
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
0.6639
free energy = -0.111662635935E+03 energy without entropy= -0.111645192652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1908229E-05 (-0.1753469E-04)
number of electron 53.9999947 magnetization 1.7543784
augmentation part 2.3840809 magnetization 0.1746764
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9086
0.9086 0.9086
free energy = -0.111662634027E+03 energy without entropy= -0.111645166813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1864800E-04 (-0.2016005E-04)
number of electron 53.9999947 magnetization 1.7542660
augmentation part 2.3850521 magnetization 0.1875864
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6255
0.8461 0.8461 0.1844
free energy = -0.111662652675E+03 energy without entropy= -0.111643622482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.5491161E-04 (-0.1768216E-05)
number of electron 53.9999947 magnetization 1.7540172
augmentation part 2.3846656 magnetization 0.1830432
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8135
1.1757 1.1757 0.5779 0.3248
free energy = -0.111662597763E+03 energy without entropy= -0.111644141087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1340882E-06 (-0.6885737E-05)
number of electron 53.9999947 magnetization 1.7540172
augmentation part 2.3846656 magnetization 0.1830432
free energy = -0.111662597629E+03 energy without entropy= -0.111645817184E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3638 2 -59.1859 3 -59.4423 4 -59.9698 5 -59.3067
6 -60.0623 7 -42.5829 8 -42.6151 9 -42.5025 10 -42.2534
11 -42.2962 12 -42.1976 13 -42.2119 14 -41.4898 15 -41.5400
16 -42.3145 17 -42.3156 18 -42.2803 19 -81.0171 20 -79.7456
21 -81.0859
E-fermi : -4.6048 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 -25.9526 1.00000
2 -25.4360 1.00000
3 -24.5068 1.00000
4 -19.4622 1.00000
5 -17.4260 1.00000
6 -17.1140 1.00000
7 -15.7547 1.00000
8 -14.6794 1.00000
9 -13.3735 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 -10.8443 1.00000
16 -10.7701 1.00000
17 -10.3992 1.00000
18 -10.3896 1.00000
19 -9.5911 1.00000
20 -9.0424 1.00000
21 -8.1719 1.00000
22 -7.8854 1.00000
23 -7.7457 1.00000
24 -7.4678 1.00000
25 -7.2406 1.00000
26 -6.5035 1.00000
27 -5.4367 1.00000
28 -4.7087 0.88069
29 -2.1025 -0.00000
30 -0.6855 -0.00000
31 -0.5753 -0.00000
32 -0.3527 -0.00000
33 -0.2481 -0.00000
34 -0.1370 -0.00000
35 -0.0986 -0.00000
36 0.1367 -0.00000
37 0.1621 -0.00000
38 0.2133 -0.00000
39 0.2773 -0.00000
40 0.3194 -0.00000
41 0.3295 -0.00000
42 0.3845 -0.00000
43 0.4195 -0.00000
44 0.4486 -0.00000
45 0.4577 -0.00000
46 0.5172 -0.00000
47 0.5442 -0.00000
48 0.5635 -0.00000
49 0.5793 -0.00000
50 0.6150 -0.00000
51 0.6225 -0.00000
52 0.6606 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8607 1.00000
2 -25.3450 1.00000
3 -23.6068 1.00000
4 -19.4196 1.00000
5 -17.3977 1.00000
6 -17.0934 1.00000
7 -15.4255 1.00000
8 -14.6094 1.00000
9 -13.2609 1.00000
10 -12.1088 1.00000
11 -11.9918 1.00000
12 -11.3803 1.00000
13 -11.3257 1.00000
14 -11.0738 1.00000
15 -10.8291 1.00000
16 -10.3343 1.00000
17 -10.3027 1.00000
18 -10.1123 1.00000
19 -9.1577 1.00000
20 -8.8865 1.00000
21 -8.0088 1.00000
22 -7.7842 1.00000
23 -7.6519 1.00000
24 -7.4107 1.00000
25 -7.1455 1.00000
26 -5.0297 1.00523
27 -4.4989 0.11407
28 -3.1715 -0.00000
29 -2.0465 -0.00000
30 -0.6078 -0.00000
31 -0.4591 -0.00000
32 -0.2567 -0.00000
33 -0.1572 -0.00000
34 -0.0637 -0.00000
35 0.0715 -0.00000
36 0.1677 -0.00000
37 0.2319 -0.00000
38 0.2901 -0.00000
39 0.3313 -0.00000
40 0.3435 -0.00000
41 0.4149 -0.00000
42 0.4312 -0.00000
43 0.4795 -0.00000
44 0.4828 -0.00000
45 0.5111 -0.00000
46 0.5538 -0.00000
47 0.5785 -0.00000
48 0.6032 -0.00000
49 0.6102 -0.00000
50 0.6393 -0.00000
51 0.6596 -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 27.541 -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 -1.602 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 -1.602 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 1069.54979 1762.51546 238.85045 229.15066 -386.84557 -296.58966
Hartree 1716.12183 2177.78860 1079.71451 123.17500 -302.44019 -220.43340
E(xc) -214.40166 -213.35837 -214.21583 0.77603 -0.10552 -0.21710
Local -3350.33929 -4482.89790 -1909.94825 -344.61845 684.75223 512.02288
n-local -85.49699 -84.35712 -94.79240 -1.72174 -3.11019 -1.85952
augment 12.97651 12.18200 16.40613 0.21912 0.65464 0.40010
Kinetic 848.06175 824.37840 878.60513 -7.06639 7.21822 6.57638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5839046 -2.8047985 -4.4361128 -0.0857812 0.1236217 -0.1003148
in kB -0.3449894 -0.3744820 -0.5922866 -0.0114531 0.0165053 -0.0133935
external PRESSURE = -0.4372527 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.392E+00 -.120E+01 0.146E+01 -.695E-02 -.524E-02 -.156E-01
-.509E+02 0.362E+02 0.939E+02 0.497E+02 -.387E+02 -.932E+02 0.115E+01 0.222E+01 -.621E+00 0.853E-02 0.631E-02 -.306E-01
-.126E+03 -.132E+03 0.628E+01 0.127E+03 0.133E+03 -.612E+01 -.747E+00 -.546E+00 0.924E-01 0.141E-01 0.265E-01 -.743E-02
0.802E+02 0.160E+03 -.863E+02 -.849E+02 -.164E+03 0.893E+02 0.481E+01 0.432E+01 -.308E+01 -.170E-01 -.196E-01 0.621E-02
-.533E+02 -.111E+03 0.133E+02 0.545E+02 0.115E+03 -.137E+02 -.122E+01 -.424E+01 0.423E+00 -.321E-01 -.609E-01 -.110E-01
0.115E+03 -.166E+03 -.812E+00 -.117E+03 0.173E+03 0.361E+00 0.278E+01 -.639E+01 0.470E+00 -.198E-01 0.192E-01 -.991E-02
-.670E+01 0.152E+02 0.745E+02 0.620E+01 -.167E+02 -.796E+02 0.523E+00 0.152E+01 0.528E+01 -.254E-04 0.207E-03 -.726E-02
-.388E+02 -.478E+02 0.420E+02 0.413E+02 0.511E+02 -.460E+02 -.236E+01 -.341E+01 0.396E+01 0.120E-02 0.482E-02 -.201E-02
-.274E+02 -.366E+02 -.533E+02 0.279E+02 0.382E+02 0.584E+02 -.483E+00 -.161E+01 -.533E+01 0.372E-02 0.496E-02 -.223E-02
-.197E+02 0.743E+02 -.267E+02 0.222E+02 -.793E+02 0.282E+02 -.245E+01 0.496E+01 -.152E+01 -.212E-02 -.389E-02 0.166E-02
0.300E+02 -.882E+00 -.699E+02 -.320E+02 0.338E+01 0.745E+02 0.196E+01 -.254E+01 -.461E+01 -.455E-02 -.426E-02 0.228E-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 -.414E-02 -.274E-02 0.283E-04
-.595E+02 0.856E+01 0.879E+00 0.644E+02 -.101E+02 -.845E+00 -.486E+01 0.150E+01 -.489E-01 -.113E-01 -.383E-02 0.873E-03
0.552E+01 -.375E+02 0.532E+02 -.614E+01 0.400E+02 -.578E+02 0.645E+00 -.251E+01 0.461E+01 -.365E-02 -.850E-02 0.591E-02
0.348E+01 -.466E+02 -.453E+02 -.394E+01 0.500E+02 0.494E+02 0.447E+00 -.334E+01 -.415E+01 -.153E-02 -.959E-02 -.606E-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 -.356E-02 0.131E-02 -.132E-02
0.396E+01 -.550E+02 -.566E+02 -.282E+01 0.579E+02 0.611E+02 -.115E+01 -.288E+01 -.461E+01 -.368E-02 0.372E-02 -.366E-03
0.233E+00 -.548E+02 0.517E+02 0.170E+01 0.575E+02 -.560E+02 -.194E+01 -.277E+01 0.441E+01 -.271E-02 0.307E-02 -.269E-02
-.177E+03 0.138E+03 0.500E+02 0.205E+03 -.151E+03 -.676E+02 -.278E+02 0.126E+02 0.175E+02 -.130E-01 -.510E-01 0.212E-02
0.132E+03 0.162E+03 -.163E+02 -.156E+03 -.197E+03 0.201E+02 0.235E+02 0.351E+02 -.378E+01 0.276E-02 0.122E-01 0.338E-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 -.398E-01 -.314E-03 -.414E-01
-----------------------------------------------------------------------------------------------
-.205E+02 -.611E+02 -.149E+02 0.284E-13 -.568E-13 -.675E-13 0.207E+02 0.611E+02 0.150E+02 -.136E+00 -.876E-01 -.118E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85779 10.12790 10.64102 0.070743 -0.153542 -0.145686
6.79884 10.98461 9.26117 -0.067457 -0.226246 0.051711
7.47730 12.09585 9.57378 -0.007457 0.187161 0.249373
4.96147 7.68337 11.33105 0.050993 0.055112 -0.045503
24.51879 10.17842 9.69763 -0.019288 0.040959 -0.071931
3.73222 11.81717 10.45550 -0.139378 0.197703 0.009055
6.69298 10.68259 8.20744 0.023437 -0.038229 0.146747
7.93005 12.74507 8.82033 0.087852 -0.017461 -0.018201
7.57062 12.41548 10.62557 0.062779 -0.009620 -0.281148
5.43158 6.73543 11.61953 0.015194 -0.042657 -0.015727
4.58945 8.19412 12.23405 0.001579 -0.044499 0.000561
4.11131 7.49493 10.65854 0.002354 -0.040363 0.020707
25.59036 9.84930 9.70757 0.015859 -0.025239 -0.013666
24.38909 10.71563 8.72791 0.015620 -0.027667 0.065087
24.43111 10.88027 10.55590 -0.013914 0.040813 0.023813
2.63989 11.74314 10.36392 -0.007445 0.014046 0.002006
3.97125 12.38517 11.37308 -0.016127 -0.016342 -0.093520
4.12699 12.36103 9.57705 -0.007884 -0.051649 0.112751
5.95079 8.47707 10.64723 -0.005020 0.215895 -0.040848
23.75534 9.06020 9.81818 0.005836 -0.035804 -0.011701
4.24630 10.48933 10.52452 -0.068276 -0.022372 0.056119
-----------------------------------------------------------------------------------
total drift: 0.003281 -0.014548 -0.011991
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6625976289 eV
energy without entropy= -111.6458171841 energy(sigma->0) = -111.65700415
d Force = 0.6444055E-03[ 0.217E-04, 0.127E-02] d Energy = 0.5732004E-03 0.712E-04
d Force = 0.1995281E+00[ 0.201E+00, 0.198E+00] d Ewald = 0.1995282E+00-0.821E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5282533E-02 (-0.1096222E+00)
number of electron 53.9999944 magnetization 1.7512073
augmentation part 2.3868394 magnetization 0.2134904
free energy = -0.111667880296E+03 energy without entropy= -0.111645112435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1196826E-02 (-0.2856032E-02)
number of electron 53.9999945 magnetization 1.7523400
augmentation part 2.3789019 magnetization 0.1410430
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3772
0.3772
free energy = -0.111666683469E+03 energy without entropy= -0.111655008469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1744055E-02 (-0.2977011E-03)
number of electron 53.9999945 magnetization 1.7535194
augmentation part 2.3817433 magnetization 0.1580844
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6731
0.6731 0.6731
free energy = -0.111668427524E+03 energy without entropy= -0.111652508388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1249451E-02 (-0.1745606E-03)
number of electron 53.9999944 magnetization 1.7518593
augmentation part 2.3906452 magnetization 0.2669412
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6221
1.1063 0.3800 0.3800
free energy = -0.111669676974E+03 energy without entropy= -0.111641432088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2188597E-02 (-0.1031792E-03)
number of electron 53.9999945 magnetization 1.7513600
augmentation part 2.3835039 magnetization 0.1808052
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8970
2.0053 0.8451 0.3688 0.3688
free energy = -0.111667488378E+03 energy without entropy= -0.111648858986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1684019E-02 (-0.2765061E-04)
number of electron 53.9999945 magnetization 1.7512389
augmentation part 2.3832760 magnetization 0.1753816
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8548
2.0148 0.8985 0.3679 0.3679 0.6246
free energy = -0.111669172397E+03 energy without entropy= -0.111651076729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1971040E-03 (-0.6520734E-05)
number of electron 53.9999945 magnetization 1.7513375
augmentation part 2.3835970 magnetization 0.1795269
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8044
2.0686 0.9315 0.6521 0.3684 0.3684 0.4377
free energy = -0.111669369501E+03 energy without entropy= -0.111650750997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6300898E-04 (-0.9527644E-06)
number of electron 53.9999945 magnetization 1.7514174
augmentation part 2.3836624 magnetization 0.1805348
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
2.0514 0.8741 0.8741 0.9378 0.6521 0.3680 0.3680
free energy = -0.111669306492E+03 energy without entropy= -0.111650558618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.3344137E-04 (-0.5815070E-06)
number of electron 53.9999945 magnetization 1.7505221
augmentation part 2.3836869 magnetization 0.1798879
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
2.1579 2.1579 2.1049 1.0250 0.3677 0.3677 0.7524 0.6667
free energy = -0.111669273050E+03 energy without entropy= -0.111650499838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9991939E-04 (-0.2681213E-04)
number of electron 53.9999945 magnetization 1.7504526
augmentation part 2.3837715 magnetization 0.1806559
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
2.2562 2.0543 2.0543 0.9846 0.9846 0.3677 0.3677 0.6319 0.6319
free energy = -0.111669372970E+03 energy without entropy= -0.111650496064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 11) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1372134E-03 (-0.4000198E-05)
number of electron 53.9999945 magnetization 1.7503057
augmentation part 2.3835722 magnetization 0.1783902
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
2.3415 1.9634 1.9634 1.2308 1.2308 0.3677 0.3677 0.7875 0.7135 0.6067
free energy = -0.111669510183E+03 energy without entropy= -0.111650920107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 12) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1487884E-04 (-0.7945329E-06)
number of electron 53.9999945 magnetization 1.7502222
augmentation part 2.3834118 magnetization 0.1762808
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
2.0283 2.0283 2.4173 1.4828 1.2508 0.3677 0.3677 0.7918 0.7918 0.6466
0.5895
free energy = -0.111669525062E+03 energy without entropy= -0.111651183301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 13) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1493362E-04 (-0.5401039E-06)
number of electron 53.9999945 magnetization 1.7500670
augmentation part 2.3834613 magnetization 0.1766985
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
2.1235 2.1235 2.4398 1.5285 1.2816 0.3677 0.3677 0.9013 0.9013 0.6933
0.6933 0.6216
free energy = -0.111669539996E+03 energy without entropy= -0.111651124793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2083080E-04 (-0.3679302E-06)
number of electron 53.9999945 magnetization 1.7498949
augmentation part 2.3834908 magnetization 0.1767134
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1771
2.1598 2.1598 2.4484 1.4862 1.4862 1.0380 1.0380 0.3677 0.3677 0.7597
0.7597 0.6299 0.6015
free energy = -0.111669560826E+03 energy without entropy= -0.111651123257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2168117E-04 (-0.8236327E-07)
number of electron 53.9999945 magnetization 1.7497039
augmentation part 2.3834894 magnetization 0.1765118
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
2.1648 2.1648 2.4832 1.7047 1.4359 1.0795 1.0795 0.3677 0.3677 0.8482
0.8482 0.7103 0.6293 0.6293
free energy = -0.111669582508E+03 energy without entropy= -0.111651143649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 16) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2069530E-04 (-0.3537881E-07)
number of electron 53.9999945 magnetization 1.7494512
augmentation part 2.3835013 magnetization 0.1763551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
2.1632 2.1632 2.6620 2.2066 1.4044 1.4044 0.3677 0.3677 1.0318 1.0318
0.9894 0.7454 0.6998 0.6193 0.6193
free energy = -0.111669603203E+03 energy without entropy= -0.111651149810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 17) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2379803E-04 (-0.4119555E-07)
number of electron 53.9999945 magnetization 1.7492469
augmentation part 2.3835088 magnetization 0.1762190
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
3.4775 2.1586 2.1586 2.4325 1.5497 1.5497 0.3677 0.3677 1.0199 1.0199
0.8974 0.8301 0.8301 0.6404 0.6404 0.6086
free energy = -0.111669627001E+03 energy without entropy= -0.111651164860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1642921E-04 (-0.2220557E-07)
number of electron 53.9999945 magnetization 1.7490851
augmentation part 2.3835034 magnetization 0.1759642
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
4.4138 2.1576 2.1576 2.4780 1.5788 1.5788 1.1659 1.1659 0.3677 0.3677
0.9698 0.9085 0.9085 0.7188 0.6236 0.6236 0.6324
free energy = -0.111669643430E+03 energy without entropy= -0.111651192519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1182447E-04 (-0.1703722E-07)
number of electron 53.9999945 magnetization 1.7489963
augmentation part 2.3835045 magnetization 0.1758740
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
4.9295 2.1587 2.1587 2.4758 1.7822 1.7822 1.1067 1.1067 0.3677 0.3677
0.9729 0.9034 0.9034 0.8586 0.7301 0.6312 0.6312 0.6089
free energy = -0.111669655255E+03 energy without entropy= -0.111651204065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6008094E-05 (-0.6306480E-08)
number of electron 53.9999945 magnetization 1.7489963
augmentation part 2.3835045 magnetization 0.1758740
free energy = -0.111669661263E+03 energy without entropy= -0.111651208322E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.4488 4 -59.9909 5 -59.2878
6 -60.0651 7 -42.6194 8 -42.6276 9 -42.5567 10 -42.2679
11 -42.3183 12 -42.2173 13 -42.1799 14 -41.4981 15 -41.5298
16 -42.3239 17 -42.3392 18 -42.2992 19 -81.0244 20 -79.7209
21 -81.0787
E-fermi : -4.5819 XC(G=0): -0.2769 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 -25.4144 1.00000
3 -24.4684 1.00000
4 -19.4777 1.00000
5 -17.4364 1.00000
6 -17.1339 1.00000
7 -15.7432 1.00000
8 -14.7158 1.00000
9 -13.3756 1.00000
10 -12.1569 1.00000
11 -12.0770 1.00000
12 -11.4278 1.00000
13 -11.3618 1.00000
14 -11.1134 1.00000
15 -10.8405 1.00000
16 -10.7413 1.00000
17 -10.4036 1.00000
18 -10.3884 1.00000
19 -9.5654 1.00000
20 -9.0667 1.00000
21 -8.1938 1.00000
22 -7.9030 1.00000
23 -7.7695 1.00000
24 -7.4804 1.00000
25 -7.2542 1.00000
26 -6.4786 1.00000
27 -5.4215 1.00000
28 -4.6834 0.87421
29 -2.1287 -0.00000
30 -0.6926 -0.00000
31 -0.5784 -0.00000
32 -0.3578 -0.00000
33 -0.2501 -0.00000
34 -0.1344 -0.00000
35 -0.1099 -0.00000
36 0.1109 -0.00000
37 0.1459 -0.00000
38 0.1975 -0.00000
39 0.2599 -0.00000
40 0.3060 -0.00000
41 0.3159 -0.00000
42 0.3600 -0.00000
43 0.4059 -0.00000
44 0.4383 -0.00000
45 0.4517 -0.00000
46 0.5045 -0.00000
47 0.5266 -0.00000
48 0.5470 -0.00000
49 0.5607 -0.00000
50 0.5919 -0.00000
51 0.6036 -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 -25.8422 1.00000
2 -25.3238 1.00000
3 -23.5700 1.00000
4 -19.4356 1.00000
5 -17.4085 1.00000
6 -17.1136 1.00000
7 -15.4156 1.00000
8 -14.6466 1.00000
9 -13.2622 1.00000
10 -12.1058 1.00000
11 -12.0071 1.00000
12 -11.3788 1.00000
13 -11.3254 1.00000
14 -11.0758 1.00000
15 -10.8256 1.00000
16 -10.3498 1.00000
17 -10.2930 1.00000
18 -10.0873 1.00000
19 -9.1332 1.00000
20 -8.9118 1.00000
21 -8.0333 1.00000
22 -7.8002 1.00000
23 -7.6745 1.00000
24 -7.4256 1.00000
25 -7.1593 1.00000
26 -5.0138 1.00462
27 -4.4787 0.12118
28 -3.1428 -0.00000
29 -2.0725 -0.00000
30 -0.6090 -0.00000
31 -0.4718 -0.00000
32 -0.2686 -0.00000
33 -0.1658 -0.00000
34 -0.0672 -0.00000
35 0.0568 -0.00000
36 0.1991 -0.00000
37 0.2379 -0.00000
38 0.3055 -0.00000
39 0.3367 -0.00000
40 0.3899 -0.00000
41 0.4209 -0.00000
42 0.4330 -0.00000
43 0.4860 -0.00000
44 0.4990 -0.00000
45 0.5340 -0.00000
46 0.5775 -0.00000
47 0.6079 -0.00000
48 0.6212 -0.00000
49 0.6278 -0.00000
50 0.6749 -0.00000
51 0.6841 -0.00000
52 0.7259 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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
19.674 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
9.129 -4.553 -1.572 -1.354 -1.839 0.616 0.418 0.722
-4.553 2.573 1.109 0.830 1.269 -0.392 -0.204 -0.452
-1.572 1.109 5.122 -0.669 -0.374 -1.624 0.228 0.186
-1.354 0.830 -0.669 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 -1.624 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 1068.95795 1763.46062 237.91777 228.38421 -385.29690 -298.73314
Hartree 1716.66750 2178.08249 1078.07469 122.65077 -301.45490 -221.40821
E(xc) -214.42529 -213.38331 -214.23866 0.77376 -0.09912 -0.21897
Local -3350.63429 -4484.19507 -1906.94800 -343.30847 682.37266 515.03839
n-local -85.52441 -84.27049 -94.88371 -1.67503 -3.17808 -1.94666
augment 12.99478 12.18024 16.40340 0.20661 0.65816 0.40853
Kinetic 848.29343 824.34849 878.85455 -7.16853 7.21873 6.75554
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7261982 -2.8328832 -3.8757935 -0.1366913 0.2205480 -0.1045143
in kB -0.3639877 -0.3782318 -0.5174757 -0.0182503 0.0294464 -0.0139542
external PRESSURE = -0.4198984 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.293E+00 -.105E+01 0.163E+01 -.101E-03 0.167E-03 0.328E-04
-.507E+02 0.355E+02 0.933E+02 0.495E+02 -.378E+02 -.926E+02 0.121E+01 0.226E+01 -.617E+00 -.554E-04 -.815E-05 0.102E-03
-.126E+03 -.132E+03 0.650E+01 0.127E+03 0.132E+03 -.641E+01 -.752E+00 -.569E+00 0.864E-02 -.582E-04 -.589E-04 0.135E-04
0.787E+02 0.160E+03 -.859E+02 -.833E+02 -.164E+03 0.889E+02 0.480E+01 0.434E+01 -.312E+01 -.145E-03 -.865E-04 0.610E-04
-.528E+02 -.111E+03 0.129E+02 0.539E+02 0.115E+03 -.133E+02 -.116E+01 -.428E+01 0.413E+00 0.123E-03 0.279E-03 -.536E-04
0.114E+03 -.166E+03 -.758E+00 -.117E+03 0.172E+03 0.287E+00 0.277E+01 -.640E+01 0.445E+00 0.122E-03 -.247E-03 0.175E-04
-.710E+01 0.153E+02 0.747E+02 0.662E+01 -.169E+02 -.800E+02 0.479E+00 0.153E+01 0.535E+01 -.248E-05 -.691E-06 0.379E-05
-.391E+02 -.474E+02 0.423E+02 0.416E+02 0.507E+02 -.464E+02 -.239E+01 -.337E+01 0.400E+01 0.175E-05 0.238E-05 -.801E-05
-.274E+02 -.371E+02 -.534E+02 0.279E+02 0.388E+02 0.586E+02 -.492E+00 -.168E+01 -.539E+01 -.133E-04 -.183E-04 -.144E-04
-.199E+02 0.741E+02 -.264E+02 0.224E+02 -.791E+02 0.279E+02 -.245E+01 0.495E+01 -.150E+01 -.799E-05 -.443E-04 0.519E-05
0.299E+02 -.817E+00 -.699E+02 -.318E+02 0.332E+01 0.745E+02 0.196E+01 -.255E+01 -.462E+01 -.133E-04 0.884E-06 0.811E-06
0.592E+02 0.394E+02 0.295E+02 -.636E+02 -.404E+02 -.330E+02 0.440E+01 0.968E+00 0.345E+01 -.211E-04 -.190E-04 -.805E-05
-.595E+02 0.860E+01 0.906E+00 0.643E+02 -.101E+02 -.870E+00 -.484E+01 0.150E+01 -.434E-01 0.316E-04 0.318E-04 -.594E-05
0.545E+01 -.375E+02 0.534E+02 -.610E+01 0.400E+02 -.580E+02 0.637E+00 -.252E+01 0.464E+01 0.114E-04 0.376E-04 -.154E-04
0.347E+01 -.466E+02 -.453E+02 -.393E+01 0.500E+02 0.495E+02 0.441E+00 -.335E+01 -.416E+01 0.107E-04 0.412E-04 0.688E-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 0.336E-04 -.195E-04 -.193E-05
0.381E+01 -.552E+02 -.565E+02 -.266E+01 0.581E+02 0.611E+02 -.117E+01 -.291E+01 -.462E+01 0.118E-04 -.373E-04 -.227E-04
0.626E-01 -.547E+02 0.517E+02 0.190E+01 0.574E+02 -.561E+02 -.196E+01 -.276E+01 0.443E+01 0.386E-05 -.269E-04 0.112E-04
-.177E+03 0.139E+03 0.499E+02 0.204E+03 -.152E+03 -.674E+02 -.276E+02 0.127E+02 0.175E+02 -.383E-04 0.172E-03 0.144E-04
0.132E+03 0.162E+03 -.161E+02 -.155E+03 -.197E+03 0.198E+02 0.233E+02 0.351E+02 -.371E+01 -.515E-05 0.866E-04 -.226E-04
0.146E+03 0.576E+02 -.133E+02 -.164E+03 -.865E+02 0.131E+02 0.176E+02 0.289E+02 0.253E+00 0.912E-04 0.552E-04 0.757E-04
-----------------------------------------------------------------------------------------------
-.207E+02 -.613E+02 -.148E+02 0.853E-13 0.114E-12 0.107E-13 0.207E+02 0.613E+02 0.148E+02 -.201E-04 0.306E-03 0.192E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85370 10.12945 10.63666 0.006213 -0.105568 -0.042554
6.79661 10.98309 9.26555 0.019527 -0.090856 0.090990
7.47853 12.09449 9.57542 -0.050007 0.089915 0.102472
4.96326 7.68128 11.33058 0.121962 0.108503 -0.112944
24.51773 10.18010 9.69775 0.024933 -0.079371 -0.053718
3.72777 11.82052 10.45804 -0.127879 0.099336 -0.024691
6.70024 10.68219 8.21480 -0.001372 -0.087421 0.024180
7.93578 12.73405 8.81769 0.100913 0.003154 -0.036116
7.57152 12.42107 10.61941 0.067219 0.026576 -0.119858
5.43564 6.73252 11.61650 0.021587 0.004290 -0.028426
4.59187 8.19216 12.23334 0.007681 -0.046942 0.004485
4.11295 7.49206 10.65846 0.009818 -0.035394 0.020898
25.59008 9.84877 9.70688 -0.015418 -0.004786 -0.007749
24.39004 10.71498 8.72900 -0.003096 0.006250 0.023799
24.43110 10.88095 10.55596 -0.024738 0.047373 0.035600
2.63577 11.74685 10.36286 -0.004157 0.015643 0.014865
3.96838 12.38984 11.37200 -0.016844 -0.000736 -0.038410
4.12488 12.36118 9.58007 0.003793 -0.044540 0.080183
5.95109 8.48295 10.64246 -0.089110 0.015008 0.031420
23.75607 9.05859 9.81687 0.024705 0.022915 -0.008610
4.24052 10.48902 10.53065 -0.075729 0.056650 0.044182
-----------------------------------------------------------------------------------
total drift: -0.000169 -0.005601 -0.004857
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6696612626 eV
energy without entropy= -111.6512083223 energy(sigma->0) = -111.66351028
d Force = 0.6939431E-02[ 0.440E-02, 0.948E-02] d Energy = 0.7063634E-02-0.124E-03
d Force = 0.5792889E+00[ 0.593E+00, 0.565E+00] d Ewald = 0.5792831E+00 0.585E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007064 1 .order -0.006939 -0.009481 -0.004398
(g-gl).g = 0.245E-01 g.g = 0.237E-01 gl.gl = 0.304E-01
g(Force) = 0.237E-01 g(Stress)= 0.000E+00 ortho = 0.150E-03
gamma = 0.80627
trial = 0.39733
opt step = 0.67273 (harmonic = 0.74108) maximal distance =0.01245682
next E = -111.671227 (d E = -0.00863)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9766584E-03 (-0.5266379E-01)
number of electron 53.9999946 magnetization 1.7472369
augmentation part 2.3848776 magnetization 0.1960588
free energy = -0.111670631913E+03 energy without entropy= -0.111649333592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1464650E-03 (-0.1295319E-02)
number of electron 53.9999946 magnetization 1.7478215
augmentation part 2.3806602 magnetization 0.1594959
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4192
0.4192
free energy = -0.111670485448E+03 energy without entropy= -0.111654592543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5689366E-03 (-0.1060342E-03)
number of electron 53.9999946 magnetization 1.7481982
augmentation part 2.3824019 magnetization 0.1697377
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7247
0.8133 0.6361
free energy = -0.111671054385E+03 energy without entropy= -0.111652921453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4034865E-03 (-0.5273550E-04)
number of electron 53.9999946 magnetization 1.7473452
augmentation part 2.3866387 magnetization 0.2221450
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6216
1.0700 0.3974 0.3974
free energy = -0.111671457871E+03 energy without entropy= -0.111647330884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6915096E-03 (-0.2963754E-04)
number of electron 53.9999946 magnetization 1.7469347
augmentation part 2.3830291 magnetization 0.1787705
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8784
1.8822 0.8738 0.3788 0.3788
free energy = -0.111670766361E+03 energy without entropy= -0.111651667019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4641745E-03 (-0.1839396E-04)
number of electron 53.9999946 magnetization 1.7468055
augmentation part 2.3827121 magnetization 0.1732073
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9450
1.8394 1.3454 0.7802 0.3799 0.3799
free energy = -0.111671230536E+03 energy without entropy= -0.111652713777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9812310E-04 (-0.3975646E-05)
number of electron 53.9999946 magnetization 1.7463406
augmentation part 2.3831506 magnetization 0.1782398
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
2.1329 2.1329 1.0095 0.6809 0.3783 0.3783
free energy = -0.111671328659E+03 energy without entropy= -0.111652119324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3327853E-04 (-0.3207305E-05)
number of electron 53.9999946 magnetization 1.7464030
augmentation part 2.3829029 magnetization 0.1755034
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
2.1070 1.3174 1.3174 0.3776 0.3776 0.8431 0.6261
free energy = -0.111671361938E+03 energy without entropy= -0.111652530008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2104348E-04 (-0.3344915E-05)
number of electron 53.9999946 magnetization 1.7464775
augmentation part 2.3829936 magnetization 0.1764558
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0802
2.2209 1.6377 1.6377 0.3778 0.3778 0.9120 0.8272 0.6503
free energy = -0.111671382981E+03 energy without entropy= -0.111652419866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7448011E-06 (-0.2675938E-05)
number of electron 53.9999946 magnetization 1.7464775
augmentation part 2.3829936 magnetization 0.1764558
free energy = -0.111671382236E+03 energy without entropy= -0.111652353068E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.4536 4 -60.0053 5 -59.2751
6 -60.0665 7 -42.6441 8 -42.6352 9 -42.5936 10 -42.2773
11 -42.3327 12 -42.2299 13 -42.1576 14 -41.5107 15 -41.5170
16 -42.3305 17 -42.3560 18 -42.3115 19 -81.0295 20 -79.7006
21 -81.0756
E-fermi : -4.5662 XC(G=0): -0.2709 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 -25.4001 1.00000
3 -24.4397 1.00000
4 -19.4886 1.00000
5 -17.4436 1.00000
6 -17.1472 1.00000
7 -15.7351 1.00000
8 -14.7405 1.00000
9 -13.3773 1.00000
10 -12.1547 1.00000
11 -12.0866 1.00000
12 -11.4270 1.00000
13 -11.3610 1.00000
14 -11.1140 1.00000
15 -10.8378 1.00000
16 -10.7208 1.00000
17 -10.4131 1.00000
18 -10.3810 1.00000
19 -9.5461 1.00000
20 -9.0834 1.00000
21 -8.2094 1.00000
22 -7.9156 1.00000
23 -7.7861 1.00000
24 -7.4890 1.00000
25 -7.2639 1.00000
26 -6.4595 1.00000
27 -5.4092 1.00000
28 -4.6670 0.87217
29 -2.1467 -0.00000
30 -0.7002 -0.00000
31 -0.5866 -0.00000
32 -0.3634 -0.00000
33 -0.2574 -0.00000
34 -0.1388 -0.00000
35 -0.1251 -0.00000
36 0.1116 -0.00000
37 0.1421 -0.00000
38 0.1934 -0.00000
39 0.2560 -0.00000
40 0.2988 -0.00000
41 0.3147 -0.00000
42 0.3472 -0.00000
43 0.3927 -0.00000
44 0.4302 -0.00000
45 0.4421 -0.00000
46 0.4935 -0.00000
47 0.5130 -0.00000
48 0.5442 -0.00000
49 0.5546 -0.00000
50 0.5927 -0.00000
51 0.6062 -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 -25.8303 1.00000
2 -25.3099 1.00000
3 -23.5433 1.00000
4 -19.4469 1.00000
5 -17.4160 1.00000
6 -17.1273 1.00000
7 -15.4089 1.00000
8 -14.6719 1.00000
9 -13.2633 1.00000
10 -12.1040 1.00000
11 -12.0175 1.00000
12 -11.3780 1.00000
13 -11.3252 1.00000
14 -11.0770 1.00000
15 -10.8230 1.00000
16 -10.3603 1.00000
17 -10.2865 1.00000
18 -10.0701 1.00000
19 -9.1151 1.00000
20 -8.9293 1.00000
21 -8.0508 1.00000
22 -7.8118 1.00000
23 -7.6904 1.00000
24 -7.4359 1.00000
25 -7.1692 1.00000
26 -5.0018 1.00432
27 -4.4639 0.12351
28 -3.1241 -0.00000
29 -2.0902 -0.00000
30 -0.6043 -0.00000
31 -0.4680 -0.00000
32 -0.2572 -0.00000
33 -0.1520 -0.00000
34 -0.0526 -0.00000
35 0.0630 -0.00000
36 0.2069 -0.00000
37 0.2601 -0.00000
38 0.3172 -0.00000
39 0.3457 -0.00000
40 0.3946 -0.00000
41 0.4451 -0.00000
42 0.4652 -0.00000
43 0.5050 -0.00000
44 0.5248 -0.00000
45 0.5513 -0.00000
46 0.6045 -0.00000
47 0.6315 -0.00000
48 0.6423 -0.00000
49 0.6500 -0.00000
50 0.6858 -0.00000
51 0.7015 -0.00000
52 0.7357 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 15.168
total augmentation occupancy for first ion, spin component: 1
9.185 -4.584 -1.595 -1.357 -1.812 0.625 0.418 0.713
-4.584 2.588 1.123 0.830 1.253 -0.398 -0.204 -0.447
-1.595 1.123 5.163 -0.674 -0.371 -1.640 0.230 0.185
-1.357 0.830 -0.674 2.643 -0.502 0.229 -0.599 0.167
-1.812 1.253 -0.371 -0.502 4.877 0.184 0.167 -1.521
0.625 -0.398 -1.640 0.229 0.184 0.549 -0.070 -0.076
0.418 -0.204 0.230 -0.599 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 1068.55685 1764.09326 237.26811 227.84523 -384.20607 -300.23132
Hartree 1716.96146 2178.38624 1077.02797 122.27842 -300.68478 -222.18213
E(xc) -214.44168 -213.40079 -214.25565 0.77158 -0.09360 -0.22238
Local -3350.73611 -4485.20063 -1905.00764 -342.39835 680.49255 517.39252
n-local -85.51848 -84.18846 -94.92508 -1.64360 -3.24972 -1.95499
augment 12.99888 12.17635 16.39643 0.19932 0.67356 0.39387
Kinetic 848.39632 824.32236 879.02279 -7.22466 7.35034 6.71106
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8386155 -2.8675168 -3.5289224 -0.1720767 0.2822839 -0.0933668
in kB -0.3789971 -0.3828559 -0.4711633 -0.0229748 0.0376891 -0.0124658
external PRESSURE = -0.4110054 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.205E+00 -.946E+00 0.170E+01 0.116E-02 -.112E-02 -.194E-02
-.505E+02 0.350E+02 0.930E+02 0.494E+02 -.373E+02 -.922E+02 0.125E+01 0.230E+01 -.617E+00 0.140E-02 -.103E-02 0.209E-03
-.126E+03 -.131E+03 0.666E+01 0.127E+03 0.132E+03 -.661E+01 -.758E+00 -.586E+00 -.509E-01 0.210E-02 -.527E-03 0.273E-03
0.776E+02 0.160E+03 -.856E+02 -.822E+02 -.164E+03 0.886E+02 0.479E+01 0.436E+01 -.315E+01 -.110E-02 -.336E-02 0.175E-03
-.524E+02 -.111E+03 0.126E+02 0.535E+02 0.115E+03 -.130E+02 -.112E+01 -.430E+01 0.401E+00 -.830E-04 0.188E-02 0.386E-02
0.114E+03 -.165E+03 -.718E+00 -.117E+03 0.172E+03 0.239E+00 0.277E+01 -.640E+01 0.428E+00 -.649E-03 0.860E-03 -.163E-03
-.738E+01 0.153E+02 0.749E+02 0.691E+01 -.170E+02 -.803E+02 0.447E+00 0.154E+01 0.539E+01 0.212E-03 -.205E-03 0.158E-03
-.393E+02 -.471E+02 0.425E+02 0.419E+02 0.504E+02 -.466E+02 -.241E+01 -.334E+01 0.402E+01 0.248E-03 -.172E-03 0.313E-03
-.274E+02 -.374E+02 -.534E+02 0.279E+02 0.392E+02 0.588E+02 -.499E+00 -.172E+01 -.544E+01 0.325E-03 -.144E-03 -.668E-03
-.200E+02 0.740E+02 -.263E+02 0.225E+02 -.789E+02 0.277E+02 -.245E+01 0.495E+01 -.149E+01 -.144E-03 -.686E-03 0.795E-04
0.298E+02 -.769E+00 -.699E+02 -.317E+02 0.328E+01 0.745E+02 0.196E+01 -.256E+01 -.463E+01 -.150E-03 -.548E-03 0.154E-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 -.117E-03 -.561E-03 -.152E-03
-.594E+02 0.863E+01 0.919E+00 0.642E+02 -.101E+02 -.888E+00 -.483E+01 0.151E+01 -.409E-01 0.263E-03 0.173E-03 -.102E-03
0.541E+01 -.375E+02 0.534E+02 -.606E+01 0.400E+02 -.581E+02 0.632E+00 -.253E+01 0.467E+01 0.209E-03 0.436E-03 -.578E-04
0.345E+01 -.466E+02 -.453E+02 -.392E+01 0.500E+02 0.496E+02 0.436E+00 -.335E+01 -.417E+01 -.268E-03 0.313E-03 0.203E-03
0.783E+02 -.155E+02 0.591E+01 -.839E+02 0.151E+02 -.640E+01 0.567E+01 0.368E+00 0.513E+00 0.382E-03 0.199E-03 -.630E-04
0.372E+01 -.553E+02 -.564E+02 -.255E+01 0.583E+02 0.610E+02 -.118E+01 -.293E+01 -.463E+01 -.191E-03 0.107E-03 -.504E-03
-.534E-01 -.546E+02 0.518E+02 0.204E+01 0.573E+02 -.562E+02 -.197E+01 -.276E+01 0.444E+01 -.143E-03 0.164E-03 0.112E-03
-.176E+03 0.139E+03 0.499E+02 0.203E+03 -.152E+03 -.673E+02 -.275E+02 0.128E+02 0.175E+02 0.189E-02 0.608E-02 -.642E-02
0.131E+03 0.162E+03 -.160E+02 -.155E+03 -.197E+03 0.196E+02 0.232E+02 0.351E+02 -.366E+01 0.107E-02 -.581E-03 0.268E-03
0.147E+03 0.574E+02 -.143E+02 -.165E+03 -.862E+02 0.143E+02 0.177E+02 0.289E+02 0.231E-01 -.271E-02 -.156E-02 0.262E-02
-----------------------------------------------------------------------------------------------
-.208E+02 -.613E+02 -.146E+02 0.568E-13 0.000E+00 -.355E-13 0.208E+02 0.613E+02 0.146E+02 0.370E-02 -.283E-03 -.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.85086 10.13053 10.63364 -0.036193 -0.060308 0.028844
6.79507 10.98203 9.26859 0.080155 0.003406 0.117849
7.47938 12.09354 9.57656 -0.080924 0.019552 -0.004255
4.96450 7.67982 11.33025 0.169456 0.144292 -0.159233
24.51700 10.18127 9.69784 0.055738 -0.156410 -0.021547
3.72469 11.82284 10.45981 -0.119237 0.028961 -0.049893
6.70527 10.68192 8.21990 -0.017515 -0.121331 -0.060200
7.93975 12.72641 8.81587 0.108670 0.015556 -0.046255
7.57214 12.42495 10.61513 0.069898 0.053351 -0.005341
5.43845 6.73050 11.61439 0.025588 0.036821 -0.036753
4.59354 8.19080 12.23285 0.012111 -0.048503 0.007493
4.11408 7.49007 10.65841 0.015142 -0.031921 0.021650
25.58988 9.84840 9.70641 -0.036106 0.007352 -0.009097
24.39069 10.71453 8.72975 -0.013947 0.026085 -0.008674
24.43108 10.88142 10.55601 -0.033691 0.055482 0.041827
2.63292 11.74942 10.36212 -0.002066 0.016175 0.024331
3.96640 12.39307 11.37125 -0.016858 0.009955 0.000860
4.12342 12.36128 9.58217 0.011983 -0.040094 0.057815
5.95130 8.48703 10.63916 -0.145649 -0.125849 0.079250
23.75658 9.05748 9.81597 0.034549 0.057428 -0.011244
4.23650 10.48880 10.53490 -0.081105 0.109999 0.032572
-----------------------------------------------------------------------------------
total drift: 0.001314 0.004184 -0.009407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6713822362 eV
energy without entropy= -111.6523530682 energy(sigma->0) = -111.66503918
d Force = 0.1829192E-02[ 0.610E-03, 0.305E-02] d Energy = 0.1720974E-02 0.108E-03
d Force = 0.4181668E+00[ 0.425E+00, 0.411E+00] d Ewald = 0.4181649E+00 0.193E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3613829E-02 (-0.6458094E-01)
number of electron 53.9999957 magnetization 1.7432105
augmentation part 2.3880286 magnetization 0.2150282
free energy = -0.111674996810E+03 energy without entropy= -0.111651386878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1768268E-02 (-0.1936860E-02)
number of electron 53.9999958 magnetization 1.7446201
augmentation part 2.3795459 magnetization 0.1177888
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2990
0.2990
free energy = -0.111673228542E+03 energy without entropy= -0.111664206715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1080850E-02 (-0.2894370E-03)
number of electron 53.9999957 magnetization 1.7459042
augmentation part 2.3826916 magnetization 0.1441497
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5280
0.5280 0.5280
free energy = -0.111674309392E+03 energy without entropy= -0.111659499736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1062710E-02 (-0.1490974E-03)
number of electron 53.9999957 magnetization 1.7445304
augmentation part 2.3903261 magnetization 0.2377305
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6021
1.0470 0.3796 0.3796
free energy = -0.111675372103E+03 energy without entropy= -0.111649482839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4205622E-03 (-0.6748162E-04)
number of electron 53.9999957 magnetization 1.7443985
augmentation part 2.3847402 magnetization 0.1708665
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8671
1.8496 0.8822 0.3682 0.3682
free energy = -0.111674951541E+03 energy without entropy= -0.111656746493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8032633E-03 (-0.1699087E-04)
number of electron 53.9999957 magnetization 1.7441711
augmentation part 2.3853684 magnetization 0.1763072
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
2.2139 0.9463 0.7741 0.3689 0.3689
free energy = -0.111675754804E+03 energy without entropy= -0.111656762733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6717364E-04 (-0.4328434E-05)
number of electron 53.9999957 magnetization 1.7438771
augmentation part 2.3857342 magnetization 0.1802593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9566
2.3396 0.3678 0.3678 0.9862 0.9862 0.6922
free energy = -0.111675821977E+03 energy without entropy= -0.111656282108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2760338E-04 (-0.1714692E-05)
number of electron 53.9999957 magnetization 1.7438403
augmentation part 2.3853162 magnetization 0.1754095
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8792
2.2698 0.3677 0.3677 0.8707 0.8707 0.7385 0.6692
free energy = -0.111675849581E+03 energy without entropy= -0.111656945258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1815390E-04 (-0.1266373E-05)
number of electron 53.9999957 magnetization 1.7438434
augmentation part 2.3854025 magnetization 0.1763530
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8212
2.2604 0.8273 0.8273 0.6786 0.3677 0.3677 0.6205 0.6205
free energy = -0.111675867735E+03 energy without entropy= -0.111656830326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1756895E-05 (-0.9027563E-07)
number of electron 53.9999957 magnetization 1.7438434
augmentation part 2.3854025 magnetization 0.1763530
free energy = -0.111675865978E+03 energy without entropy= -0.111656800316E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3625 2 -59.1956 3 -59.4663 4 -60.0049 5 -59.2685
6 -60.0643 7 -42.6333 8 -42.6272 9 -42.6244 10 -42.2498
11 -42.3037 12 -42.2112 13 -42.1668 14 -41.4831 15 -41.4809
16 -42.3609 17 -42.3550 18 -42.3338 19 -81.0592 20 -79.6928
21 -81.0741
E-fermi : -4.5594 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 -24.4551 1.00000
4 -19.5099 1.00000
5 -17.4503 1.00000
6 -17.1460 1.00000
7 -15.7172 1.00000
8 -14.7550 1.00000
9 -13.3916 1.00000
10 -12.1832 1.00000
11 -12.0926 1.00000
12 -11.4336 1.00000
13 -11.3734 1.00000
14 -11.1243 1.00000
15 -10.8468 1.00000
16 -10.7260 1.00000
17 -10.4366 1.00000
18 -10.3608 1.00000
19 -9.5458 1.00000
20 -9.0953 1.00000
21 -8.1987 1.00000
22 -7.9130 1.00000
23 -7.8049 1.00000
24 -7.5018 1.00000
25 -7.2657 1.00000
26 -6.4461 1.00000
27 -5.3942 1.00000
28 -4.6597 0.87072
29 -2.1595 -0.00000
30 -0.6991 -0.00000
31 -0.5774 -0.00000
32 -0.3656 -0.00000
33 -0.2487 -0.00000
34 -0.1280 -0.00000
35 -0.1088 -0.00000
36 0.0972 -0.00000
37 0.1402 -0.00000
38 0.1941 -0.00000
39 0.2478 -0.00000
40 0.2883 -0.00000
41 0.3186 -0.00000
42 0.3462 -0.00000
43 0.4048 -0.00000
44 0.4292 -0.00000
45 0.4434 -0.00000
46 0.4816 -0.00000
47 0.5052 -0.00000
48 0.5366 -0.00000
49 0.5515 -0.00000
50 0.5799 -0.00000
51 0.5830 -0.00000
52 0.6193 -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 -23.5625 1.00000
4 -19.4685 1.00000
5 -17.4223 1.00000
6 -17.1258 1.00000
7 -15.3905 1.00000
8 -14.6864 1.00000
9 -13.2787 1.00000
10 -12.1330 1.00000
11 -12.0235 1.00000
12 -11.3870 1.00000
13 -11.3347 1.00000
14 -11.0867 1.00000
15 -10.8316 1.00000
16 -10.3835 1.00000
17 -10.2654 1.00000
18 -10.0749 1.00000
19 -9.1151 1.00000
20 -8.9424 1.00000
21 -8.0413 1.00000
22 -7.8108 1.00000
23 -7.7106 1.00000
24 -7.4478 1.00000
25 -7.1711 1.00000
26 -4.9892 1.00480
27 -4.4574 0.12448
28 -3.1170 -0.00000
29 -2.1026 -0.00000
30 -0.6066 -0.00000
31 -0.4622 -0.00000
32 -0.2669 -0.00000
33 -0.1474 -0.00000
34 -0.0479 -0.00000
35 0.0686 -0.00000
36 0.2085 -0.00000
37 0.2674 -0.00000
38 0.3237 -0.00000
39 0.3499 -0.00000
40 0.3991 -0.00000
41 0.4406 -0.00000
42 0.4571 -0.00000
43 0.5046 -0.00000
44 0.5310 -0.00000
45 0.5604 -0.00000
46 0.6110 -0.00000
47 0.6313 -0.00000
48 0.6469 -0.00000
49 0.6560 -0.00000
50 0.6911 -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 27.460 -0.010 -0.009 -0.007 -0.018 -0.016 -0.013
27.460 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
9.189 -4.585 -1.601 -1.355 -1.774 0.628 0.416 0.698
-4.585 2.588 1.128 0.828 1.230 -0.400 -0.202 -0.439
-1.601 1.128 5.181 -0.678 -0.363 -1.646 0.231 0.183
-1.355 0.828 -0.678 2.645 -0.520 0.230 -0.599 0.173
-1.774 1.230 -0.363 -0.520 4.863 0.182 0.173 -1.515
0.628 -0.400 -1.646 0.230 0.182 0.551 -0.071 -0.076
0.416 -0.202 0.231 -0.599 0.173 -0.071 0.159 -0.049
0.698 -0.439 0.183 0.173 -1.515 -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 1069.98312 1766.05685 235.31913 228.86666 -384.43832 -302.10479
Hartree 1717.75659 2179.32913 1076.31124 121.84331 -300.14427 -222.49293
E(xc) -214.47123 -213.43477 -214.29446 0.77647 -0.09541 -0.22512
Local -3352.80386 -4487.94599 -1902.57237 -342.65301 680.03915 519.28734
n-local -85.64990 -84.21868 -94.98638 -1.65429 -3.24939 -1.99601
augment 13.01457 12.17984 16.40793 0.19771 0.67306 0.41166
Kinetic 848.53896 824.38735 879.41254 -7.31363 7.36531 6.96409
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6875985 -2.7021400 -3.4582350 0.0632273 0.1501174 -0.1557640
in kB -0.3588341 -0.3607756 -0.4617255 0.0084418 0.0200429 -0.0207968
external PRESSURE = -0.3937784 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.468E-01 -.961E+00 0.171E+01 0.381E-02 0.169E-03 -.287E-02
-.506E+02 0.351E+02 0.926E+02 0.494E+02 -.375E+02 -.919E+02 0.121E+01 0.229E+01 -.689E+00 0.320E-02 -.102E-02 0.138E-02
-.126E+03 -.132E+03 0.703E+01 0.127E+03 0.132E+03 -.703E+01 -.701E+00 -.582E+00 -.947E-01 0.225E-02 -.144E-02 0.966E-03
0.779E+02 0.161E+03 -.861E+02 -.826E+02 -.165E+03 0.893E+02 0.476E+01 0.434E+01 -.313E+01 0.506E-02 0.110E-02 -.454E-02
-.527E+02 -.111E+03 0.125E+02 0.539E+02 0.116E+03 -.129E+02 -.116E+01 -.423E+01 0.433E+00 0.563E-03 -.261E-02 -.566E-02
0.114E+03 -.165E+03 -.447E+00 -.117E+03 0.172E+03 -.582E-02 0.285E+01 -.640E+01 0.476E+00 0.616E-03 0.819E-03 -.218E-02
-.756E+01 0.154E+02 0.747E+02 0.712E+01 -.170E+02 -.801E+02 0.426E+00 0.153E+01 0.535E+01 0.571E-03 -.341E-03 0.114E-03
-.396E+02 -.467E+02 0.426E+02 0.421E+02 0.499E+02 -.466E+02 -.244E+01 -.328E+01 0.401E+01 0.426E-03 -.287E-03 0.254E-03
-.275E+02 -.376E+02 -.533E+02 0.280E+02 0.395E+02 0.589E+02 -.522E+00 -.177E+01 -.546E+01 0.362E-03 -.380E-03 -.629E-03
-.199E+02 0.740E+02 -.263E+02 0.224E+02 -.789E+02 0.277E+02 -.241E+01 0.493E+01 -.148E+01 0.889E-03 0.196E-03 -.771E-03
0.298E+02 -.498E+00 -.699E+02 -.317E+02 0.295E+01 0.745E+02 0.196E+01 -.251E+01 -.461E+01 0.847E-03 0.181E-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 0.911E-03 0.198E-03 -.891E-03
-.595E+02 0.858E+01 0.926E+00 0.644E+02 -.101E+02 -.889E+00 -.486E+01 0.151E+01 -.391E-01 0.264E-04 -.338E-03 -.193E-03
0.543E+01 -.376E+02 0.534E+02 -.607E+01 0.401E+02 -.580E+02 0.634E+00 -.253E+01 0.465E+01 -.219E-03 -.337E-03 -.485E-03
0.351E+01 -.466E+02 -.452E+02 -.397E+01 0.499E+02 0.493E+02 0.439E+00 -.333E+01 -.411E+01 0.242E-03 -.622E-04 -.119E-03
0.784E+02 -.155E+02 0.599E+01 -.842E+02 0.151E+02 -.649E+01 0.571E+01 0.373E+00 0.519E+00 0.861E-03 0.313E-03 -.409E-03
0.355E+01 -.554E+02 -.563E+02 -.239E+01 0.583E+02 0.610E+02 -.120E+01 -.293E+01 -.463E+01 0.190E-03 0.101E-03 -.936E-03
-.333E+00 -.546E+02 0.519E+02 0.237E+01 0.573E+02 -.563E+02 -.201E+01 -.277E+01 0.446E+01 0.189E-03 -.801E-04 0.528E-04
-.176E+03 0.138E+03 0.507E+02 0.204E+03 -.151E+03 -.683E+02 -.277E+02 0.125E+02 0.176E+02 0.100E-02 0.290E-03 -.487E-02
0.132E+03 0.162E+03 -.160E+02 -.155E+03 -.197E+03 0.196E+02 0.233E+02 0.352E+02 -.367E+01 0.170E-02 -.126E-02 -.143E-02
0.147E+03 0.573E+02 -.152E+02 -.164E+03 -.861E+02 0.155E+02 0.177E+02 0.288E+02 -.247E+00 -.118E-02 0.424E-02 -.143E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.612E+02 -.144E+02 -.284E-13 0.142E-13 -.355E-13 0.205E+02 0.612E+02 0.144E+02 0.223E-01 -.547E-03 -.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84780 10.13008 10.63185 -0.107036 -0.021074 0.100545
6.79558 10.98125 9.27360 0.040918 -0.054793 -0.032780
7.47830 12.09321 9.57738 0.009367 0.085392 -0.092257
4.96919 7.68181 11.32652 0.026261 0.000494 -0.025526
24.51762 10.17880 9.69744 0.017490 0.007043 0.020489
3.71962 11.82533 10.46013 -0.011085 -0.000407 0.021130
6.70892 10.67904 8.22268 -0.012209 -0.106045 0.011087
7.94531 12.72062 8.81339 0.068578 -0.018561 -0.007252
7.57416 12.42922 10.61159 0.061301 0.073837 0.074059
5.44127 6.72968 11.61190 0.019414 0.085142 -0.054784
4.59515 8.18865 12.23262 0.035878 -0.061310 -0.035669
4.11532 7.48777 10.65883 0.031026 -0.020348 0.021395
25.58894 9.84827 9.70583 0.022841 -0.008350 -0.001459
24.39091 10.71473 8.73017 -0.010200 0.019034 -0.007155
24.43034 10.88300 10.55696 -0.016167 -0.013390 -0.022272
2.63059 11.75184 10.36206 -0.080896 0.017772 0.016168
3.96443 12.39588 11.37067 -0.037159 0.014525 0.002689
4.12251 12.36049 9.58511 0.017968 -0.006445 -0.003376
5.94829 8.48756 10.63824 -0.046552 -0.055798 -0.004535
23.75774 9.05784 9.81500 -0.008789 -0.012775 0.000818
4.23151 10.49103 10.53902 -0.020949 0.076058 0.018685
-----------------------------------------------------------------------------------
total drift: 0.002117 -0.000923 -0.000877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6758659779 eV
energy without entropy= -111.6568003157 energy(sigma->0) = -111.66951076
d Force = 0.4504942E-02[ 0.232E-02, 0.669E-02] d Energy = 0.4483742E-02 0.212E-04
d Force =-0.1440916E+01[-0.144E+01,-0.144E+01] d Ewald =-0.1440902E+01-0.140E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004484 1 .order -0.004505 -0.006691 -0.002319
(g-gl).g = 0.116E-01 g.g = 0.137E-01 gl.gl = 0.237E-01
g(Force) = 0.137E-01 g(Stress)= 0.000E+00 ortho = 0.222E-02
gamma = 0.48885
trial = 0.45241
opt step = 0.69227 (harmonic = 0.69227) maximal distance =0.00850872
next E = -111.676502 (d E = -0.00512)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3483749E-03 (-0.1816162E-01)
number of electron 53.9999964 magnetization 1.7420412
augmentation part 2.3880687 magnetization 0.1966870
free energy = -0.111676216110E+03 energy without entropy= -0.111654676636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5697122E-03 (-0.5517148E-03)
number of electron 53.9999964 magnetization 1.7427833
augmentation part 2.3834746 magnetization 0.1441297
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2982
0.2982
free energy = -0.111675646397E+03 energy without entropy= -0.111661741385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2846156E-03 (-0.8348852E-04)
number of electron 53.9999964 magnetization 1.7433423
augmentation part 2.3853083 magnetization 0.1599265
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5313
0.5313 0.5313
free energy = -0.111675931013E+03 energy without entropy= -0.111658964548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3749880E-03 (-0.4301617E-04)
number of electron 53.9999964 magnetization 1.7426149
augmentation part 2.3890104 magnetization 0.2053206
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5800
0.9577 0.3911 0.3911
free energy = -0.111676306001E+03 energy without entropy= -0.111653863865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9462764E-04 (-0.1870281E-04)
number of electron 53.9999964 magnetization 1.7424972
augmentation part 2.3862223 magnetization 0.1718001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7587
1.1435 1.1435 0.3738 0.3738
free energy = -0.111676211373E+03 energy without entropy= -0.111657754616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2167800E-03 (-0.9646572E-05)
number of electron 53.9999964 magnetization 1.7423051
augmentation part 2.3865400 magnetization 0.1745055
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9307
1.5630 1.5630 0.7772 0.3750 0.3750
free energy = -0.111676428153E+03 energy without entropy= -0.111657567438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3273652E-04 (-0.3761404E-05)
number of electron 53.9999964 magnetization 1.7418614
augmentation part 2.3867652 magnetization 0.1767854
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
2.0798 2.0798 0.3744 0.3744 0.9315 0.7410
free energy = -0.111676460890E+03 energy without entropy= -0.111657254327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2060911E-04 (-0.2378027E-05)
number of electron 53.9999964 magnetization 1.7419343
augmentation part 2.3863928 magnetization 0.1724324
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9814
1.6712 1.4410 1.4410 0.3738 0.3738 0.9276 0.6415
free energy = -0.111676481499E+03 energy without entropy= -0.111657866642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2722704E-04 (-0.3548395E-05)
number of electron 53.9999964 magnetization 1.7419893
augmentation part 2.3866419 magnetization 0.1752628
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0519
2.0699 1.5720 1.5720 0.3738 0.3738 0.8849 0.8849 0.6837
free energy = -0.111676508726E+03 energy without entropy= -0.111657511279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 10) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3904510E-05 (-0.2089987E-05)
number of electron 53.9999964 magnetization 1.7419893
augmentation part 2.3866419 magnetization 0.1752628
free energy = -0.111676512631E+03 energy without entropy= -0.111657392413E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3703 2 -59.2031 3 -59.4738 4 -60.0047 5 -59.2652
6 -60.0633 7 -42.6285 8 -42.6240 9 -42.6419 10 -42.2348
11 -42.2875 12 -42.2007 13 -42.1724 14 -41.4824 15 -41.4480
16 -42.3775 17 -42.3546 18 -42.3459 19 -81.0761 20 -79.6896
21 -81.0730
E-fermi : -4.5563 XC(G=0): -0.2725 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9572 1.00000
2 -25.4565 1.00000
3 -24.4641 1.00000
4 -19.5221 1.00000
5 -17.4542 1.00000
6 -17.1453 1.00000
7 -15.7080 1.00000
8 -14.7636 1.00000
9 -13.3998 1.00000
10 -12.1986 1.00000
11 -12.0964 1.00000
12 -11.4376 1.00000
13 -11.3803 1.00000
14 -11.1297 1.00000
15 -10.8518 1.00000
16 -10.7293 1.00000
17 -10.4499 1.00000
18 -10.3502 1.00000
19 -9.5462 1.00000
20 -9.1021 1.00000
21 -8.1931 1.00000
22 -7.9116 1.00000
23 -7.8153 1.00000
24 -7.5092 1.00000
25 -7.2666 1.00000
26 -6.4397 1.00000
27 -5.3867 1.00000
28 -4.6562 0.86975
29 -2.1672 -0.00000
30 -0.6989 -0.00000
31 -0.5747 -0.00000
32 -0.3672 -0.00000
33 -0.2457 -0.00000
34 -0.1247 -0.00000
35 -0.1007 -0.00000
36 0.0973 -0.00000
37 0.1443 -0.00000
38 0.1964 -0.00000
39 0.2488 -0.00000
40 0.2913 -0.00000
41 0.3203 -0.00000
42 0.3505 -0.00000
43 0.4100 -0.00000
44 0.4336 -0.00000
45 0.4471 -0.00000
46 0.4892 -0.00000
47 0.5101 -0.00000
48 0.5383 -0.00000
49 0.5554 -0.00000
50 0.5807 -0.00000
51 0.5843 -0.00000
52 0.6217 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8670 1.00000
2 -25.3668 1.00000
3 -23.5735 1.00000
4 -19.4809 1.00000
5 -17.4259 1.00000
6 -17.1250 1.00000
7 -15.3810 1.00000
8 -14.6949 1.00000
9 -13.2875 1.00000
10 -12.1486 1.00000
11 -12.0273 1.00000
12 -11.3924 1.00000
13 -11.3398 1.00000
14 -11.0918 1.00000
15 -10.8365 1.00000
16 -10.3967 1.00000
17 -10.2546 1.00000
18 -10.0776 1.00000
19 -9.1157 1.00000
20 -8.9497 1.00000
21 -8.0364 1.00000
22 -7.8104 1.00000
23 -7.7217 1.00000
24 -7.4546 1.00000
25 -7.1721 1.00000
26 -4.9831 1.00507
27 -4.4546 0.12519
28 -3.1139 -0.00000
29 -2.1102 -0.00000
30 -0.6091 -0.00000
31 -0.4641 -0.00000
32 -0.2728 -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 0.3979 -0.00000
41 0.4304 -0.00000
42 0.4532 -0.00000
43 0.4977 -0.00000
44 0.5150 -0.00000
45 0.5546 -0.00000
46 0.6016 -0.00000
47 0.6251 -0.00000
48 0.6424 -0.00000
49 0.6508 -0.00000
50 0.6833 -0.00000
51 0.6969 -0.00000
52 0.7330 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.001
27.544 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 8.127 -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 8.127 -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
9.191 -4.586 -1.605 -1.354 -1.754 0.629 0.415 0.690
-4.586 2.588 1.131 0.827 1.218 -0.401 -0.201 -0.434
-1.605 1.131 5.190 -0.680 -0.359 -1.650 0.231 0.181
-1.354 0.827 -0.680 2.645 -0.529 0.231 -0.599 0.176
-1.754 1.218 -0.359 -0.529 4.856 0.180 0.176 -1.512
0.629 -0.401 -1.650 0.231 0.180 0.552 -0.071 -0.075
0.415 -0.201 0.231 -0.599 0.176 -0.071 0.159 -0.050
0.690 -0.434 0.181 0.176 -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 1070.73533 1767.10035 234.28466 229.41041 -384.56345 -303.09465
Hartree 1718.18211 2179.83291 1075.91409 121.60768 -299.78260 -222.74314
E(xc) -214.48666 -213.45190 -214.31481 0.77874 -0.09390 -0.23006
Local -3353.89533 -4489.42274 -1901.24489 -342.77177 679.62630 520.51472
n-local -85.71575 -84.23906 -95.01449 -1.65402 -3.28019 -1.97380
augment 13.02255 12.18478 16.41273 0.19483 0.68714 0.39821
Kinetic 848.61171 824.45015 879.60406 -7.37588 7.50736 6.92127
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6018897 -2.6013693 -3.4144985 0.1899882 0.1006552 -0.2074530
in kB -0.3473907 -0.3473212 -0.4558860 0.0253662 0.0134390 -0.0276980
external PRESSURE = -0.3835327 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.668E+02 0.110E+03 0.509E+02 0.652E+02 -.364E-01 -.968E+00 0.172E+01 0.268E-02 0.146E-02 -.115E-02
-.506E+02 0.352E+02 0.923E+02 0.494E+02 -.375E+02 -.917E+02 0.119E+01 0.228E+01 -.728E+00 0.130E-02 -.130E-02 0.254E-02
-.126E+03 -.132E+03 0.723E+01 0.126E+03 0.133E+03 -.725E+01 -.670E+00 -.580E+00 -.118E+00 0.493E-03 -.233E-02 0.131E-02
0.781E+02 0.161E+03 -.864E+02 -.829E+02 -.166E+03 0.896E+02 0.474E+01 0.433E+01 -.312E+01 0.374E-02 0.244E-02 -.304E-02
-.529E+02 -.112E+03 0.124E+02 0.541E+02 0.116E+03 -.128E+02 -.119E+01 -.420E+01 0.436E+00 0.281E-02 0.340E-02 0.339E-02
0.114E+03 -.165E+03 -.305E+00 -.117E+03 0.172E+03 -.136E+00 0.288E+01 -.640E+01 0.502E+00 0.280E-02 -.182E-02 -.105E-02
-.766E+01 0.154E+02 0.747E+02 0.723E+01 -.170E+02 -.799E+02 0.416E+00 0.153E+01 0.533E+01 0.337E-03 -.179E-03 0.542E-03
-.397E+02 -.465E+02 0.426E+02 0.422E+02 0.497E+02 -.466E+02 -.245E+01 -.326E+01 0.400E+01 0.106E-03 -.419E-03 0.351E-03
-.275E+02 -.378E+02 -.533E+02 0.281E+02 0.397E+02 0.589E+02 -.535E+00 -.179E+01 -.548E+01 -.108E-04 -.683E-03 -.358E-03
-.199E+02 0.740E+02 -.263E+02 0.223E+02 -.788E+02 0.277E+02 -.239E+01 0.491E+01 -.148E+01 0.668E-03 0.472E-03 -.587E-03
0.298E+02 -.354E+00 -.699E+02 -.317E+02 0.277E+01 0.744E+02 0.196E+01 -.249E+01 -.460E+01 0.833E-03 0.519E-03 -.708E-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 0.842E-03 0.497E-03 -.577E-03
-.596E+02 0.855E+01 0.925E+00 0.645E+02 -.101E+02 -.889E+00 -.487E+01 0.151E+01 -.393E-01 0.904E-03 0.253E-04 -.152E-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 0.546E-03 -.572E-03
0.354E+01 -.465E+02 -.451E+02 -.399E+01 0.498E+02 0.491E+02 0.441E+00 -.331E+01 -.409E+01 -.403E-04 0.514E-03 0.611E-03
0.784E+02 -.155E+02 0.603E+01 -.843E+02 0.151E+02 -.654E+01 0.573E+01 0.376E+00 0.523E+00 0.113E-02 -.188E-04 -.246E-03
0.347E+01 -.554E+02 -.563E+02 -.230E+01 0.584E+02 0.609E+02 -.122E+01 -.293E+01 -.462E+01 0.551E-03 -.428E-03 -.812E-03
-.482E+00 -.546E+02 0.519E+02 0.254E+01 0.574E+02 -.564E+02 -.204E+01 -.277E+01 0.447E+01 0.445E-03 -.470E-03 0.267E-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 0.484E-02 -.247E-02
0.132E+03 0.162E+03 -.160E+02 -.156E+03 -.198E+03 0.197E+02 0.234E+02 0.352E+02 -.367E+01 0.289E-03 -.198E-02 0.267E-03
0.147E+03 0.573E+02 -.158E+02 -.164E+03 -.860E+02 0.162E+02 0.177E+02 0.288E+02 -.392E+00 0.365E-02 0.338E-02 0.325E-03
-----------------------------------------------------------------------------------------------
-.204E+02 -.612E+02 -.143E+02 0.000E+00 -.995E-13 -.178E-13 0.204E+02 0.612E+02 0.143E+02 0.261E-01 0.846E-02 -.213E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84617 10.12984 10.63089 -0.145785 -0.000116 0.137279
6.79585 10.98084 9.27626 0.020612 -0.085931 -0.112587
7.47773 12.09303 9.57781 0.057754 0.120063 -0.138539
4.97168 7.68286 11.32453 -0.054007 -0.075286 0.047115
24.51796 10.17749 9.69722 -0.000025 0.093251 0.057957
3.71693 11.82666 10.46031 0.044389 -0.015358 0.060128
6.71086 10.67752 8.22415 -0.009551 -0.098200 0.048413
7.94826 12.71754 8.81208 0.046955 -0.036667 0.013912
7.57524 12.43149 10.60970 0.056880 0.084925 0.116201
5.44277 6.72924 11.61058 0.016552 0.110555 -0.064275
4.59600 8.18751 12.23249 0.048707 -0.067914 -0.058429
4.11598 7.48655 10.65906 0.039947 -0.014122 0.021433
25.58844 9.84820 9.70552 0.054142 -0.017293 -0.003151
24.39102 10.71484 8.73038 -0.006465 0.009831 -0.007594
24.42995 10.88385 10.55747 -0.008747 -0.044582 -0.057440
2.62935 11.75312 10.36203 -0.122840 0.018498 0.011921
3.96339 12.39737 11.37036 -0.048049 0.016736 0.003611
4.12202 12.36007 9.58668 0.021252 0.011215 -0.035621
5.94669 8.48783 10.63776 0.008257 -0.016666 -0.050208
23.75836 9.05803 9.81448 -0.031965 -0.050468 0.000371
4.22887 10.49221 10.54121 0.011986 0.057530 0.009498
-----------------------------------------------------------------------------------
total drift: 0.001759 -0.001507 0.000135
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6765126306 eV
energy without entropy= -111.6573924128 energy(sigma->0) = -111.67013922
d Force = 0.6109175E-03[-0.744E-05, 0.123E-02] d Energy = 0.6466527E-03-0.357E-04
d Force =-0.7612019E+00[-0.760E+00,-0.762E+00] d Ewald =-0.7611998E+00-0.212E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2941446E-02 (-0.5112785E-01)
number of electron 53.9999977 magnetization 1.7409697
augmentation part 2.3884610 magnetization 0.1865947
free energy = -0.111679450172E+03 energy without entropy= -0.111659054787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4257048E-03 (-0.1084865E-02)
number of electron 53.9999977 magnetization 1.7414130
augmentation part 2.3866259 magnetization 0.1629613
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4248
0.4248
free energy = -0.111679875876E+03 energy without entropy= -0.111662884157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1282453E-03 (-0.6666907E-04)
number of electron 53.9999977 magnetization 1.7415792
augmentation part 2.3876265 magnetization 0.1716293
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7418
0.9077 0.5759
free energy = -0.111680004122E+03 energy without entropy= -0.111661259133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1277865E-03 (-0.3670386E-04)
number of electron 53.9999976 magnetization 1.7408575
augmentation part 2.3898826 magnetization 0.2015737
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
1.0458 0.4783 0.4783
free energy = -0.111680131908E+03 energy without entropy= -0.111658019968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2344821E-03 (-0.2136787E-04)
number of electron 53.9999977 magnetization 1.7408102
augmentation part 2.3868096 magnetization 0.1649238
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8455
1.4893 1.1264 0.3831 0.3831
free energy = -0.111679897426E+03 energy without entropy= -0.111662229671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1934375E-03 (-0.2352834E-04)
number of electron 53.9999977 magnetization 1.7407508
augmentation part 2.3872782 magnetization 0.1682604
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
1.8649 1.8649 0.8075 0.3868 0.3868
free energy = -0.111680090864E+03 energy without entropy= -0.111661868070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2503517E-05 (-0.9949049E-05)
number of electron 53.9999977 magnetization 1.7407508
augmentation part 2.3872782 magnetization 0.1682604
free energy = -0.111680093367E+03 energy without entropy= -0.111660596344E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3788 2 -59.2063 3 -59.4781 4 -60.0001 5 -59.2617
6 -60.0689 7 -42.6350 8 -42.6477 9 -42.6202 10 -42.2415
11 -42.2881 12 -42.1996 13 -42.1698 14 -41.4847 15 -41.4333
16 -42.3746 17 -42.3653 18 -42.3500 19 -81.0929 20 -79.6874
21 -81.0858
E-fermi : -4.5544 XC(G=0): -0.2712 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9856 1.00000
2 -25.4889 1.00000
3 -24.4581 1.00000
4 -19.5043 1.00000
5 -17.4636 1.00000
6 -17.1515 1.00000
7 -15.7038 1.00000
8 -14.7708 1.00000
9 -13.4121 1.00000
10 -12.2216 1.00000
11 -12.0935 1.00000
12 -11.4492 1.00000
13 -11.3919 1.00000
14 -11.1434 1.00000
15 -10.8680 1.00000
16 -10.7279 1.00000
17 -10.4430 1.00000
18 -10.3412 1.00000
19 -9.5424 1.00000
20 -9.1099 1.00000
21 -8.1919 1.00000
22 -7.9180 1.00000
23 -7.8178 1.00000
24 -7.5026 1.00000
25 -7.2724 1.00000
26 -6.4390 1.00000
27 -5.3836 1.00000
28 -4.6535 0.86768
29 -2.1794 -0.00000
30 -0.6968 -0.00000
31 -0.5742 -0.00000
32 -0.3649 -0.00000
33 -0.2428 -0.00000
34 -0.1197 -0.00000
35 -0.0912 -0.00000
36 0.1007 -0.00000
37 0.1491 -0.00000
38 0.2018 -0.00000
39 0.2515 -0.00000
40 0.2965 -0.00000
41 0.3215 -0.00000
42 0.3569 -0.00000
43 0.4196 -0.00000
44 0.4369 -0.00000
45 0.4586 -0.00000
46 0.5018 -0.00000
47 0.5190 -0.00000
48 0.5434 -0.00000
49 0.5630 -0.00000
50 0.5851 -0.00000
51 0.5970 -0.00000
52 0.6218 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8956 1.00000
2 -25.3994 1.00000
3 -23.5672 1.00000
4 -19.4632 1.00000
5 -17.4350 1.00000
6 -17.1311 1.00000
7 -15.3773 1.00000
8 -14.7021 1.00000
9 -13.3010 1.00000
10 -12.1716 1.00000
11 -12.0242 1.00000
12 -11.4036 1.00000
13 -11.3514 1.00000
14 -11.1053 1.00000
15 -10.8526 1.00000
16 -10.3894 1.00000
17 -10.2456 1.00000
18 -10.0776 1.00000
19 -9.1122 1.00000
20 -8.9570 1.00000
21 -8.0362 1.00000
22 -7.8169 1.00000
23 -7.7222 1.00000
24 -7.4507 1.00000
25 -7.1782 1.00000
26 -4.9804 1.00514
27 -4.4534 0.12718
28 -3.1113 -0.00000
29 -2.1227 -0.00000
30 -0.6081 -0.00000
31 -0.4697 -0.00000
32 -0.2699 -0.00000
33 -0.1529 -0.00000
34 -0.0563 -0.00000
35 0.0707 -0.00000
36 0.1938 -0.00000
37 0.2558 -0.00000
38 0.3168 -0.00000
39 0.3426 -0.00000
40 0.3934 -0.00000
41 0.4247 -0.00000
42 0.4480 -0.00000
43 0.4914 -0.00000
44 0.5053 -0.00000
45 0.5550 -0.00000
46 0.5938 -0.00000
47 0.6190 -0.00000
48 0.6348 -0.00000
49 0.6471 -0.00000
50 0.6687 -0.00000
51 0.6958 -0.00000
52 0.7310 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.004
0.000 0.000 -0.000 0.002 4.377 -0.000 0.004 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 0.004 0.009 15.250 0.008
0.000 0.000 -0.000 0.004 8.167 -0.000 0.008 15.246
pseudopotential strength for first ion, spin component: 2
19.678 27.463 -0.010 -0.009 -0.007 -0.019 -0.017 -0.013
27.463 38.332 -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 15.173 -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 -4.591 -1.607 -1.349 -1.759 0.630 0.413 0.692
-4.591 2.592 1.132 0.825 1.222 -0.402 -0.200 -0.435
-1.607 1.132 5.194 -0.668 -0.374 -1.651 0.227 0.187
-1.349 0.825 -0.668 2.638 -0.530 0.227 -0.596 0.177
-1.759 1.222 -0.374 -0.530 4.867 0.186 0.177 -1.517
0.630 -0.402 -1.651 0.227 0.186 0.553 -0.069 -0.077
0.413 -0.200 0.227 -0.596 0.177 -0.069 0.158 -0.051
0.692 -0.435 0.187 0.177 -1.517 -0.077 -0.051 0.500
total augmentation occupancy for first ion, spin component: 2
0.569 -0.364 0.016 -0.051 0.011 -0.014 -0.018 -0.011
-0.364 0.299 0.071 0.254 0.072 -0.001 -0.007 -0.002
0.016 0.071 0.163 0.158 0.067 -0.044 -0.001 -0.005
-0.051 0.254 0.158 0.535 0.157 -0.004 -0.049 -0.003
0.011 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 1070.52599 1768.31169 232.99118 228.01128 -383.53335 -304.75391
Hartree 1717.93421 2180.29135 1075.09117 120.85870 -298.69408 -223.60009
E(xc) -214.49775 -213.46274 -214.32857 0.77945 -0.09046 -0.23936
Local -3353.42851 -4491.02260 -1899.11167 -340.65950 677.20677 523.20606
n-local -85.77969 -84.30392 -95.10592 -1.67938 -3.31636 -1.85659
augment 13.03751 12.19742 16.42231 0.19650 0.71385 0.35666
Kinetic 848.66406 824.48741 879.76463 -7.37426 7.71524 6.65487
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6000388 -2.5572495 -3.3327260 0.1327867 0.0016079 -0.2323573
in kB -0.3471436 -0.3414306 -0.4449682 0.0177290 0.0002147 -0.0310231
external PRESSURE = -0.3778475 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.666E+02 0.110E+03 0.511E+02 0.650E+02 -.181E-01 -.930E+00 0.168E+01 0.225E-02 0.468E-02 0.348E-02
-.509E+02 0.351E+02 0.914E+02 0.498E+02 -.374E+02 -.907E+02 0.116E+01 0.234E+01 -.733E+00 -.664E-02 -.486E-02 0.129E-01
-.125E+03 -.132E+03 0.738E+01 0.125E+03 0.133E+03 -.735E+01 -.645E+00 -.652E+00 -.539E-01 -.902E-02 -.129E-01 0.540E-02
0.781E+02 0.162E+03 -.867E+02 -.830E+02 -.166E+03 0.899E+02 0.470E+01 0.434E+01 -.312E+01 0.468E-02 0.109E-01 -.207E-02
-.529E+02 -.112E+03 0.122E+02 0.541E+02 0.116E+03 -.125E+02 -.120E+01 -.419E+01 0.383E+00 0.146E-01 0.277E-01 -.705E-02
0.114E+03 -.165E+03 -.778E-01 -.117E+03 0.172E+03 -.393E+00 0.289E+01 -.642E+01 0.504E+00 0.129E-01 -.119E-01 0.996E-03
-.778E+01 0.156E+02 0.746E+02 0.737E+01 -.172E+02 -.799E+02 0.406E+00 0.154E+01 0.534E+01 -.625E-03 0.279E-03 0.352E-02
-.400E+02 -.462E+02 0.428E+02 0.426E+02 0.494E+02 -.469E+02 -.250E+01 -.324E+01 0.403E+01 -.122E-02 -.137E-02 0.107E-02
-.275E+02 -.378E+02 -.531E+02 0.281E+02 0.396E+02 0.586E+02 -.547E+00 -.179E+01 -.543E+01 -.201E-02 -.337E-02 0.153E-03
-.200E+02 0.742E+02 -.263E+02 0.225E+02 -.790E+02 0.277E+02 -.240E+01 0.493E+01 -.148E+01 0.868E-03 0.115E-02 -.150E-03
0.298E+02 -.198E+00 -.700E+02 -.317E+02 0.261E+01 0.746E+02 0.197E+01 -.247E+01 -.461E+01 0.141E-02 0.269E-02 -.998E-03
0.593E+02 0.399E+02 0.291E+02 -.637E+02 -.409E+02 -.325E+02 0.442E+01 0.102E+01 0.338E+01 0.910E-03 0.206E-02 -.593E-03
-.596E+02 0.856E+01 0.967E+00 0.645E+02 -.101E+02 -.943E+00 -.488E+01 0.151E+01 -.338E-01 0.544E-02 0.194E-02 0.993E-04
0.545E+01 -.377E+02 0.533E+02 -.609E+01 0.402E+02 -.579E+02 0.635E+00 -.253E+01 0.462E+01 0.529E-03 0.419E-02 -.379E-02
0.361E+01 -.466E+02 -.450E+02 -.407E+01 0.498E+02 0.491E+02 0.448E+00 -.332E+01 -.409E+01 0.175E-02 0.429E-02 0.207E-02
0.784E+02 -.155E+02 0.611E+01 -.842E+02 0.152E+02 -.663E+01 0.572E+01 0.372E+00 0.528E+00 0.316E-02 -.137E-02 -.872E-05
0.339E+01 -.555E+02 -.563E+02 -.222E+01 0.585E+02 0.609E+02 -.123E+01 -.295E+01 -.463E+01 0.263E-02 -.268E-02 -.884E-03
-.674E+00 -.545E+02 0.519E+02 0.274E+01 0.573E+02 -.565E+02 -.206E+01 -.276E+01 0.447E+01 0.185E-02 -.246E-02 0.123E-02
-.177E+03 0.137E+03 0.521E+02 0.204E+03 -.149E+03 -.700E+02 -.279E+02 0.123E+02 0.178E+02 0.927E-02 0.273E-01 0.468E-02
0.132E+03 0.162E+03 -.158E+02 -.155E+03 -.198E+03 0.194E+02 0.234E+02 0.352E+02 -.361E+01 -.336E-02 -.233E-02 0.408E-03
0.146E+03 0.573E+02 -.165E+02 -.164E+03 -.860E+02 0.170E+02 0.178E+02 0.287E+02 -.516E+00 0.286E-01 -.283E-02 0.247E-02
-----------------------------------------------------------------------------------------------
-.202E+02 -.611E+02 -.145E+02 -.142E-12 -.185E-12 -.426E-13 0.201E+02 0.610E+02 0.145E+02 0.679E-01 0.412E-01 0.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.84043 10.12944 10.63214 -0.081505 0.038365 0.120943
6.79672 10.97838 9.27838 0.054659 0.045985 -0.046909
7.47797 12.09522 9.57567 -0.001179 -0.036613 -0.017381
4.97473 7.68306 11.32219 -0.129869 -0.116653 0.079547
24.51851 10.17722 9.69807 -0.014345 0.096443 0.052075
3.71334 11.82855 10.46184 0.015914 -0.003758 0.034478
6.71391 10.67294 8.22762 -0.010133 -0.111714 0.020275
7.95417 12.71164 8.81017 0.062839 0.007733 -0.042063
7.57821 12.43705 10.60896 0.032573 0.060647 0.034181
5.44561 6.73081 11.60704 0.043281 0.063822 -0.050143
4.59844 8.18420 12.23108 0.043156 -0.050502 -0.037824
4.11791 7.48422 10.65988 0.020146 -0.015810 0.003494
25.58872 9.84772 9.70494 0.055739 -0.014956 -0.010097
24.39108 10.71523 8.73060 0.000510 -0.009106 0.006446
24.42910 10.88433 10.55712 -0.009528 -0.043191 -0.053781
2.62474 11.75565 10.36223 -0.086136 0.024629 0.014562
3.96066 12.40022 11.36991 -0.052209 0.032392 0.031886
4.12165 12.35960 9.58855 0.010226 0.020400 -0.046500
5.94418 8.48796 10.63590 0.059469 0.044554 -0.093902
23.75873 9.05730 9.81363 -0.026662 -0.037801 -0.004080
4.22468 10.49538 10.54506 0.013055 0.005133 0.004795
-----------------------------------------------------------------------------------
total drift: 0.007525 -0.000009 0.000354
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6800933671 eV
energy without entropy= -111.6605963444 energy(sigma->0) = -111.67359436
d Force = 0.3720311E-02[ 0.261E-02, 0.483E-02] d Energy = 0.3580737E-02 0.140E-03
d Force = 0.2914957E+00[ 0.298E+00, 0.285E+00] d Ewald = 0.2914928E+00 0.286E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003581 1 .order -0.003720 -0.004834 -0.002607
(g-gl).g = 0.128E-01 g.g = 0.113E-01 gl.gl = 0.137E-01
g(Force) = 0.113E-01 g(Stress)= 0.000E+00 ortho =-0.310E-04
gamma = 0.93570
trial = 0.42918
opt step = 0.93158 (harmonic = 0.93158) maximal distance =0.01282409
next E = -111.681759 (d E = -0.00525)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5424894E-03 (-0.6999291E-01)
number of electron 53.9999990 magnetization 1.7395637
augmentation part 2.3897134 magnetization 0.1855088
free energy = -0.111680633353E+03 energy without entropy= -0.111660293760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6871508E-03 (-0.1452397E-02)
number of electron 53.9999990 magnetization 1.7400434
augmentation part 2.3881290 magnetization 0.1635483
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4830
0.4830
free energy = -0.111681320504E+03 energy without entropy= -0.111664141006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1099099E-03 (-0.8110561E-04)
number of electron 53.9999990 magnetization 1.7401264
augmentation part 2.3891974 magnetization 0.1732351
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8130
1.0823 0.5436
free energy = -0.111681430414E+03 energy without entropy= -0.111662322110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1493652E-03 (-0.2804024E-04)
number of electron 53.9999990 magnetization 1.7392660
augmentation part 2.3912455 magnetization 0.2018641
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
1.1881 0.5077 0.5077
free energy = -0.111681579779E+03 energy without entropy= -0.111659377149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2275213E-03 (-0.2869021E-04)
number of electron 53.9999991 magnetization 1.7393682
augmentation part 2.3876056 magnetization 0.1584480
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9313
2.0099 0.9425 0.3863 0.3863
free energy = -0.111681352257E+03 energy without entropy= -0.111664467879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1878710E-03 (-0.1579314E-04)
number of electron 53.9999990 magnetization 1.7393678
augmentation part 2.3886535 magnetization 0.1682928
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
2.1348 1.1201 0.8200 0.3886 0.3886
free energy = -0.111681540128E+03 energy without entropy= -0.111663222258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5637845E-04 (-0.3979424E-05)
number of electron 53.9999990 magnetization 1.7391426
augmentation part 2.3893580 magnetization 0.1762030
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
2.2965 1.7462 1.0946 0.6977 0.3870 0.3870
free energy = -0.111681596507E+03 energy without entropy= -0.111662297236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5512769E-04 (-0.1199446E-05)
number of electron 53.9999990 magnetization 1.7391136
augmentation part 2.3889513 magnetization 0.1718713
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
2.3178 1.4633 1.4633 0.3855 0.3855 0.8836 0.6499
free energy = -0.111681651635E+03 energy without entropy= -0.111662888946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2226369E-04 (-0.2166714E-05)
number of electron 53.9999990 magnetization 1.7391339
augmentation part 2.3891919 magnetization 0.1746430
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
2.3068 1.2633 1.2633 0.3855 0.3855 0.9720 0.9720 0.6369
free energy = -0.111681673898E+03 energy without entropy= -0.111662556519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2839406E-06 (-0.9278419E-06)
number of electron 53.9999990 magnetization 1.7391339
augmentation part 2.3891919 magnetization 0.1746430
free energy = -0.111681674182E+03 energy without entropy= -0.111662541199E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3903 2 -59.2129 3 -59.4843 4 -59.9919 5 -59.2581
6 -60.0762 7 -42.6433 8 -42.6736 9 -42.5952 10 -42.2494
11 -42.2899 12 -42.1988 13 -42.1671 14 -41.4637 15 -41.4393
16 -42.3706 17 -42.3777 18 -42.3552 19 -81.1114 20 -79.6816
21 -81.1030
E-fermi : -4.5517 XC(G=0): -0.2747 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0201 1.00000
2 -25.5273 1.00000
3 -24.4493 1.00000
4 -19.4844 1.00000
5 -17.4750 1.00000
6 -17.1589 1.00000
7 -15.6987 1.00000
8 -14.7794 1.00000
9 -13.4274 1.00000
10 -12.2489 1.00000
11 -12.0902 1.00000
12 -11.4633 1.00000
13 -11.4057 1.00000
14 -11.1596 1.00000
15 -10.8875 1.00000
16 -10.7250 1.00000
17 -10.4353 1.00000
18 -10.3308 1.00000
19 -9.5365 1.00000
20 -9.1191 1.00000
21 -8.1909 1.00000
22 -7.9259 1.00000
23 -7.8218 1.00000
24 -7.4950 1.00000
25 -7.2799 1.00000
26 -6.4365 1.00000
27 -5.3784 1.00000
28 -4.6513 0.86897
29 -2.1946 -0.00000
30 -0.6968 -0.00000
31 -0.5783 -0.00000
32 -0.3626 -0.00000
33 -0.2473 -0.00000
34 -0.1247 -0.00000
35 -0.0860 -0.00000
36 0.1054 -0.00000
37 0.1485 -0.00000
38 0.2017 -0.00000
39 0.2529 -0.00000
40 0.2992 -0.00000
41 0.3186 -0.00000
42 0.3586 -0.00000
43 0.4097 -0.00000
44 0.4364 -0.00000
45 0.4566 -0.00000
46 0.5010 -0.00000
47 0.5213 -0.00000
48 0.5415 -0.00000
49 0.5630 -0.00000
50 0.5873 -0.00000
51 0.5994 -0.00000
52 0.6183 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9303 1.00000
2 -25.4378 1.00000
3 -23.5583 1.00000
4 -19.4436 1.00000
5 -17.4461 1.00000
6 -17.1384 1.00000
7 -15.3725 1.00000
8 -14.7108 1.00000
9 -13.3176 1.00000
10 -12.1988 1.00000
11 -12.0208 1.00000
12 -11.4172 1.00000
13 -11.3654 1.00000
14 -11.1211 1.00000
15 -10.8719 1.00000
16 -10.3813 1.00000
17 -10.2351 1.00000
18 -10.0769 1.00000
19 -9.1064 1.00000
20 -8.9658 1.00000
21 -8.0362 1.00000
22 -7.8251 1.00000
23 -7.7240 1.00000
24 -7.4460 1.00000
25 -7.1860 1.00000
26 -4.9755 1.00534
27 -4.4502 0.12569
28 -3.1095 -0.00000
29 -2.1383 -0.00000
30 -0.6080 -0.00000
31 -0.4735 -0.00000
32 -0.2703 -0.00000
33 -0.1529 -0.00000
34 -0.0570 -0.00000
35 0.0767 -0.00000
36 0.1823 -0.00000
37 0.2495 -0.00000
38 0.3125 -0.00000
39 0.3415 -0.00000
40 0.3829 -0.00000
41 0.4243 -0.00000
42 0.4371 -0.00000
43 0.4912 -0.00000
44 0.5129 -0.00000
45 0.5492 -0.00000
46 0.5793 -0.00000
47 0.6105 -0.00000
48 0.6221 -0.00000
49 0.6419 -0.00000
50 0.6620 -0.00000
51 0.6863 -0.00000
52 0.7257 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 -0.004 8.112 -0.005
-0.007 -0.010 -0.002 -0.002 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 -4.595 -1.609 -1.341 -1.764 0.631 0.410 0.694
-4.595 2.594 1.133 0.821 1.224 -0.402 -0.199 -0.437
-1.609 1.133 5.199 -0.654 -0.392 -1.653 0.222 0.193
-1.341 0.821 -0.654 2.626 -0.533 0.222 -0.593 0.178
-1.764 1.224 -0.392 -0.533 4.880 0.193 0.178 -1.522
0.631 -0.402 -1.653 0.222 0.193 0.553 -0.067 -0.080
0.410 -0.199 0.222 -0.593 0.178 -0.067 0.157 -0.051
0.694 -0.437 0.193 0.178 -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 1070.27068 1769.71404 231.48532 226.35557 -382.32925 -306.68628
Hartree 1717.51102 2180.90946 1074.33157 120.00025 -297.70015 -224.30606
E(xc) -214.51121 -213.47689 -214.34519 0.78061 -0.09100 -0.24460
Local -3352.71789 -4492.90732 -1896.98706 -338.27027 674.98868 525.54952
n-local -85.80640 -84.31379 -95.19259 -1.73169 -3.26560 -1.85608
augment 13.04408 12.19629 16.43459 0.20902 0.70553 0.37055
Kinetic 848.65256 824.41111 880.03636 -7.27875 7.58050 6.88283
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6130171 -2.5229486 -3.2928601 0.0647422 -0.1112954 -0.2901191
in kB -0.3488764 -0.3368509 -0.4396455 0.0086440 -0.0148596 -0.0387352
external PRESSURE = -0.3751243 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.157E-01 -.902E+00 0.159E+01 0.573E-03 -.990E-03 -.721E-03
-.514E+02 0.350E+02 0.904E+02 0.503E+02 -.372E+02 -.896E+02 0.112E+01 0.242E+01 -.747E+00 0.609E-03 -.196E-02 0.855E-04
-.123E+03 -.132E+03 0.757E+01 0.124E+03 0.132E+03 -.746E+01 -.620E+00 -.739E+00 0.172E-01 0.125E-02 -.904E-03 -.742E-03
0.782E+02 0.162E+03 -.870E+02 -.831E+02 -.167E+03 0.903E+02 0.466E+01 0.434E+01 -.313E+01 0.201E-02 0.300E-03 -.191E-02
-.529E+02 -.112E+03 0.119E+02 0.541E+02 0.116E+03 -.122E+02 -.122E+01 -.418E+01 0.346E+00 0.365E-03 0.875E-03 -.447E-02
0.114E+03 -.166E+03 0.194E+00 -.117E+03 0.172E+03 -.698E+00 0.290E+01 -.645E+01 0.505E+00 0.361E-04 -.696E-03 -.177E-04
-.793E+01 0.158E+02 0.745E+02 0.753E+01 -.174E+02 -.799E+02 0.394E+00 0.156E+01 0.535E+01 0.167E-03 -.332E-03 0.189E-03
-.404E+02 -.458E+02 0.429E+02 0.431E+02 0.491E+02 -.471E+02 -.256E+01 -.322E+01 0.407E+01 0.247E-03 -.278E-03 0.738E-04
-.275E+02 -.378E+02 -.528E+02 0.281E+02 0.396E+02 0.582E+02 -.562E+00 -.179E+01 -.538E+01 0.152E-03 -.174E-03 -.947E-04
-.201E+02 0.743E+02 -.262E+02 0.226E+02 -.793E+02 0.277E+02 -.241E+01 0.496E+01 -.149E+01 0.341E-03 0.216E-03 -.390E-03
0.298E+02 -.810E-02 -.701E+02 -.318E+02 0.243E+01 0.747E+02 0.198E+01 -.245E+01 -.463E+01 0.337E-03 0.763E-04 -.386E-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 0.377E-03 0.157E-03 -.386E-03
-.596E+02 0.858E+01 0.103E+01 0.646E+02 -.101E+02 -.101E+01 -.488E+01 0.151E+01 -.233E-01 0.101E-03 0.102E-03 -.300E-04
0.547E+01 -.376E+02 0.532E+02 -.610E+01 0.402E+02 -.578E+02 0.636E+00 -.253E+01 0.461E+01 -.218E-03 0.455E-04 -.211E-03
0.370E+01 -.466E+02 -.450E+02 -.417E+01 0.499E+02 0.490E+02 0.458E+00 -.333E+01 -.408E+01 0.220E-03 0.170E-03 -.196E-03
0.783E+02 -.155E+02 0.621E+01 -.840E+02 0.152E+02 -.672E+01 0.570E+01 0.366E+00 0.534E+00 0.119E-03 -.496E-04 -.683E-04
0.330E+01 -.557E+02 -.562E+02 -.212E+01 0.587E+02 0.609E+02 -.124E+01 -.297E+01 -.463E+01 -.250E-04 -.125E-03 -.205E-03
-.894E+00 -.544E+02 0.520E+02 0.297E+01 0.572E+02 -.565E+02 -.208E+01 -.275E+01 0.447E+01 -.679E-04 -.199E-03 0.904E-04
-.177E+03 0.136E+03 0.532E+02 0.205E+03 -.148E+03 -.714E+02 -.280E+02 0.121E+02 0.180E+02 0.823E-04 -.200E-03 -.243E-02
0.132E+03 0.162E+03 -.156E+02 -.155E+03 -.198E+03 0.191E+02 0.233E+02 0.352E+02 -.352E+01 0.147E-03 -.275E-03 -.560E-03
0.146E+03 0.574E+02 -.174E+02 -.164E+03 -.861E+02 0.181E+02 0.178E+02 0.287E+02 -.673E+00 -.475E-03 0.355E-03 0.764E-03
-----------------------------------------------------------------------------------------------
-.198E+02 -.609E+02 -.146E+02 0.142E-12 -.284E-13 0.355E-13 0.198E+02 0.609E+02 0.146E+02 0.634E-02 -.388E-02 -.116E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.83371 10.12897 10.63360 -0.002044 0.091782 0.111224
6.79775 10.97549 9.28085 0.090059 0.195223 0.024836
7.47824 12.09779 9.57317 -0.073291 -0.219415 0.120629
4.97829 7.68329 11.31945 -0.220146 -0.166911 0.119503
24.51916 10.17691 9.69905 -0.037329 0.104743 -0.010191
3.70914 11.83077 10.46364 -0.016807 0.009554 0.001482
6.71748 10.66758 8.23169 -0.009694 -0.125943 -0.011112
7.96108 12.70473 8.80793 0.082158 0.057596 -0.106334
7.58169 12.44355 10.60809 0.003643 0.031644 -0.060773
5.44894 6.73263 11.60289 0.075382 0.008130 -0.033538
4.60129 8.18032 12.22942 0.036819 -0.029488 -0.012959
4.12017 7.48149 10.66085 -0.003297 -0.018176 -0.017225
25.58905 9.84716 9.70426 0.060056 -0.012766 0.000438
24.39116 10.71568 8.73084 0.005356 -0.019248 0.030471
24.42812 10.88490 10.55672 -0.003816 -0.050215 -0.036170
2.61934 11.75861 10.36246 -0.042967 0.031965 0.017865
3.95745 12.40354 11.36939 -0.056507 0.050830 0.065052
4.12122 12.35905 9.59075 -0.002681 0.030841 -0.058680
5.94125 8.48810 10.63372 0.121519 0.117327 -0.149237
23.75917 9.05645 9.81263 -0.020099 -0.031341 0.008123
4.21979 10.49909 10.54958 0.013686 -0.056130 -0.003403
-----------------------------------------------------------------------------------
total drift: 0.010602 -0.002561 0.001058
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6816741823 eV
energy without entropy= -111.6625411994 energy(sigma->0) = -111.67529652
d Force = 0.1466783E-02[-0.118E-03, 0.305E-02] d Energy = 0.1580815E-02-0.114E-03
d Force = 0.3588304E+00[ 0.368E+00, 0.349E+00] d Ewald = 0.3588260E+00 0.442E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2531101E-02 (-0.2720055E-01)
number of electron 53.9999995 magnetization 1.7390226
augmentation part 2.3889660 magnetization 0.1753589
free energy = -0.111684204999E+03 energy without entropy= -0.111664917344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3981880E-03 (-0.5909738E-03)
number of electron 53.9999995 magnetization 1.7385820
augmentation part 2.3890562 magnetization 0.1803581
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7468
0.7468
free energy = -0.111684603187E+03 energy without entropy= -0.111664669781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4373669E-04 (-0.3538980E-04)
number of electron 53.9999995 magnetization 1.7387316
augmentation part 2.3880914 magnetization 0.1691612
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6142
0.8663 0.3622
free energy = -0.111684559450E+03 energy without entropy= -0.111666197480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1375220E-04 (-0.1373937E-04)
number of electron 53.9999995 magnetization 1.7388507
augmentation part 2.3885631 magnetization 0.1725877
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8150
0.9927 0.9927 0.4596
free energy = -0.111684573203E+03 energy without entropy= -0.111665543672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2532402E-04 (-0.2196732E-04)
number of electron 53.9999995 magnetization 1.7383754
augmentation part 2.3897816 magnetization 0.1874687
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8243
1.1136 1.1136 0.5350 0.5350
free energy = -0.111684598527E+03 energy without entropy= -0.111663802673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8648484E-04 (-0.9897854E-05)
number of electron 53.9999995 magnetization 1.7383348
augmentation part 2.3877653 magnetization 0.1636810
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
2.1771 2.1771 0.7997 0.3816 0.3816
free energy = -0.111684512042E+03 energy without entropy= -0.111666619689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8564118E-04 (-0.2791533E-04)
number of electron 53.9999995 magnetization 1.7383582
augmentation part 2.3882727 magnetization 0.1688291
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
2.2342 2.2342 0.9617 0.6970 0.3887 0.3887
free energy = -0.111684426401E+03 energy without entropy= -0.111665870326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 8) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1442432E-03 (-0.1501890E-04)
number of electron 53.9999995 magnetization 1.7383243
augmentation part 2.3889874 magnetization 0.1776306
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1196
1.9925 1.7250 1.7250 0.9663 0.6548 0.3869 0.3869
free energy = -0.111684570644E+03 energy without entropy= -0.111664939554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4599785E-04 (-0.2114432E-04)
number of electron 53.9999995 magnetization 1.7383312
augmentation part 2.3886596 magnetization 0.1740441
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
2.0346 2.0346 2.2388 0.9111 0.9111 0.3864 0.3864 0.6339
free energy = -0.111684616642E+03 energy without entropy= -0.111665428373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4096851E-05 (-0.1407930E-04)
number of electron 53.9999995 magnetization 1.7382933
augmentation part 2.3886624 magnetization 0.1737410
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
2.3260 2.3260 2.3164 0.9754 0.9754 0.3867 0.3867 0.7297 0.6458
free energy = -0.111684612545E+03 energy without entropy= -0.111665451889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 11) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1569314E-04 (-0.1152372E-04)
number of electron 53.9999995 magnetization 1.7382229
augmentation part 2.3887187 magnetization 0.1742939
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
2.4063 2.4063 2.4026 1.2266 1.2266 0.3868 0.3868 0.7442 0.7442 0.6206
free energy = -0.111684596852E+03 energy without entropy= -0.111665356068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 12) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7567159E-04 (-0.8819048E-06)
number of electron 53.9999995 magnetization 1.7381715
augmentation part 2.3887368 magnetization 0.1745967
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
2.3897 2.3897 2.4207 1.2862 1.2862 0.3868 0.3868 0.8102 0.8102 0.6275
0.6275
free energy = -0.111684672523E+03 energy without entropy= -0.111665397235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1607305E-04 (-0.9313248E-07)
number of electron 53.9999995 magnetization 1.7380874
augmentation part 2.3887352 magnetization 0.1744845
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
2.3922 2.3922 2.4581 1.4708 1.4708 0.3868 0.3868 0.9619 0.9619 0.6956
0.6956 0.6243
free energy = -0.111684688596E+03 energy without entropy= -0.111665415760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8864007E-05 (-0.4997102E-07)
number of electron 53.9999995 magnetization 1.7380874
augmentation part 2.3887352 magnetization 0.1744845
free energy = -0.111684697460E+03 energy without entropy= -0.111665436945E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3896 2 -59.2094 3 -59.4790 4 -59.9922 5 -59.2550
6 -60.0827 7 -42.6347 8 -42.6451 9 -42.5834 10 -42.2714
11 -42.3144 12 -42.2204 13 -42.1540 14 -41.4750 15 -41.4426
16 -42.3675 17 -42.3812 18 -42.3542 19 -81.1087 20 -79.6762
21 -81.1111
E-fermi : -4.5483 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 -26.0179 1.00000
2 -25.5267 1.00000
3 -24.4330 1.00000
4 -19.4844 1.00000
5 -17.4809 1.00000
6 -17.1699 1.00000
7 -15.6989 1.00000
8 -14.7661 1.00000
9 -13.4262 1.00000
10 -12.2487 1.00000
11 -12.0785 1.00000
12 -11.4671 1.00000
13 -11.4070 1.00000
14 -11.1649 1.00000
15 -10.8959 1.00000
16 -10.7172 1.00000
17 -10.4398 1.00000
18 -10.3300 1.00000
19 -9.5287 1.00000
20 -9.1065 1.00000
21 -8.1961 1.00000
22 -7.9361 1.00000
23 -7.8228 1.00000
24 -7.4989 1.00000
25 -7.2864 1.00000
26 -6.4348 1.00000
27 -5.3772 1.00000
28 -4.6478 0.86873
29 -2.1789 -0.00000
30 -0.6986 -0.00000
31 -0.5866 -0.00000
32 -0.3613 -0.00000
33 -0.2525 -0.00000
34 -0.1287 -0.00000
35 -0.0977 -0.00000
36 0.1140 -0.00000
37 0.1456 -0.00000
38 0.1962 -0.00000
39 0.2563 -0.00000
40 0.3076 -0.00000
41 0.3189 -0.00000
42 0.3566 -0.00000
43 0.4065 -0.00000
44 0.4362 -0.00000
45 0.4584 -0.00000
46 0.5047 -0.00000
47 0.5310 -0.00000
48 0.5428 -0.00000
49 0.5659 -0.00000
50 0.5893 -0.00000
51 0.6146 -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 -25.9280 1.00000
2 -25.4374 1.00000
3 -23.5411 1.00000
4 -19.4436 1.00000
5 -17.4521 1.00000
6 -17.1495 1.00000
7 -15.3736 1.00000
8 -14.6973 1.00000
9 -13.3167 1.00000
10 -12.1987 1.00000
11 -12.0088 1.00000
12 -11.4198 1.00000
13 -11.3680 1.00000
14 -11.1268 1.00000
15 -10.8804 1.00000
16 -10.3857 1.00000
17 -10.2350 1.00000
18 -10.0708 1.00000
19 -9.0988 1.00000
20 -8.9518 1.00000
21 -8.0441 1.00000
22 -7.8319 1.00000
23 -7.7259 1.00000
24 -7.4506 1.00000
25 -7.1923 1.00000
26 -4.9738 1.00519
27 -4.4469 0.12608
28 -3.1071 -0.00000
29 -2.1230 -0.00000
30 -0.6113 -0.00000
31 -0.4816 -0.00000
32 -0.2704 -0.00000
33 -0.1629 -0.00000
34 -0.0635 -0.00000
35 0.0671 -0.00000
36 0.1827 -0.00000
37 0.2391 -0.00000
38 0.3015 -0.00000
39 0.3352 -0.00000
40 0.3761 -0.00000
41 0.4187 -0.00000
42 0.4299 -0.00000
43 0.4829 -0.00000
44 0.5036 -0.00000
45 0.5388 -0.00000
46 0.5760 -0.00000
47 0.6061 -0.00000
48 0.6160 -0.00000
49 0.6294 -0.00000
50 0.6627 -0.00000
51 0.6780 -0.00000
52 0.7205 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.000 -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 -0.000 -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
0.018 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 -0.005
-0.008 -0.011 -0.002 -0.002 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
9.206 -4.598 -1.615 -1.337 -1.775 0.633 0.409 0.698
-4.598 2.596 1.136 0.820 1.231 -0.403 -0.199 -0.439
-1.615 1.136 5.201 -0.639 -0.405 -1.653 0.216 0.198
-1.337 0.820 -0.639 2.615 -0.530 0.216 -0.590 0.177
-1.775 1.231 -0.405 -0.530 4.893 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 0.198 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 0.532 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 1069.89499 1770.11516 230.28315 225.02938 -380.16842 -306.97036
Hartree 1717.27420 2180.82837 1073.51669 119.54752 -296.70787 -224.82345
E(xc) -214.50706 -213.47179 -214.34019 0.77946 -0.08594 -0.24914
Local -3352.16245 -4493.12249 -1895.00911 -336.57726 671.94996 526.56628
n-local -85.78119 -84.29025 -95.20784 -1.74100 -3.26969 -1.80814
augment 13.04012 12.19142 16.42996 0.21182 0.71385 0.34939
Kinetic 848.62447 824.37960 880.03021 -7.23623 7.55450 6.74546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6727801 -2.4258215 -3.3529750 0.0136915 -0.0136186 -0.1899580
in kB -0.3568556 -0.3238830 -0.4476717 0.0018280 -0.0018183 -0.0253622
external PRESSURE = -0.3761368 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.664E+02 0.109E+03 0.515E+02 0.650E+02 0.144E-01 -.841E+00 0.153E+01 -.258E-03 -.108E-02 0.867E-04
-.512E+02 0.353E+02 0.900E+02 0.501E+02 -.376E+02 -.893E+02 0.106E+01 0.238E+01 -.756E+00 -.253E-04 -.623E-03 0.150E-03
-.123E+03 -.132E+03 0.760E+01 0.124E+03 0.133E+03 -.750E+01 -.546E+00 -.693E+00 0.813E-02 0.182E-03 -.447E-03 0.148E-03
0.777E+02 0.162E+03 -.868E+02 -.825E+02 -.166E+03 0.900E+02 0.466E+01 0.436E+01 -.315E+01 -.189E-03 -.838E-03 -.387E-04
-.528E+02 -.111E+03 0.117E+02 0.539E+02 0.116E+03 -.121E+02 -.120E+01 -.421E+01 0.312E+00 -.201E-03 0.155E-03 0.921E-04
0.115E+03 -.166E+03 0.358E+00 -.117E+03 0.172E+03 -.883E+00 0.290E+01 -.646E+01 0.508E+00 -.773E-03 -.312E-05 0.816E-04
-.799E+01 0.160E+02 0.744E+02 0.760E+01 -.177E+02 -.797E+02 0.392E+00 0.158E+01 0.534E+01 -.250E-04 -.200E-03 -.146E-04
-.406E+02 -.455E+02 0.429E+02 0.432E+02 0.487E+02 -.470E+02 -.257E+01 -.318E+01 0.404E+01 0.107E-03 -.673E-04 0.217E-04
-.276E+02 -.380E+02 -.527E+02 0.281E+02 0.398E+02 0.579E+02 -.578E+00 -.181E+01 -.536E+01 0.390E-04 -.431E-04 0.604E-04
-.204E+02 0.744E+02 -.262E+02 0.229E+02 -.794E+02 0.276E+02 -.245E+01 0.497E+01 -.148E+01 -.648E-04 -.585E-04 -.316E-04
0.297E+02 0.136E-01 -.702E+02 -.317E+02 0.244E+01 0.749E+02 0.198E+01 -.246E+01 -.466E+01 -.337E-04 -.230E-03 -.686E-04
0.594E+02 0.401E+02 0.290E+02 -.639E+02 -.412E+02 -.324E+02 0.445E+01 0.105E+01 0.338E+01 0.103E-04 -.135E-03 0.337E-04
-.595E+02 0.860E+01 0.106E+01 0.644E+02 -.101E+02 -.104E+01 -.486E+01 0.152E+01 -.189E-01 -.284E-04 0.680E-04 0.475E-04
0.547E+01 -.376E+02 0.532E+02 -.611E+01 0.401E+02 -.578E+02 0.636E+00 -.253E+01 0.461E+01 -.241E-04 0.389E-04 0.848E-04
0.375E+01 -.466E+02 -.450E+02 -.422E+01 0.499E+02 0.491E+02 0.463E+00 -.335E+01 -.410E+01 -.127E-04 0.421E-04 0.787E-05
0.782E+02 -.156E+02 0.625E+01 -.839E+02 0.152E+02 -.677E+01 0.568E+01 0.361E+00 0.536E+00 -.128E-03 -.476E-04 0.137E-04
0.328E+01 -.557E+02 -.561E+02 -.210E+01 0.588E+02 0.608E+02 -.124E+01 -.297E+01 -.463E+01 -.167E-03 -.150E-04 0.153E-04
-.101E+01 -.544E+02 0.520E+02 0.309E+01 0.571E+02 -.565E+02 -.209E+01 -.273E+01 0.446E+01 -.192E-03 -.559E-04 0.549E-04
-.176E+03 0.136E+03 0.536E+02 0.204E+03 -.148E+03 -.719E+02 -.280E+02 0.121E+02 0.181E+02 -.654E-03 -.179E-02 0.139E-03
0.132E+03 0.162E+03 -.154E+02 -.155E+03 -.197E+03 0.189E+02 0.233E+02 0.352E+02 -.348E+01 -.111E-03 0.470E-03 0.227E-03
0.146E+03 0.574E+02 -.178E+02 -.164E+03 -.861E+02 0.186E+02 0.178E+02 0.286E+02 -.725E+00 -.978E-03 -.110E-02 0.357E-04
-----------------------------------------------------------------------------------------------
-.198E+02 -.609E+02 -.145E+02 -.568E-13 0.128E-12 0.213E-13 0.198E+02 0.609E+02 0.145E+02 -.353E-02 -.597E-02 0.115E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.82959 10.12961 10.63562 0.058857 0.115148 0.080465
6.79929 10.97570 9.28262 -0.009521 0.086018 0.021429
7.47767 12.09713 9.57285 0.047535 -0.076858 0.109899
4.97824 7.68175 11.31898 -0.146836 -0.112145 0.060025
24.51918 10.17778 9.69956 -0.020352 0.033295 -0.022632
3.70641 11.83223 10.46475 -0.029520 0.020583 -0.016532
6.71956 10.66303 8.23406 -0.002983 -0.113751 0.010104
7.96614 12.70109 8.80549 0.043314 0.018895 -0.057312
7.58386 12.44785 10.60694 -0.016362 0.012923 -0.087563
5.45174 6.73383 11.60002 0.093814 -0.039981 -0.017799
4.60341 8.17765 12.22827 0.017370 -0.005520 0.029149
4.12152 7.47964 10.66126 -0.040084 -0.026525 -0.041160
25.58986 9.84669 9.70385 0.028665 0.000380 -0.001063
24.39125 10.71577 8.73130 0.004355 -0.017577 0.023846
24.42748 10.88474 10.55611 -0.007960 -0.028186 -0.009637
2.61560 11.76074 10.36278 -0.008455 0.033393 0.019208
3.95492 12.40609 11.36973 -0.059623 0.049833 0.067697
4.12093 12.35903 9.59150 -0.017272 0.027027 -0.048013
5.94069 8.48938 10.63089 0.074975 0.082737 -0.117859
23.75923 9.05561 9.81210 -0.000931 0.003142 0.003884
4.21694 10.50079 10.55230 -0.008985 -0.062830 -0.006137
-----------------------------------------------------------------------------------
total drift: 0.012458 -0.003687 -0.005929
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6846974602 eV
energy without entropy= -111.6654369452 energy(sigma->0) = -111.67827729
d Force = 0.2961961E-02[ 0.222E-02, 0.371E-02] d Energy = 0.3023278E-02-0.613E-04
d Force = 0.1176702E+01[ 0.118E+01, 0.117E+01] d Ewald = 0.1176706E+01-0.487E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003023 1 .order -0.002962 -0.003707 -0.002217
(g-gl).g = 0.165E-01 g.g = 0.180E-01 gl.gl = 0.113E-01
g(Force) = 0.180E-01 g(Stress)= 0.000E+00 ortho =-0.235E-03
gamma = 1.46295
trial = 0.20983
opt step = 0.41885 (harmonic = 0.52182) maximal distance =0.01009526
next E = -111.685862 (d E = -0.00419)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1039840E-02 (-0.2700208E-01)
number of electron 54.0000000 magnetization 1.7379284
augmentation part 2.3884862 magnetization 0.1751698
free energy = -0.111685728436E+03 energy without entropy= -0.111666271089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3816298E-03 (-0.5804681E-03)
number of electron 54.0000000 magnetization 1.7374853
augmentation part 2.3885848 magnetization 0.1800567
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7995
0.7995
free energy = -0.111686110066E+03 energy without entropy= -0.111666037171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6748887E-04 (-0.2663085E-04)
number of electron 54.0000000 magnetization 1.7376810
augmentation part 2.3875052 magnetization 0.1677145
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
0.9858 0.3521
free energy = -0.111686042577E+03 energy without entropy= -0.111667679274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2970929E-04 (-0.1275087E-04)
number of electron 54.0000000 magnetization 1.7378545
augmentation part 2.3880936 magnetization 0.1722945
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9372
1.3981 0.9741 0.4394
free energy = -0.111686072286E+03 energy without entropy= -0.111666879989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2180599E-04 (-0.1913421E-04)
number of electron 54.0000000 magnetization 1.7373747
augmentation part 2.3896275 magnetization 0.1911894
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
1.5910 1.0580 0.4592 0.4592
free energy = -0.111686094092E+03 energy without entropy= -0.111664686262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9633123E-04 (-0.9251581E-05)
number of electron 54.0000000 magnetization 1.7374025
augmentation part 2.3875656 magnetization 0.1667633
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0786
1.9118 1.9118 0.8021 0.3837 0.3837
free energy = -0.111685997761E+03 energy without entropy= -0.111667541124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7831913E-04 (-0.5364866E-05)
number of electron 54.0000000 magnetization 1.7373845
augmentation part 2.3879978 magnetization 0.1713220
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
2.1095 2.1095 1.0213 0.6917 0.3881 0.3881
free energy = -0.111686076080E+03 energy without entropy= -0.111667041149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3117621E-04 (-0.6213597E-05)
number of electron 54.0000000 magnetization 1.7373644
augmentation part 2.3883992 magnetization 0.1762862
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0483
2.0356 1.4416 1.4416 0.9730 0.6714 0.3875 0.3875
free energy = -0.111686107257E+03 energy without entropy= -0.111666469619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1667230E-04 (-0.5081804E-05)
number of electron 54.0000000 magnetization 1.7373774
augmentation part 2.3882110 magnetization 0.1741490
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
1.9291 1.9291 2.2548 0.3869 0.3869 0.9233 0.9233 0.6403
free energy = -0.111686123929E+03 energy without entropy= -0.111666752079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3825225E-05 (-0.5603365E-05)
number of electron 54.0000000 magnetization 1.7373774
augmentation part 2.3882110 magnetization 0.1741490
free energy = -0.111686120104E+03 energy without entropy= -0.111666775102E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3887 2 -59.2061 3 -59.4741 4 -59.9912 5 -59.2517
6 -60.0894 7 -42.6264 8 -42.6165 9 -42.5717 10 -42.2923
11 -42.3386 12 -42.2413 13 -42.1408 14 -41.4862 15 -41.4459
16 -42.3641 17 -42.3845 18 -42.3533 19 -81.1055 20 -79.6708
21 -81.1191
E-fermi : -4.5449 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 -26.0160 1.00000
2 -25.5254 1.00000
3 -24.4167 1.00000
4 -19.4844 1.00000
5 -17.4866 1.00000
6 -17.1802 1.00000
7 -15.6991 1.00000
8 -14.7527 1.00000
9 -13.4248 1.00000
10 -12.2483 1.00000
11 -12.0668 1.00000
12 -11.4707 1.00000
13 -11.4079 1.00000
14 -11.1697 1.00000
15 -10.9038 1.00000
16 -10.7092 1.00000
17 -10.4440 1.00000
18 -10.3293 1.00000
19 -9.5208 1.00000
20 -9.0942 1.00000
21 -8.2010 1.00000
22 -7.9457 1.00000
23 -7.8234 1.00000
24 -7.5026 1.00000
25 -7.2925 1.00000
26 -6.4330 1.00000
27 -5.3760 1.00000
28 -4.6444 0.86870
29 -2.1634 -0.00000
30 -0.7004 -0.00000
31 -0.5900 -0.00000
32 -0.3606 -0.00000
33 -0.2558 -0.00000
34 -0.1306 -0.00000
35 -0.1038 -0.00000
36 0.1165 -0.00000
37 0.1463 -0.00000
38 0.1935 -0.00000
39 0.2570 -0.00000
40 0.3095 -0.00000
41 0.3183 -0.00000
42 0.3557 -0.00000
43 0.4055 -0.00000
44 0.4329 -0.00000
45 0.4560 -0.00000
46 0.5040 -0.00000
47 0.5347 -0.00000
48 0.5442 -0.00000
49 0.5658 -0.00000
50 0.5907 -0.00000
51 0.6199 -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 -25.9259 1.00000
2 -25.4361 1.00000
3 -23.5240 1.00000
4 -19.4437 1.00000
5 -17.4579 1.00000
6 -17.1599 1.00000
7 -15.3746 1.00000
8 -14.6838 1.00000
9 -13.3156 1.00000
10 -12.1983 1.00000
11 -11.9969 1.00000
12 -11.4222 1.00000
13 -11.3702 1.00000
14 -11.1320 1.00000
15 -10.8885 1.00000
16 -10.3899 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
19.739 27.547 -0.002 0.010 -0.001 -0.005 0.018 -0.001
27.547 38.449 -0.003 0.013 -0.001 -0.007 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 0.002 0.005 8.169 0.005
-0.001 -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 -0.002 -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 -0.018 -0.017 -0.015
27.465 38.334 -0.014 -0.012 -0.011 -0.026 -0.023 -0.021
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total augmentation occupancy for first ion, spin component: 1
9.209 -4.601 -1.621 -1.333 -1.786 0.635 0.408 0.702
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-1.621 1.139 5.204 -0.623 -0.419 -1.654 0.211 0.203
-1.333 0.818 -0.623 2.605 -0.526 0.210 -0.587 0.176
-1.786 1.238 -0.419 -0.526 4.906 0.203 0.176 -1.532
0.635 -0.404 -1.654 0.210 0.203 0.554 -0.064 -0.084
0.408 -0.198 0.211 -0.587 0.176 -0.064 0.155 -0.051
0.702 -0.442 0.203 0.176 -1.532 -0.084 -0.051 0.506
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 0.252 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 0.252 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
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-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 1069.52367 1770.50433 229.08436 223.70348 -378.01866 -307.25238
Hartree 1717.03061 2180.74810 1072.71099 119.09443 -295.71553 -225.34309
E(xc) -214.50270 -213.46653 -214.33538 0.77822 -0.08090 -0.25376
Local -3351.60510 -4493.32797 -1893.04600 -334.88334 668.91467 527.59002
n-local -85.75860 -84.26919 -95.22110 -1.74344 -3.27999 -1.75682
augment 13.03595 12.18629 16.42430 0.21467 0.72249 0.32733
Kinetic 848.59418 824.34633 880.01789 -7.19319 7.53278 6.60203
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7378510 -2.3344792 -3.4208003 -0.0291611 0.0748475 -0.0866726
in kB -0.3655436 -0.3116875 -0.4567274 -0.0038934 0.0099932 -0.0115721
external PRESSURE = -0.3779861 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.508E+02 -.666E+02 0.109E+03 0.517E+02 0.652E+02 0.420E-01 -.780E+00 0.149E+01 -.351E-03 -.365E-02 0.218E-03
-.510E+02 0.356E+02 0.897E+02 0.499E+02 -.379E+02 -.889E+02 0.100E+01 0.235E+01 -.767E+00 0.319E-02 -.708E-03 -.634E-03
-.123E+03 -.133E+03 0.764E+01 0.124E+03 0.133E+03 -.754E+01 -.470E+00 -.647E+00 -.567E-03 0.243E-02 -.825E-03 -.164E-03
0.773E+02 0.162E+03 -.865E+02 -.820E+02 -.166E+03 0.897E+02 0.467E+01 0.438E+01 -.316E+01 -.156E-02 -.490E-02 0.572E-03
-.526E+02 -.111E+03 0.116E+02 0.538E+02 0.115E+03 -.119E+02 -.119E+01 -.423E+01 0.280E+00 -.289E-02 -.284E-02 0.304E-02
0.115E+03 -.166E+03 0.521E+00 -.118E+03 0.172E+03 -.107E+01 0.291E+01 -.647E+01 0.512E+00 -.467E-02 0.241E-02 0.109E-02
-.805E+01 0.162E+02 0.743E+02 0.767E+01 -.179E+02 -.796E+02 0.389E+00 0.160E+01 0.532E+01 0.275E-03 -.443E-03 -.719E-03
-.408E+02 -.452E+02 0.429E+02 0.434E+02 0.483E+02 -.469E+02 -.258E+01 -.313E+01 0.402E+01 0.567E-03 0.124E-03 -.214E-03
-.276E+02 -.381E+02 -.525E+02 0.282E+02 0.399E+02 0.577E+02 -.593E+00 -.183E+01 -.533E+01 0.432E-03 0.151E-03 0.393E-03
-.206E+02 0.744E+02 -.261E+02 0.232E+02 -.795E+02 0.276E+02 -.248E+01 0.499E+01 -.148E+01 -.679E-03 0.185E-04 -.334E-04
0.297E+02 0.359E-01 -.703E+02 -.316E+02 0.245E+01 0.751E+02 0.198E+01 -.247E+01 -.468E+01 -.274E-03 -.118E-02 -.177E-03
0.595E+02 0.401E+02 0.290E+02 -.640E+02 -.412E+02 -.325E+02 0.447E+01 0.106E+01 0.340E+01 0.159E-03 -.621E-03 0.470E-03
-.595E+02 0.863E+01 0.109E+01 0.643E+02 -.101E+02 -.108E+01 -.485E+01 0.152E+01 -.147E-01 -.816E-03 -.119E-03 0.221E-04
0.548E+01 -.376E+02 0.532E+02 -.611E+01 0.401E+02 -.578E+02 0.636E+00 -.253E+01 0.462E+01 -.132E-03 -.341E-03 0.647E-03
0.379E+01 -.467E+02 -.451E+02 -.427E+01 0.500E+02 0.492E+02 0.469E+00 -.336E+01 -.412E+01 -.396E-03 -.577E-03 -.446E-03
0.781E+02 -.156E+02 0.630E+01 -.837E+02 0.153E+02 -.682E+01 0.567E+01 0.356E+00 0.538E+00 -.797E-03 0.157E-03 0.145E-03
0.326E+01 -.558E+02 -.561E+02 -.208E+01 0.588E+02 0.608E+02 -.124E+01 -.298E+01 -.463E+01 -.815E-03 0.419E-03 0.281E-03
-.112E+01 -.543E+02 0.520E+02 0.320E+01 0.570E+02 -.565E+02 -.210E+01 -.272E+01 0.446E+01 -.849E-03 0.532E-03 -.791E-04
-.176E+03 0.136E+03 0.541E+02 0.204E+03 -.148E+03 -.724E+02 -.280E+02 0.121E+02 0.182E+02 -.294E-02 -.595E-02 -.370E-02
0.132E+03 0.162E+03 -.153E+02 -.155E+03 -.197E+03 0.187E+02 0.232E+02 0.351E+02 -.343E+01 0.491E-03 -.185E-03 0.940E-04
0.146E+03 0.574E+02 -.183E+02 -.164E+03 -.860E+02 0.191E+02 0.178E+02 0.286E+02 -.781E+00 -.918E-02 -.118E-02 0.414E-02
-----------------------------------------------------------------------------------------------
-.198E+02 -.610E+02 -.144E+02 -.284E-13 -.284E-13 0.391E-13 0.198E+02 0.610E+02 0.144E+02 -.188E-01 -.197E-01 0.494E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.82548 10.13025 10.63763 0.118091 0.140068 0.054843
6.80083 10.97591 9.28438 -0.112093 -0.025038 0.016020
7.47710 12.09648 9.57255 0.170481 0.066729 0.099291
4.97820 7.68021 11.31852 -0.073839 -0.057031 0.002087
24.51920 10.17864 9.70005 -0.002661 -0.036884 -0.033120
3.70368 11.83367 10.46586 -0.042258 0.030119 -0.033814
6.72163 10.65849 8.23642 0.003785 -0.101153 0.031345
7.97118 12.69746 8.80306 0.003995 -0.019173 -0.008962
7.58601 12.45212 10.60580 -0.036346 -0.006306 -0.115147
5.45452 6.73503 11.59715 0.112712 -0.088250 -0.002565
4.60552 8.17499 12.22713 -0.002038 0.018767 0.071336
4.12286 7.47780 10.66168 -0.077105 -0.034985 -0.065825
25.59067 9.84622 9.70344 -0.002224 0.013412 -0.003138
24.39135 10.71585 8.73176 0.003728 -0.016162 0.016908
24.42684 10.88458 10.55550 -0.012290 -0.005901 0.016845
2.61188 11.76286 10.36310 0.026203 0.034527 0.019984
3.95240 12.40863 11.37007 -0.062477 0.048616 0.069867
4.12064 12.35900 9.59224 -0.031765 0.022927 -0.037710
5.94014 8.49065 10.62806 0.029935 0.047865 -0.086549
23.75929 9.05477 9.81157 0.017700 0.037184 -0.000696
4.21409 10.50248 10.55501 -0.031534 -0.069332 -0.011000
-----------------------------------------------------------------------------------
total drift: 0.011494 -0.003101 -0.002531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6861201036 eV
energy without entropy= -111.6667751019 energy(sigma->0) = -111.67967177
d Force = 0.1462628E-02[ 0.717E-03, 0.221E-02] d Energy = 0.1422643E-02 0.400E-04
d Force = 0.1180954E+01[ 0.119E+01, 0.118E+01] d Ewald = 0.1180959E+01-0.488E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6259889E-04 (-0.6255350E-02)
number of electron 54.0000002 magnetization 1.7372813
augmentation part 2.3881329 magnetization 0.1748851
free energy = -0.111686186528E+03 energy without entropy= -0.111666668245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1162855E-03 (-0.1344806E-03)
number of electron 54.0000002 magnetization 1.7370305
augmentation part 2.3881727 magnetization 0.1773206
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8244
0.8244
free energy = -0.111686302813E+03 energy without entropy= -0.111666482689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1826451E-04 (-0.5296069E-05)
number of electron 54.0000002 magnetization 1.7371241
augmentation part 2.3875853 magnetization 0.1705115
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6819
1.0362 0.3276
free energy = -0.111686284549E+03 energy without entropy= -0.111667389562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1089002E-04 (-0.2686930E-05)
number of electron 54.0000002 magnetization 1.7371979
augmentation part 2.3879132 magnetization 0.1731264
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0274
1.8086 0.8511 0.4223
free energy = -0.111686295439E+03 energy without entropy= -0.111666946857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1283840E-04 (-0.3202038E-05)
number of electron 54.0000002 magnetization 1.7369500
augmentation part 2.3888210 magnetization 0.1842296
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9600
2.0788 0.9177 0.4217 0.4217
free energy = -0.111686308277E+03 energy without entropy= -0.111665645662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2642319E-04 (-0.2093868E-05)
number of electron 54.0000002 magnetization 1.7369373
augmentation part 2.3878032 magnetization 0.1721434
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0025
2.2204 1.2365 0.7832 0.3861 0.3861
free energy = -0.111686281854E+03 energy without entropy= -0.111667076419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3395928E-04 (-0.3575336E-06)
number of electron 54.0000002 magnetization 1.7368985
augmentation part 2.3879171 magnetization 0.1733309
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0413
2.2546 1.4561 1.0857 0.6738 0.3887 0.3887
free energy = -0.111686315813E+03 energy without entropy= -0.111666953352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8506598E-05 (-0.4873620E-06)
number of electron 54.0000002 magnetization 1.7368985
augmentation part 2.3879171 magnetization 0.1733309
free energy = -0.111686324320E+03 energy without entropy= -0.111666780951E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3880 2 -59.2037 3 -59.4708 4 -59.9927 5 -59.2503
6 -60.0920 7 -42.6213 8 -42.6020 9 -42.5652 10 -42.3036
11 -42.3508 12 -42.2523 13 -42.1345 14 -41.4878 15 -41.4514
16 -42.3626 17 -42.3861 18 -42.3525 19 -81.1051 20 -79.6684
21 -81.1219
E-fermi : -4.5432 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 -26.0152 1.00000
2 -25.5245 1.00000
3 -24.4089 1.00000
4 -19.4838 1.00000
5 -17.4896 1.00000
6 -17.1857 1.00000
7 -15.6993 1.00000
8 -14.7454 1.00000
9 -13.4240 1.00000
10 -12.2484 1.00000
11 -12.0606 1.00000
12 -11.4724 1.00000
13 -11.4083 1.00000
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18 -10.3290 1.00000
19 -9.5171 1.00000
20 -9.0879 1.00000
21 -8.2036 1.00000
22 -7.9505 1.00000
23 -7.8232 1.00000
24 -7.5039 1.00000
25 -7.2954 1.00000
26 -6.4322 1.00000
27 -5.3755 1.00000
28 -4.6424 0.86794
29 -2.1552 -0.00000
30 -0.7005 -0.00000
31 -0.5907 -0.00000
32 -0.3587 -0.00000
33 -0.2535 -0.00000
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44 0.4357 -0.00000
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48 0.5443 -0.00000
49 0.5665 -0.00000
50 0.5912 -0.00000
51 0.6185 -0.00000
52 0.6241 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9251 1.00000
2 -25.4354 1.00000
3 -23.5159 1.00000
4 -19.4430 1.00000
5 -17.4610 1.00000
6 -17.1654 1.00000
7 -15.3752 1.00000
8 -14.6765 1.00000
9 -13.3150 1.00000
10 -12.1983 1.00000
11 -11.9906 1.00000
12 -11.4234 1.00000
13 -11.3713 1.00000
14 -11.1349 1.00000
15 -10.8927 1.00000
16 -10.3912 1.00000
17 -10.2351 1.00000
18 -10.0613 1.00000
19 -9.0875 1.00000
20 -8.9311 1.00000
21 -8.0561 1.00000
22 -7.8415 1.00000
23 -7.7272 1.00000
24 -7.4569 1.00000
25 -7.2011 1.00000
26 -4.9712 1.00495
27 -4.4422 0.12711
28 -3.1032 -0.00000
29 -2.0997 -0.00000
30 -0.6138 -0.00000
31 -0.4862 -0.00000
32 -0.2685 -0.00000
33 -0.1699 -0.00000
34 -0.0681 -0.00000
35 0.0595 -0.00000
36 0.1779 -0.00000
37 0.2297 -0.00000
38 0.2912 -0.00000
39 0.3241 -0.00000
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48 0.6109 -0.00000
49 0.6162 -0.00000
50 0.6543 -0.00000
51 0.6667 -0.00000
52 0.7110 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002
27.547 38.448 -0.003 0.013 -0.001 -0.007 0.024 -0.002
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0.010 0.013 0.003 4.378 0.003 0.005 8.169 0.005
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0.018 0.024 0.005 8.169 0.005 0.009 15.250 0.008
-0.002 -0.002 -0.000 0.005 8.167 -0.000 0.008 15.246
pseudopotential strength for first ion, spin component: 2
19.679 27.465 -0.010 -0.009 -0.008 -0.018 -0.017 -0.015
27.465 38.334 -0.014 -0.012 -0.011 -0.026 -0.023 -0.021
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-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
9.210 -4.602 -1.624 -1.331 -1.791 0.636 0.407 0.704
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-1.624 1.140 5.205 -0.616 -0.426 -1.654 0.208 0.206
-1.331 0.818 -0.616 2.600 -0.525 0.208 -0.585 0.176
-1.791 1.241 -0.426 -0.525 4.911 0.205 0.176 -1.534
0.636 -0.405 -1.654 0.208 0.205 0.554 -0.063 -0.084
0.407 -0.198 0.208 -0.585 0.176 -0.063 0.155 -0.050
0.704 -0.443 0.206 0.176 -1.534 -0.084 -0.050 0.506
total augmentation occupancy for first ion, spin component: 2
0.567 -0.363 0.014 -0.050 0.011 -0.013 -0.019 -0.011
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0.011 0.071 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 1069.34608 1770.68781 228.50737 223.06408 -376.98571 -307.38768
Hartree 1716.93240 2180.67232 1072.29765 118.87997 -295.26301 -225.56216
E(xc) -214.50039 -213.46383 -214.33238 0.77784 -0.07914 -0.25487
Local -3351.36031 -4493.37728 -1892.06429 -334.06901 667.51759 528.00489
n-local -85.74959 -84.26077 -95.23249 -1.74673 -3.27611 -1.74924
augment 13.03582 12.18424 16.42343 0.21583 0.72218 0.32407
Kinetic 848.59142 824.32969 880.01697 -7.17480 7.47866 6.58855
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7604375 -2.2836785 -3.4395897 -0.0528361 0.1144721 -0.0364461
in kB -0.3685592 -0.3049048 -0.4592360 -0.0070544 0.0152837 -0.0048661
external PRESSURE = -0.3775667 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.591E-01 -.753E+00 0.147E+01 -.592E-03 -.182E-03 0.141E-02
-.509E+02 0.357E+02 0.895E+02 0.498E+02 -.381E+02 -.888E+02 0.971E+00 0.233E+01 -.769E+00 -.132E-02 -.128E-02 0.228E-02
-.123E+03 -.133E+03 0.766E+01 0.124E+03 0.134E+03 -.756E+01 -.434E+00 -.625E+00 -.431E-02 -.112E-02 -.170E-02 0.111E-02
0.771E+02 0.162E+03 -.864E+02 -.818E+02 -.166E+03 0.896E+02 0.467E+01 0.439E+01 -.317E+01 -.318E-03 -.775E-04 0.518E-03
-.525E+02 -.111E+03 0.115E+02 0.537E+02 0.115E+03 -.118E+02 -.118E+01 -.424E+01 0.265E+00 0.204E-02 0.422E-02 0.174E-02
0.115E+03 -.166E+03 0.600E+00 -.118E+03 0.172E+03 -.116E+01 0.291E+01 -.647E+01 0.514E+00 0.655E-03 -.187E-02 0.780E-03
-.808E+01 0.163E+02 0.742E+02 0.770E+01 -.180E+02 -.795E+02 0.387E+00 0.161E+01 0.531E+01 -.176E-03 -.197E-03 0.427E-03
-.408E+02 -.451E+02 0.429E+02 0.434E+02 0.481E+02 -.469E+02 -.258E+01 -.311E+01 0.401E+01 -.807E-04 -.221E-03 0.189E-03
-.277E+02 -.382E+02 -.524E+02 0.282E+02 0.400E+02 0.576E+02 -.601E+00 -.184E+01 -.532E+01 -.294E-03 -.391E-03 0.203E-03
-.207E+02 0.744E+02 -.261E+02 0.234E+02 -.796E+02 0.275E+02 -.249E+01 0.500E+01 -.148E+01 -.107E-03 0.477E-04 0.562E-04
0.296E+02 0.448E-01 -.703E+02 -.316E+02 0.246E+01 0.751E+02 0.198E+01 -.248E+01 -.470E+01 0.544E-04 0.390E-04 -.577E-04
0.595E+02 0.402E+02 0.290E+02 -.640E+02 -.413E+02 -.325E+02 0.447E+01 0.106E+01 0.340E+01 0.267E-04 0.211E-05 0.130E-03
-.594E+02 0.865E+01 0.110E+01 0.642E+02 -.101E+02 -.109E+01 -.484E+01 0.152E+01 -.124E-01 0.850E-03 0.325E-03 -.158E-04
0.548E+01 -.376E+02 0.532E+02 -.611E+01 0.401E+02 -.578E+02 0.636E+00 -.253E+01 0.462E+01 0.264E-03 0.736E-03 -.408E-03
0.381E+01 -.467E+02 -.451E+02 -.430E+01 0.500E+02 0.493E+02 0.471E+00 -.337E+01 -.413E+01 0.685E-04 0.734E-03 0.483E-03
0.781E+02 -.156E+02 0.632E+01 -.837E+02 0.153E+02 -.684E+01 0.566E+01 0.353E+00 0.539E+00 0.265E-03 -.239E-03 0.132E-03
0.325E+01 -.558E+02 -.560E+02 -.207E+01 0.588E+02 0.607E+02 -.124E+01 -.298E+01 -.462E+01 0.629E-04 -.440E-03 -.496E-04
-.118E+01 -.542E+02 0.520E+02 0.325E+01 0.570E+02 -.565E+02 -.211E+01 -.271E+01 0.446E+01 -.697E-04 -.406E-03 0.361E-03
-.176E+03 0.136E+03 0.543E+02 0.204E+03 -.148E+03 -.726E+02 -.279E+02 0.121E+02 0.182E+02 -.911E-03 0.204E-02 0.150E-02
0.131E+03 0.162E+03 -.152E+02 -.155E+03 -.197E+03 0.186E+02 0.232E+02 0.351E+02 -.340E+01 -.853E-03 -.281E-03 0.411E-03
0.146E+03 0.574E+02 -.185E+02 -.164E+03 -.860E+02 0.193E+02 0.178E+02 0.286E+02 -.803E+00 0.170E-02 -.629E-03 0.201E-02
-----------------------------------------------------------------------------------------------
-.198E+02 -.610E+02 -.144E+02 -.284E-13 -.426E-13 0.107E-13 0.198E+02 0.610E+02 0.144E+02 0.150E-03 0.230E-03 0.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.82350 10.13056 10.63860 0.146190 0.147136 0.037743
6.80157 10.97601 9.28522 -0.160318 -0.078300 0.014180
7.47683 12.09617 9.57240 0.230451 0.136061 0.094824
4.97817 7.67947 11.31830 -0.039635 -0.030710 -0.025220
24.51921 10.17906 9.70029 0.005623 -0.072772 -0.045121
3.70237 11.83437 10.46639 -0.047770 0.035963 -0.042121
6.72263 10.65631 8.23756 0.006977 -0.095270 0.041849
7.97360 12.69572 8.80189 -0.014854 -0.037201 0.014598
7.58705 12.45418 10.60525 -0.045811 -0.015331 -0.128168
5.45586 6.73560 11.59578 0.121601 -0.110768 0.004813
4.60653 8.17371 12.22659 -0.011322 0.030352 0.091886
4.12351 7.47691 10.66187 -0.094706 -0.038984 -0.077298
25.59106 9.84599 9.70325 -0.017232 0.020426 -0.001943
24.39140 10.71589 8.73198 0.002545 -0.013447 0.014084
24.42653 10.88450 10.55520 -0.013649 0.003389 0.029986
2.61009 11.76389 10.36325 0.042578 0.035410 0.020782
3.95119 12.40985 11.37024 -0.064056 0.048386 0.071146
4.12050 12.35899 9.59260 -0.038786 0.021395 -0.032465
5.93987 8.49126 10.62670 0.007657 0.032291 -0.071439
23.75932 9.05437 9.81132 0.027375 0.054884 -0.000666
4.21273 10.50329 10.55632 -0.042858 -0.072911 -0.011450
-----------------------------------------------------------------------------------
total drift: 0.010663 -0.006602 -0.007410
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6863243198 eV
energy without entropy= -111.6667809507 energy(sigma->0) = -111.67980986
d Force = 0.1712053E-03[-0.253E-05, 0.345E-03] d Energy = 0.2042162E-03-0.330E-04
d Force = 0.5711220E+00[ 0.572E+00, 0.570E+00] d Ewald = 0.5711226E+00-0.547E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2601904E-02 (-0.3595052E-01)
number of electron 54.0000009 magnetization 1.7372610
augmentation part 2.3863750 magnetization 0.1693768
free energy = -0.111688917718E+03 energy without entropy= -0.111670102639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4690488E-03 (-0.7627533E-03)
number of electron 54.0000009 magnetization 1.7370358
augmentation part 2.3864664 magnetization 0.1775974
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6807
0.6807
free energy = -0.111689386767E+03 energy without entropy= -0.111669359390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1113204E-04 (-0.2960119E-04)
number of electron 54.0000009 magnetization 1.7370337
augmentation part 2.3860709 magnetization 0.1736695
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9611
1.3180 0.6042
free energy = -0.111689375634E+03 energy without entropy= -0.111670186024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5365343E-04 (-0.9763234E-05)
number of electron 54.0000009 magnetization 1.7374465
augmentation part 2.3851449 magnetization 0.1592889
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
1.3504 0.5477 0.5477
free energy = -0.111689429288E+03 energy without entropy= -0.111671745092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6813821E-04 (-0.7818899E-05)
number of electron 54.0000009 magnetization 1.7373975
augmentation part 2.3869375 magnetization 0.1799953
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9802
2.2200 0.9165 0.3921 0.3921
free energy = -0.111689361150E+03 energy without entropy= -0.111669112042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5589722E-04 (-0.3858829E-05)
number of electron 54.0000009 magnetization 1.7372914
augmentation part 2.3867294 magnetization 0.1796062
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9831
2.3248 1.0049 0.7885 0.3986 0.3986
free energy = -0.111689417047E+03 energy without entropy= -0.111669357222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1214353E-04 (-0.1370808E-05)
number of electron 54.0000009 magnetization 1.7373223
augmentation part 2.3861311 magnetization 0.1728850
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9988
2.3921 1.0899 1.0899 0.6310 0.3950 0.3950
free energy = -0.111689429190E+03 energy without entropy= -0.111670185742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2118098E-04 (-0.2431996E-06)
number of electron 54.0000009 magnetization 1.7373158
augmentation part 2.3862680 magnetization 0.1744635
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9071
2.3889 1.0814 1.0814 0.6108 0.3934 0.3934 0.4005
free energy = -0.111689450371E+03 energy without entropy= -0.111670013623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3482798E-05 (-0.6638269E-07)
number of electron 54.0000009 magnetization 1.7373158
augmentation part 2.3862680 magnetization 0.1744635
free energy = -0.111689453854E+03 energy without entropy= -0.111670046273E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3826 2 -59.2050 3 -59.4716 4 -59.9930 5 -59.2530
6 -60.0930 7 -42.6179 8 -42.5953 9 -42.5909 10 -42.3052
11 -42.3592 12 -42.2627 13 -42.1350 14 -41.4933 15 -41.4557
16 -42.3667 17 -42.3756 18 -42.3504 19 -81.0890 20 -79.6726
21 -81.1157
E-fermi : -4.5463 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 -25.9905 1.00000
2 -25.4981 1.00000
3 -24.4149 1.00000
4 -19.4657 1.00000
5 -17.4826 1.00000
6 -17.1829 1.00000
7 -15.7018 1.00000
8 -14.7517 1.00000
9 -13.4114 1.00000
10 -12.2292 1.00000
11 -12.0496 1.00000
12 -11.4619 1.00000
13 -11.3981 1.00000
14 -11.1639 1.00000
15 -10.9017 1.00000
16 -10.7104 1.00000
17 -10.4394 1.00000
18 -10.3330 1.00000
19 -9.5210 1.00000
20 -9.0941 1.00000
21 -8.2050 1.00000
22 -7.9499 1.00000
23 -7.8210 1.00000
24 -7.4932 1.00000
25 -7.2912 1.00000
26 -6.4362 1.00000
27 -5.3785 1.00000
28 -4.6457 0.86855
29 -2.1673 -0.00000
30 -0.6976 -0.00000
31 -0.5859 -0.00000
32 -0.3534 -0.00000
33 -0.2471 -0.00000
34 -0.1220 -0.00000
35 -0.1039 -0.00000
36 0.1321 -0.00000
37 0.1608 -0.00000
38 0.2045 -0.00000
39 0.2703 -0.00000
40 0.3280 -0.00000
41 0.3413 -0.00000
42 0.3805 -0.00000
43 0.4308 -0.00000
44 0.4588 -0.00000
45 0.4857 -0.00000
46 0.5205 -0.00000
47 0.5559 -0.00000
48 0.5794 -0.00000
49 0.5984 -0.00000
50 0.6163 -0.00000
51 0.6359 -0.00000
52 0.6448 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8999 1.00000
2 -25.4087 1.00000
3 -23.5214 1.00000
4 -19.4250 1.00000
5 -17.4541 1.00000
6 -17.1627 1.00000
7 -15.3776 1.00000
8 -14.6828 1.00000
9 -13.3015 1.00000
10 -12.1792 1.00000
11 -11.9801 1.00000
12 -11.4126 1.00000
13 -11.3615 1.00000
14 -11.1267 1.00000
15 -10.8865 1.00000
16 -10.3864 1.00000
17 -10.2392 1.00000
18 -10.0654 1.00000
19 -9.0911 1.00000
20 -8.9361 1.00000
21 -8.0568 1.00000
22 -7.8400 1.00000
23 -7.7234 1.00000
24 -7.4477 1.00000
25 -7.1963 1.00000
26 -4.9740 1.00498
27 -4.4450 0.12647
28 -3.1076 -0.00000
29 -2.1118 -0.00000
30 -0.6213 -0.00000
31 -0.4879 -0.00000
32 -0.2726 -0.00000
33 -0.1811 -0.00000
34 -0.0769 -0.00000
35 0.0466 -0.00000
36 0.1554 -0.00000
37 0.2049 -0.00000
38 0.2790 -0.00000
39 0.3055 -0.00000
40 0.3508 -0.00000
41 0.3906 -0.00000
42 0.4080 -0.00000
43 0.4612 -0.00000
44 0.4814 -0.00000
45 0.5087 -0.00000
46 0.5436 -0.00000
47 0.5734 -0.00000
48 0.5829 -0.00000
49 0.5989 -0.00000
50 0.6410 -0.00000
51 0.6478 -0.00000
52 0.6940 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.001 -0.004 0.018 -0.002
27.546 38.447 -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 8.169 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 8.169 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
19.679 27.463 -0.010 -0.009 -0.008 -0.018 -0.016 -0.015
27.463 38.333 -0.013 -0.012 -0.011 -0.025 -0.023 -0.021
-0.010 -0.013 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 4.355 -0.004 -0.004 8.126
-0.018 -0.025 8.128 -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
9.190 -4.589 -1.617 -1.343 -1.779 0.634 0.412 0.699
-4.589 2.592 1.135 0.825 1.234 -0.403 -0.201 -0.440
-1.617 1.135 5.187 -0.604 -0.424 -1.647 0.203 0.205
-1.343 0.825 -0.604 2.599 -0.528 0.203 -0.585 0.177
-1.779 1.234 -0.424 -0.528 4.907 0.204 0.177 -1.533
0.634 -0.403 -1.647 0.203 0.204 0.551 -0.061 -0.084
0.412 -0.201 0.203 -0.585 0.177 -0.061 0.155 -0.051
0.699 -0.440 0.205 0.177 -1.533 -0.084 -0.051 0.506
total augmentation occupancy for first ion, spin component: 2
0.567 -0.362 0.015 -0.050 0.011 -0.013 -0.019 -0.011
-0.362 0.298 0.070 0.253 0.071 -0.001 -0.007 -0.003
0.015 0.070 0.161 0.156 0.064 -0.044 -0.001 -0.004
-0.050 0.253 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 1069.07257 1769.21188 227.78063 222.31586 -374.88665 -307.77013
Hartree 1716.58343 2179.98475 1071.14858 118.59254 -294.16524 -225.85401
E(xc) -214.46475 -213.43049 -214.29842 0.77607 -0.07569 -0.25617
Local -3350.75618 -4491.38331 -1890.09064 -333.16343 664.43463 528.68033
n-local -85.69108 -84.20297 -95.17099 -1.74352 -3.26232 -1.75537
augment 13.03121 12.18066 16.41633 0.21772 0.71763 0.32572
Kinetic 848.35607 824.14763 879.82624 -7.14660 7.32293 6.62613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9245989 -2.5476992 -3.4441372 -0.1513681 0.0852875 -0.0035002
in kB -0.3904772 -0.3401555 -0.4598432 -0.0202099 0.0113871 -0.0004673
external PRESSURE = -0.3968253 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.674E+02 0.109E+03 0.521E+02 0.659E+02 0.156E-01 -.744E+00 0.151E+01 0.100E-02 -.679E-04 0.157E-02
-.509E+02 0.351E+02 0.893E+02 0.498E+02 -.374E+02 -.885E+02 0.101E+01 0.237E+01 -.762E+00 0.263E-03 -.148E-02 0.232E-02
-.123E+03 -.132E+03 0.789E+01 0.123E+03 0.133E+03 -.787E+01 -.458E+00 -.674E+00 -.704E-01 0.180E-02 0.126E-03 0.212E-02
0.765E+02 0.161E+03 -.861E+02 -.812E+02 -.166E+03 0.892E+02 0.467E+01 0.440E+01 -.317E+01 0.986E-04 -.150E-02 0.658E-03
-.526E+02 -.111E+03 0.114E+02 0.538E+02 0.115E+03 -.117E+02 -.118E+01 -.425E+01 0.268E+00 0.701E-03 0.249E-02 -.183E-02
0.115E+03 -.165E+03 0.762E+00 -.117E+03 0.172E+03 -.132E+01 0.292E+01 -.646E+01 0.545E+00 -.909E-03 0.129E-03 0.109E-02
-.824E+01 0.165E+02 0.741E+02 0.787E+01 -.182E+02 -.794E+02 0.373E+00 0.164E+01 0.530E+01 0.162E-03 -.168E-03 0.191E-03
-.409E+02 -.447E+02 0.430E+02 0.435E+02 0.478E+02 -.470E+02 -.259E+01 -.308E+01 0.402E+01 0.340E-03 -.285E-04 0.333E-03
-.276E+02 -.384E+02 -.524E+02 0.282E+02 0.402E+02 0.577E+02 -.603E+00 -.187E+01 -.535E+01 0.120E-03 -.165E-03 0.227E-03
-.210E+02 0.743E+02 -.259E+02 0.236E+02 -.794E+02 0.274E+02 -.252E+01 0.499E+01 -.147E+01 -.896E-04 -.140E-03 0.151E-03
0.294E+02 0.832E-01 -.704E+02 -.314E+02 0.243E+01 0.752E+02 0.197E+01 -.248E+01 -.471E+01 0.691E-04 -.168E-03 0.234E-03
0.594E+02 0.402E+02 0.290E+02 -.640E+02 -.413E+02 -.325E+02 0.448E+01 0.106E+01 0.341E+01 0.221E-04 -.308E-03 0.183E-03
-.594E+02 0.864E+01 0.112E+01 0.642E+02 -.101E+02 -.110E+01 -.483E+01 0.152E+01 -.101E-01 0.530E-03 0.204E-03 -.476E-04
0.548E+01 -.377E+02 0.532E+02 -.612E+01 0.402E+02 -.579E+02 0.637E+00 -.253E+01 0.463E+01 -.412E-04 0.416E-03 -.407E-03
0.386E+01 -.467E+02 -.451E+02 -.435E+01 0.501E+02 0.493E+02 0.477E+00 -.337E+01 -.413E+01 0.117E-03 0.507E-03 0.167E-03
0.780E+02 -.156E+02 0.634E+01 -.836E+02 0.153E+02 -.686E+01 0.566E+01 0.350E+00 0.538E+00 0.881E-05 0.102E-03 0.189E-03
0.326E+01 -.558E+02 -.559E+02 -.209E+01 0.588E+02 0.606E+02 -.124E+01 -.298E+01 -.461E+01 -.619E-04 0.838E-05 0.148E-03
-.131E+01 -.541E+02 0.520E+02 0.338E+01 0.568E+02 -.565E+02 -.212E+01 -.270E+01 0.445E+01 -.206E-03 0.621E-04 0.307E-03
-.175E+03 0.136E+03 0.547E+02 0.203E+03 -.148E+03 -.730E+02 -.278E+02 0.122E+02 0.183E+02 0.162E-03 0.145E-02 -.131E-02
0.131E+03 0.162E+03 -.151E+02 -.155E+03 -.197E+03 0.185E+02 0.232E+02 0.351E+02 -.339E+01 -.481E-03 -.536E-03 -.121E-03
0.146E+03 0.573E+02 -.190E+02 -.164E+03 -.859E+02 0.198E+02 0.178E+02 0.286E+02 -.836E+00 -.150E-02 0.322E-03 0.418E-02
-----------------------------------------------------------------------------------------------
-.199E+02 -.610E+02 -.145E+02 -.114E-12 -.142E-13 0.249E-13 0.199E+02 0.610E+02 0.145E+02 0.211E-02 0.126E-02 0.104E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.82129 10.13313 10.64111 0.132073 0.115796 0.025353
6.80100 10.97520 9.28717 -0.083580 0.051080 0.052660
7.47928 12.09730 9.57333 0.151705 -0.015973 -0.047141
4.97760 7.67752 11.31750 0.051823 0.015774 -0.061983
24.51931 10.17898 9.70020 0.018286 -0.077652 -0.034704
3.69901 11.83629 10.46695 -0.008070 0.033304 -0.013372
6.72480 10.65051 8.24047 0.009109 -0.082037 0.053016
7.97846 12.69160 8.79964 -0.019574 -0.041817 0.030606
7.58861 12.45827 10.60242 -0.042983 0.006707 -0.052282
5.46025 6.73535 11.59297 0.108038 -0.105986 0.002851
4.60850 8.17144 12.22665 -0.017658 0.030731 0.092438
4.12361 7.47455 10.66128 -0.105205 -0.042144 -0.080065
25.59164 9.84579 9.70281 -0.029923 0.025625 0.001492
24.39153 10.71579 8.73262 0.000747 -0.005495 -0.003529
24.42571 10.88438 10.55499 -0.008876 0.001442 0.033021
2.60691 11.76648 10.36384 0.038978 0.031604 0.014828
3.94782 12.41303 11.37151 -0.071293 0.027838 0.039214
4.11970 12.35924 9.59293 -0.050710 0.017517 -0.022548
5.93941 8.49296 10.62293 -0.055529 0.010358 -0.019288
23.75974 9.05426 9.81078 0.023495 0.046922 0.000849
4.20931 10.50403 10.55889 -0.040852 -0.043593 -0.011416
-----------------------------------------------------------------------------------
total drift: 0.013796 0.000663 -0.007883
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6894538542 eV
energy without entropy= -111.6700462731 energy(sigma->0) = -111.68298466
d Force = 0.3142896E-02[ 0.242E-02, 0.386E-02] d Energy = 0.3129534E-02 0.134E-04
d Force = 0.2476112E+01[ 0.248E+01, 0.247E+01] d Ewald = 0.2476116E+01-0.443E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003130 1 .order -0.003143 -0.003861 -0.002425
(g-gl).g = 0.139E-01 g.g = 0.142E-01 gl.gl = 0.180E-01
g(Force) = 0.142E-01 g(Stress)= 0.000E+00 ortho =-0.251E-04
gamma = 0.77163
trial = 0.27174
opt step = 0.73060 (harmonic = 0.73060) maximal distance =0.01306421
next E = -111.691515 (d E = -0.00519)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5164356E-03 (-0.1024839E+00)
number of electron 54.0000021 magnetization 1.7379820
augmentation part 2.3834577 magnetization 0.1658723
free energy = -0.111689966807E+03 energy without entropy= -0.111671696303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1369114E-02 (-0.2178651E-02)
number of electron 54.0000021 magnetization 1.7376960
augmentation part 2.3835893 magnetization 0.1787314
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
0.7025
free energy = -0.111691335921E+03 energy without entropy= -0.111671162164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.5523529E-04 (-0.8266459E-04)
number of electron 54.0000021 magnetization 1.7377335
augmentation part 2.3830286 magnetization 0.1734708
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9763
1.3190 0.6336
free energy = -0.111691280685E+03 energy without entropy= -0.111672332592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1306740E-03 (-0.3205091E-04)
number of electron 54.0000021 magnetization 1.7382725
augmentation part 2.3813413 magnetization 0.1481919
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7863
1.3338 0.5125 0.5125
free energy = -0.111691411359E+03 energy without entropy= -0.111675167843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1779551E-03 (-0.1479809E-04)
number of electron 54.0000021 magnetization 1.7384613
augmentation part 2.3835784 magnetization 0.1740490
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
2.1439 0.9250 0.3994 0.3994
free energy = -0.111691233404E+03 energy without entropy= -0.111671737937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1499735E-03 (-0.1118338E-04)
number of electron 54.0000021 magnetization 1.7382612
augmentation part 2.3841470 magnetization 0.1842588
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0032
2.2122 1.1834 0.8025 0.4089 0.4089
free energy = -0.111691383378E+03 energy without entropy= -0.111670895327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1549105E-04 (-0.5547659E-05)
number of electron 54.0000021 magnetization 1.7384618
augmentation part 2.3828807 magnetization 0.1700860
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
2.4070 1.6683 1.1097 0.6676 0.4016 0.4016
free energy = -0.111691398869E+03 energy without entropy= -0.111672662703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6004491E-04 (-0.2235149E-05)
number of electron 54.0000021 magnetization 1.7384275
augmentation part 2.3834188 magnetization 0.1760873
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
2.3450 1.2549 1.2549 0.3992 0.3992 0.7531 0.6029
free energy = -0.111691458914E+03 energy without entropy= -0.111671978391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1021291E-04 (-0.2068283E-05)
number of electron 54.0000021 magnetization 1.7384181
augmentation part 2.3832619 magnetization 0.1742867
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0120
2.3141 1.2032 1.2032 0.9747 0.9747 0.3996 0.3996 0.6269
free energy = -0.111691469127E+03 energy without entropy= -0.111672212504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6178288E-07 (-0.6716296E-06)
number of electron 54.0000021 magnetization 1.7384181
augmentation part 2.3832619 magnetization 0.1742867
free energy = -0.111691469188E+03 energy without entropy= -0.111672235673E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3731 2 -59.2073 3 -59.4733 4 -59.9933 5 -59.2577
6 -60.0942 7 -42.6117 8 -42.5839 9 -42.6351 10 -42.3067
11 -42.3722 12 -42.2796 13 -42.1346 14 -41.5152 15 -41.4517
16 -42.3731 17 -42.3575 18 -42.3463 19 -81.0615 20 -79.6796
21 -81.1046
E-fermi : -4.5515 XC(G=0): -0.2781 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9495 1.00000
2 -25.4518 1.00000
3 -24.4250 1.00000
4 -19.4350 1.00000
5 -17.4701 1.00000
6 -17.1774 1.00000
7 -15.7063 1.00000
8 -14.7621 1.00000
9 -13.3898 1.00000
10 -12.1965 1.00000
11 -12.0309 1.00000
12 -11.4437 1.00000
13 -11.3805 1.00000
14 -11.1490 1.00000
15 -10.8903 1.00000
16 -10.7188 1.00000
17 -10.4293 1.00000
18 -10.3402 1.00000
19 -9.5278 1.00000
20 -9.1038 1.00000
21 -8.2065 1.00000
22 -7.9481 1.00000
23 -7.8171 1.00000
24 -7.4744 1.00000
25 -7.2833 1.00000
26 -6.4431 1.00000
27 -5.3837 1.00000
28 -4.6512 0.86934
29 -2.1875 -0.00000
30 -0.6976 -0.00000
31 -0.5820 -0.00000
32 -0.3481 -0.00000
33 -0.2449 -0.00000
34 -0.1208 -0.00000
35 -0.1069 -0.00000
36 0.1403 -0.00000
37 0.1715 -0.00000
38 0.2113 -0.00000
39 0.2798 -0.00000
40 0.3340 -0.00000
41 0.3573 -0.00000
42 0.3909 -0.00000
43 0.4381 -0.00000
44 0.4717 -0.00000
45 0.4942 -0.00000
46 0.5305 -0.00000
47 0.5654 -0.00000
48 0.5923 -0.00000
49 0.6100 -0.00000
50 0.6332 -0.00000
51 0.6508 -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 -25.8580 1.00000
2 -25.3621 1.00000
3 -23.5308 1.00000
4 -19.3944 1.00000
5 -17.4421 1.00000
6 -17.1574 1.00000
7 -15.3818 1.00000
8 -14.6933 1.00000
9 -13.2784 1.00000
10 -12.1462 1.00000
11 -11.9621 1.00000
12 -11.3941 1.00000
13 -11.3447 1.00000
14 -11.1123 1.00000
15 -10.8752 1.00000
16 -10.3781 1.00000
17 -10.2461 1.00000
18 -10.0726 1.00000
19 -9.0972 1.00000
20 -8.9439 1.00000
21 -8.0572 1.00000
22 -7.8368 1.00000
23 -7.7173 1.00000
24 -7.4312 1.00000
25 -7.1873 1.00000
26 -4.9789 1.00501
27 -4.4500 0.12565
28 -3.1150 -0.00000
29 -2.1320 -0.00000
30 -0.6242 -0.00000
31 -0.4877 -0.00000
32 -0.2726 -0.00000
33 -0.1869 -0.00000
34 -0.0820 -0.00000
35 0.0371 -0.00000
36 0.1403 -0.00000
37 0.1918 -0.00000
38 0.2695 -0.00000
39 0.2903 -0.00000
40 0.3386 -0.00000
41 0.3822 -0.00000
42 0.3988 -0.00000
43 0.4528 -0.00000
44 0.4703 -0.00000
45 0.4958 -0.00000
46 0.5280 -0.00000
47 0.5630 -0.00000
48 0.5796 -0.00000
49 0.5863 -0.00000
50 0.6268 -0.00000
51 0.6335 -0.00000
52 0.6796 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 15.249 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 38.330 -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
9.154 -4.566 -1.603 -1.363 -1.760 0.629 0.421 0.692
-4.566 2.579 1.126 0.837 1.223 -0.400 -0.206 -0.436
-1.603 1.126 5.155 -0.583 -0.419 -1.635 0.196 0.203
-1.363 0.837 -0.583 2.599 -0.533 0.195 -0.585 0.179
-1.760 1.223 -0.419 -0.533 4.900 0.202 0.179 -1.530
0.629 -0.400 -1.635 0.195 0.202 0.547 -0.058 -0.083
0.421 -0.206 0.196 -0.585 0.179 -0.058 0.155 -0.052
0.692 -0.436 0.203 0.179 -1.530 -0.083 -0.052 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 0.160 0.156 0.064 -0.044 -0.001 -0.004
-0.050 0.254 0.156 0.537 0.154 -0.004 -0.048 -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 -0.048 -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 1068.61916 1766.68994 226.55411 221.04862 -371.33081 -308.41679
Hartree 1715.99681 2178.80319 1069.18278 118.10058 -292.24748 -226.41874
E(xc) -214.40370 -213.37293 -214.24101 0.77265 -0.06781 -0.26140
Local -3349.75129 -4487.98062 -1886.70708 -331.60524 659.07511 530.01480
n-local -85.59197 -84.12002 -95.05464 -1.73628 -3.26097 -1.72699
augment 13.02445 12.17775 16.40114 0.21830 0.72190 0.30887
Kinetic 847.96595 823.86407 879.46644 -7.11812 7.17253 6.53756
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1964246 -2.9944729 -3.4541119 -0.3195058 0.0624733 0.0373031
in kB -0.4267699 -0.3998064 -0.4611750 -0.0426587 0.0083411 0.0049805
external PRESSURE = -0.4292504 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.685E+02 0.108E+03 0.524E+02 0.670E+02 -.559E-01 -.748E+00 0.157E+01 0.184E-02 0.352E-04 0.229E-02
-.509E+02 0.340E+02 0.889E+02 0.499E+02 -.361E+02 -.880E+02 0.108E+01 0.242E+01 -.752E+00 0.908E-03 -.164E-02 0.310E-02
-.122E+03 -.131E+03 0.829E+01 0.123E+03 0.132E+03 -.840E+01 -.498E+00 -.755E+00 -.181E+00 0.287E-02 0.424E-03 0.294E-02
0.757E+02 0.161E+03 -.856E+02 -.801E+02 -.165E+03 0.886E+02 0.469E+01 0.441E+01 -.317E+01 0.431E-03 -.196E-02 0.105E-02
-.527E+02 -.111E+03 0.112E+02 0.539E+02 0.115E+03 -.115E+02 -.117E+01 -.426E+01 0.261E+00 0.141E-02 0.312E-02 0.462E-02
0.114E+03 -.165E+03 0.103E+01 -.117E+03 0.171E+03 -.160E+01 0.294E+01 -.644E+01 0.598E+00 -.106E-02 0.619E-03 0.163E-02
-.850E+01 0.168E+02 0.739E+02 0.817E+01 -.186E+02 -.791E+02 0.350E+00 0.168E+01 0.528E+01 0.347E-03 -.124E-03 0.250E-03
-.411E+02 -.442E+02 0.432E+02 0.437E+02 0.472E+02 -.472E+02 -.260E+01 -.302E+01 0.404E+01 0.562E-03 0.506E-04 0.459E-03
-.275E+02 -.387E+02 -.524E+02 0.281E+02 0.407E+02 0.579E+02 -.606E+00 -.193E+01 -.540E+01 0.271E-03 -.145E-03 0.397E-03
-.215E+02 0.742E+02 -.257E+02 0.241E+02 -.792E+02 0.272E+02 -.257E+01 0.496E+01 -.144E+01 -.950E-04 -.234E-03 0.288E-03
0.291E+02 0.147E+00 -.704E+02 -.311E+02 0.237E+01 0.752E+02 0.195E+01 -.248E+01 -.473E+01 0.130E-03 -.226E-03 0.422E-03
0.593E+02 0.402E+02 0.290E+02 -.640E+02 -.413E+02 -.325E+02 0.449E+01 0.107E+01 0.343E+01 0.356E-04 -.458E-03 0.289E-03
-.594E+02 0.863E+01 0.113E+01 0.641E+02 -.101E+02 -.113E+01 -.482E+01 0.151E+01 -.713E-02 0.664E-03 0.168E-03 -.434E-04
0.549E+01 -.377E+02 0.533E+02 -.613E+01 0.403E+02 -.579E+02 0.639E+00 -.254E+01 0.464E+01 0.327E-03 0.641E-03 -.236E-03
0.394E+01 -.467E+02 -.451E+02 -.443E+01 0.501E+02 0.493E+02 0.486E+00 -.337E+01 -.413E+01 -.197E-03 0.551E-03 0.544E-03
0.780E+02 -.156E+02 0.636E+01 -.836E+02 0.153E+02 -.689E+01 0.567E+01 0.344E+00 0.536E+00 -.156E-05 0.220E-03 0.278E-03
0.327E+01 -.557E+02 -.558E+02 -.212E+01 0.587E+02 0.603E+02 -.123E+01 -.296E+01 -.458E+01 -.135E-04 0.981E-04 0.238E-03
-.153E+01 -.539E+02 0.520E+02 0.360E+01 0.566E+02 -.565E+02 -.214E+01 -.268E+01 0.444E+01 -.230E-03 0.191E-03 0.446E-03
-.174E+03 0.136E+03 0.553E+02 0.201E+03 -.149E+03 -.738E+02 -.276E+02 0.122E+02 0.185E+02 0.610E-03 0.196E-02 -.155E-02
0.131E+03 0.162E+03 -.150E+02 -.155E+03 -.197E+03 0.184E+02 0.232E+02 0.352E+02 -.338E+01 -.665E-03 -.104E-02 0.775E-03
0.146E+03 0.572E+02 -.198E+02 -.164E+03 -.858E+02 0.207E+02 0.178E+02 0.286E+02 -.890E+00 -.182E-02 0.978E-03 0.605E-02
-----------------------------------------------------------------------------------------------
-.200E+02 -.611E+02 -.147E+02 -.142E-12 0.142E-13 0.249E-13 0.200E+02 0.611E+02 0.147E+02 0.633E-02 0.323E-02 0.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.81757 10.13747 10.64535 0.108856 0.044295 0.010303
6.80005 10.97382 9.29047 0.043879 0.264848 0.113789
7.48341 12.09920 9.57491 0.022188 -0.266856 -0.286579
4.97665 7.67423 11.31616 0.204977 0.088665 -0.124424
24.51947 10.17883 9.70005 0.040776 -0.085279 -0.004384
3.69334 11.83954 10.46790 0.059722 0.031359 0.036364
6.72847 10.64072 8.24540 0.012644 -0.058436 0.073345
7.98667 12.68463 8.79584 -0.029095 -0.049682 0.059470
7.59125 12.46518 10.59765 -0.038261 0.046580 0.077040
5.46766 6.73492 11.58822 0.084065 -0.095744 -0.001283
4.61181 8.16761 12.22675 -0.028422 0.032507 0.093080
4.12379 7.47056 10.66026 -0.123284 -0.046772 -0.085458
25.59263 9.84545 9.70207 -0.051294 0.035295 0.001871
24.39175 10.71563 8.73371 -0.001361 0.004626 -0.034894
24.42433 10.88419 10.55462 -0.002851 0.002861 0.035294
2.60155 11.77086 10.36484 0.032868 0.026085 0.004439
3.94214 12.41840 11.37366 -0.083537 -0.005528 -0.014772
4.11835 12.35968 9.59347 -0.071335 0.011829 -0.005817
5.93863 8.49583 10.61655 -0.158323 -0.022954 0.067463
23.76045 9.05406 9.80987 0.016271 0.034412 -0.002928
4.20355 10.50529 10.56323 -0.038481 0.007890 -0.011918
-----------------------------------------------------------------------------------
total drift: 0.020856 -0.005108 -0.000606
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6914691883 eV
energy without entropy= -111.6722356733 energy(sigma->0) = -111.68505802
d Force = 0.2051391E-02[ 0.806E-05, 0.409E-02] d Energy = 0.2015334E-02 0.361E-04
d Force = 0.4201845E+01[ 0.421E+01, 0.419E+01] d Ewald = 0.4201867E+01-0.220E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2334271E-02 (-0.2228519E-01)
number of electron 54.0000028 magnetization 1.7387153
augmentation part 2.3825260 magnetization 0.1706668
free energy = -0.111693803397E+03 energy without entropy= -0.111675116450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2972458E-03 (-0.4333467E-03)
number of electron 54.0000028 magnetization 1.7388673
augmentation part 2.3824141 magnetization 0.1726016
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
0.9199
free energy = -0.111694100643E+03 energy without entropy= -0.111675061270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2047580E-04 (-0.1330772E-04)
number of electron 54.0000028 magnetization 1.7385883
augmentation part 2.3827469 magnetization 0.1765876
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1117
1.1117 1.1117
free energy = -0.111694080167E+03 energy without entropy= -0.111674670469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1225967E-04 (-0.1940377E-04)
number of electron 54.0000029 magnetization 1.7388777
augmentation part 2.3809244 magnetization 0.1557513
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
1.8548 0.8402 0.1913
free energy = -0.111694092427E+03 energy without entropy= -0.111677430878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8146440E-04 (-0.6173175E-05)
number of electron 54.0000029 magnetization 1.7392565
augmentation part 2.3815175 magnetization 0.1613048
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
2.1922 0.8914 0.4532 0.4532
free energy = -0.111694010963E+03 energy without entropy= -0.111676481347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9657452E-05 (-0.4839030E-05)
number of electron 54.0000029 magnetization 1.7392565
augmentation part 2.3815175 magnetization 0.1613048
free energy = -0.111694020620E+03 energy without entropy= -0.111674238501E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.2059 3 -59.4710 4 -59.9956 5 -59.2618
6 -60.0925 7 -42.6010 8 -42.5873 9 -42.6266 10 -42.2954
11 -42.3594 12 -42.2677 13 -42.1436 14 -41.5109 15 -41.4552
16 -42.3717 17 -42.3533 18 -42.3448 19 -81.0540 20 -79.6898
21 -81.0963
E-fermi : -4.5565 XC(G=0): -0.2781 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9356 1.00000
2 -25.4392 1.00000
3 -24.4398 1.00000
4 -19.4380 1.00000
5 -17.4610 1.00000
6 -17.1675 1.00000
7 -15.7092 1.00000
8 -14.7593 1.00000
9 -13.3805 1.00000
10 -12.1856 1.00000
11 -12.0262 1.00000
12 -11.4367 1.00000
13 -11.3742 1.00000
14 -11.1412 1.00000
15 -10.8825 1.00000
16 -10.7290 1.00000
17 -10.4296 1.00000
18 -10.3432 1.00000
19 -9.5368 1.00000
20 -9.1006 1.00000
21 -8.1986 1.00000
22 -7.9408 1.00000
23 -7.8160 1.00000
24 -7.4748 1.00000
25 -7.2762 1.00000
26 -6.4509 1.00000
27 -5.3890 1.00000
28 -4.6552 0.86661
29 -2.1834 -0.00000
30 -0.6937 -0.00000
31 -0.5727 -0.00000
32 -0.3443 -0.00000
33 -0.2327 -0.00000
34 -0.1100 -0.00000
35 -0.0979 -0.00000
36 0.1432 -0.00000
37 0.1733 -0.00000
38 0.2199 -0.00000
39 0.2808 -0.00000
40 0.3381 -0.00000
41 0.3610 -0.00000
42 0.4034 -0.00000
43 0.4496 -0.00000
44 0.4789 -0.00000
45 0.5070 -0.00000
46 0.5357 -0.00000
47 0.5711 -0.00000
48 0.5973 -0.00000
49 0.6166 -0.00000
50 0.6332 -0.00000
51 0.6528 -0.00000
52 0.6655 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8439 1.00000
2 -25.3493 1.00000
3 -23.5446 1.00000
4 -19.3974 1.00000
5 -17.4329 1.00000
6 -17.1475 1.00000
7 -15.3840 1.00000
8 -14.6901 1.00000
9 -13.2688 1.00000
10 -12.1353 1.00000
11 -11.9576 1.00000
12 -11.3892 1.00000
13 -11.3364 1.00000
14 -11.1045 1.00000
15 -10.8673 1.00000
16 -10.3781 1.00000
17 -10.2488 1.00000
18 -10.0807 1.00000
19 -9.1055 1.00000
20 -8.9400 1.00000
21 -8.0486 1.00000
22 -7.8294 1.00000
23 -7.7169 1.00000
24 -7.4313 1.00000
25 -7.1798 1.00000
26 -4.9839 1.00500
27 -4.4559 0.12839
28 -3.1195 -0.00000
29 -2.1276 -0.00000
30 -0.6276 -0.00000
31 -0.4851 -0.00000
32 -0.2782 -0.00000
33 -0.1904 -0.00000
34 -0.0883 -0.00000
35 0.0314 -0.00000
36 0.1371 -0.00000
37 0.1852 -0.00000
38 0.2652 -0.00000
39 0.2869 -0.00000
40 0.3391 -0.00000
41 0.3730 -0.00000
42 0.3925 -0.00000
43 0.4442 -0.00000
44 0.4680 -0.00000
45 0.4900 -0.00000
46 0.5201 -0.00000
47 0.5573 -0.00000
48 0.5647 -0.00000
49 0.5798 -0.00000
50 0.6213 -0.00000
51 0.6275 -0.00000
52 0.6763 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 15.244
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 15.171 -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
9.122 -4.548 -1.596 -1.373 -1.746 0.626 0.424 0.687
-4.548 2.569 1.122 0.845 1.215 -0.398 -0.208 -0.433
-1.596 1.122 5.137 -0.574 -0.410 -1.628 0.192 0.199
-1.373 0.845 -0.574 2.599 -0.534 0.192 -0.584 0.179
-1.746 1.215 -0.410 -0.534 4.885 0.199 0.180 -1.524
0.626 -0.398 -1.628 0.192 0.199 0.544 -0.057 -0.082
0.424 -0.208 0.192 -0.584 0.180 -0.057 0.155 -0.052
0.687 -0.433 0.199 0.179 -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 0.256 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 0.256 0.157 0.543 0.154 -0.004 -0.049 -0.004
0.012 0.070 0.064 0.154 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 1068.76166 1766.25665 225.56506 221.52721 -370.16172 -308.94348
Hartree 1716.03966 2178.32689 1068.33678 118.03845 -291.55481 -226.57060
E(xc) -214.38109 -213.35135 -214.22072 0.77386 -0.06612 -0.26154
Local -3349.94497 -4487.00069 -1884.89545 -331.89718 657.33094 530.53215
n-local -85.60974 -84.12006 -95.02452 -1.72011 -3.23155 -1.76007
augment 13.03171 12.17642 16.40404 0.21372 0.71071 0.32482
Kinetic 847.91384 823.74864 879.39213 -7.17705 6.99574 6.70161
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2447695 -3.0193667 -3.4985490 -0.2411055 0.0231806 0.0229013
in kB -0.4332247 -0.4031301 -0.4671080 -0.0321911 0.0030949 0.0030577
external PRESSURE = -0.4344876 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.691E+02 0.108E+03 0.526E+02 0.674E+02 -.963E-01 -.758E+00 0.163E+01 0.100E-01 0.656E-02 0.133E-01
-.504E+02 0.338E+02 0.886E+02 0.494E+02 -.360E+02 -.878E+02 0.109E+01 0.237E+01 -.769E+00 -.572E-02 -.839E-02 0.268E-01
-.123E+03 -.131E+03 0.840E+01 0.123E+03 0.132E+03 -.849E+01 -.506E+00 -.729E+00 -.154E+00 -.837E-02 -.190E-01 0.110E-01
0.755E+02 0.161E+03 -.855E+02 -.800E+02 -.165E+03 0.886E+02 0.467E+01 0.442E+01 -.316E+01 0.144E-01 0.185E-01 -.425E-02
-.529E+02 -.111E+03 0.112E+02 0.541E+02 0.115E+03 -.114E+02 -.119E+01 -.425E+01 0.267E+00 0.294E-01 0.534E-01 0.104E-02
0.114E+03 -.165E+03 0.112E+01 -.117E+03 0.171E+03 -.169E+01 0.293E+01 -.643E+01 0.611E+00 0.183E-01 -.133E-01 0.658E-02
-.861E+01 0.170E+02 0.738E+02 0.829E+01 -.188E+02 -.789E+02 0.338E+00 0.171E+01 0.525E+01 0.631E-04 0.401E-03 0.583E-02
-.412E+02 -.441E+02 0.433E+02 0.438E+02 0.471E+02 -.473E+02 -.262E+01 -.301E+01 0.404E+01 -.139E-02 -.278E-02 0.252E-02
-.274E+02 -.388E+02 -.523E+02 0.280E+02 0.408E+02 0.577E+02 -.598E+00 -.195E+01 -.538E+01 -.280E-02 -.528E-02 0.831E-03
-.216E+02 0.740E+02 -.257E+02 0.243E+02 -.791E+02 0.271E+02 -.258E+01 0.494E+01 -.144E+01 0.165E-02 0.243E-02 -.283E-03
0.290E+02 0.236E+00 -.703E+02 -.310E+02 0.224E+01 0.751E+02 0.194E+01 -.247E+01 -.472E+01 0.320E-02 0.440E-02 -.859E-03
0.593E+02 0.402E+02 0.289E+02 -.638E+02 -.413E+02 -.324E+02 0.448E+01 0.107E+01 0.341E+01 0.233E-02 0.261E-02 -.343E-03
-.594E+02 0.861E+01 0.115E+01 0.642E+02 -.101E+02 -.113E+01 -.483E+01 0.151E+01 -.469E-02 0.105E-01 0.342E-02 -.754E-03
0.549E+01 -.378E+02 0.533E+02 -.614E+01 0.403E+02 -.579E+02 0.640E+00 -.255E+01 0.464E+01 0.272E-02 0.781E-02 -.602E-02
0.398E+01 -.467E+02 -.451E+02 -.447E+01 0.500E+02 0.492E+02 0.491E+00 -.337E+01 -.412E+01 0.187E-02 0.899E-02 0.536E-02
0.779E+02 -.157E+02 0.638E+01 -.836E+02 0.154E+02 -.691E+01 0.567E+01 0.341E+00 0.536E+00 0.398E-02 -.117E-02 0.832E-03
0.329E+01 -.557E+02 -.557E+02 -.216E+01 0.587E+02 0.603E+02 -.122E+01 -.296E+01 -.457E+01 0.402E-02 -.346E-02 -.273E-03
-.160E+01 -.539E+02 0.520E+02 0.367E+01 0.565E+02 -.565E+02 -.215E+01 -.267E+01 0.445E+01 0.285E-02 -.258E-02 0.242E-02
-.173E+03 0.136E+03 0.558E+02 0.200E+03 -.148E+03 -.743E+02 -.275E+02 0.121E+02 0.186E+02 0.809E-02 0.446E-01 0.100E-01
0.132E+03 0.162E+03 -.150E+02 -.155E+03 -.197E+03 0.184E+02 0.232E+02 0.352E+02 -.337E+01 -.509E-02 -.848E-02 0.166E-02
0.146E+03 0.573E+02 -.201E+02 -.164E+03 -.859E+02 0.210E+02 0.179E+02 0.286E+02 -.904E+00 0.411E-01 0.158E-02 0.230E-01
-----------------------------------------------------------------------------------------------
-.201E+02 -.612E+02 -.150E+02 -.284E-13 0.853E-13 -.249E-13 0.200E+02 0.611E+02 0.149E+02 0.131E+00 0.903E-01 0.985E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.81657 10.13970 10.64733 0.064424 0.007792 0.001210
6.79990 10.97487 9.29267 0.024566 0.201764 0.064237
7.48542 12.09838 9.57381 0.037516 -0.210940 -0.233519
4.97750 7.67331 11.31477 0.189714 0.081103 -0.109146
24.51979 10.17823 9.69995 0.033454 -0.060095 -0.009923
3.69116 11.84120 10.46855 0.067924 0.019885 0.043992
6.73020 10.63594 8.24808 0.011595 -0.041986 0.106270
7.99018 12.68118 8.79450 -0.019202 -0.044689 0.043769
7.59220 12.46859 10.59598 -0.040503 0.036736 0.055380
5.47153 6.73413 11.58608 0.064532 -0.068060 -0.011076
4.61313 8.16609 12.22738 -0.018052 0.013720 0.058661
4.12309 7.46847 10.65927 -0.092699 -0.040693 -0.060134
25.59275 9.84552 9.70176 -0.042896 0.034009 0.008865
24.39184 10.71559 8.73398 -0.001669 0.007415 -0.035456
24.42369 10.88412 10.55467 0.004507 -0.010034 0.028339
2.59934 11.77300 10.36532 0.033812 0.024391 0.000873
3.93905 12.42079 11.37454 -0.081013 -0.011870 -0.025177
4.11729 12.35995 9.59368 -0.074861 0.012611 -0.000092
5.93728 8.49697 10.61411 -0.160564 0.001212 0.078839
23.76087 9.05418 9.80944 0.009306 0.021880 0.002599
4.20071 10.50590 10.56512 -0.009893 0.025848 -0.008512
-----------------------------------------------------------------------------------
total drift: 0.020755 -0.008017 -0.002938
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6940206202 eV
energy without entropy= -111.6742385006 energy(sigma->0) = -111.68742658
d Force = 0.2647055E-02[ 0.237E-02, 0.292E-02] d Energy = 0.2551432E-02 0.956E-04
d Force = 0.1279852E+01[ 0.128E+01, 0.127E+01] d Ewald = 0.1279855E+01-0.268E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002551 1 .order -0.002647 -0.002924 -0.002370
(g-gl).g = 0.225E-01 g.g = 0.224E-01 gl.gl = 0.142E-01
g(Force) = 0.224E-01 g(Stress)= 0.000E+00 ortho = 0.176E-04
gamma = 1.58470
trial = 0.13053
opt step = 0.52213 (harmonic = 0.68955) maximal distance =0.01548255
next E = -111.699192 (d E = -0.00772)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1886191E-02 (-0.2006117E+00)
number of electron 54.0000047 magnetization 1.7402841
augmentation part 2.3799521 magnetization 0.1605504
free energy = -0.111695897154E+03 energy without entropy= -0.111678958839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2498213E-02 (-0.3930083E-02)
number of electron 54.0000047 magnetization 1.7404979
augmentation part 2.3804895 magnetization 0.1721836
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8067
0.8067
free energy = -0.111698395367E+03 energy without entropy= -0.111679425847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1193479E-03 (-0.1279090E-03)
number of electron 54.0000047 magnetization 1.7391264
augmentation part 2.3812526 magnetization 0.1849642
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
1.0966 1.0966
free energy = -0.111698276019E+03 energy without entropy= -0.111678354835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2659401E-03 (-0.2270454E-03)
number of electron 54.0000048 magnetization 1.7400629
augmentation part 2.3737197 magnetization 0.0974856
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8600
1.6397 0.7664 0.1738
free energy = -0.111698541959E+03 energy without entropy= -0.111690719235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1148850E-02 (-0.6815824E-04)
number of electron 54.0000047 magnetization 1.7413843
augmentation part 2.3758393 magnetization 0.1180870
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9379
2.0398 0.8701 0.4208 0.4208
free energy = -0.111697393109E+03 energy without entropy= -0.111685957389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1757858E-03 (-0.6445624E-04)
number of electron 54.0000047 magnetization 1.7412667
augmentation part 2.3811033 magnetization 0.1826967
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8927
1.9554 0.9541 0.7729 0.3905 0.3905
free energy = -0.111697217324E+03 energy without entropy= -0.111677515313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1344539E-02 (-0.1494490E-04)
number of electron 54.0000047 magnetization 1.7416651
augmentation part 2.3799913 magnetization 0.1702339
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
2.1893 2.1893 0.9705 0.6734 0.3870 0.3870
free energy = -0.111698561863E+03 energy without entropy= -0.111680447154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 8) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4270303E-04 (-0.1437500E-04)
number of electron 54.0000047 magnetization 1.7420568
augmentation part 2.3802271 magnetization 0.1729674
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
2.2991 2.2991 1.1956 0.9406 0.6388 0.3870 0.3870
free energy = -0.111698604566E+03 energy without entropy= -0.111680186199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4924371E-04 (-0.9285550E-05)
number of electron 54.0000047 magnetization 1.7418495
augmentation part 2.3802777 magnetization 0.1742555
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
2.2813 1.7330 1.7330 0.3869 0.3869 0.8690 0.8690 0.6269
free energy = -0.111698653810E+03 energy without entropy= -0.111680063546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1167367E-04 (-0.2189679E-04)
number of electron 54.0000047 magnetization 1.7418116
augmentation part 2.3802010 magnetization 0.1734086
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
2.3531 1.9074 1.9074 1.0301 1.0301 0.3869 0.3869 0.7343 0.6283
free energy = -0.111698665483E+03 energy without entropy= -0.111680200531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1483275E-04 (-0.8785973E-05)
number of electron 54.0000047 magnetization 1.7418654
augmentation part 2.3802530 magnetization 0.1736702
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
2.3830 2.2778 2.2778 1.1215 1.1215 0.3869 0.3869 0.7706 0.6720 0.6134
free energy = -0.111698680316E+03 energy without entropy= -0.111680167406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2032543E-04 (-0.1103244E-04)
number of electron 54.0000047 magnetization 1.7419956
augmentation part 2.3803061 magnetization 0.1743488
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
2.4323 2.4323 2.4234 1.3303 1.3303 0.3869 0.3869 0.8195 0.8195 0.6384
0.6384
free energy = -0.111698659991E+03 energy without entropy= -0.111680074769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6475927E-04 (-0.1832576E-05)
number of electron 54.0000047 magnetization 1.7421307
augmentation part 2.3802510 magnetization 0.1740952
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
2.4389 2.4389 2.4432 1.4358 1.4358 0.9855 0.9855 0.3869 0.3869 0.6983
0.6191 0.6191
free energy = -0.111698724750E+03 energy without entropy= -0.111680202159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3145980E-04 (-0.2087531E-06)
number of electron 54.0000047 magnetization 1.7422695
augmentation part 2.3802048 magnetization 0.1737988
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
2.4448 2.4448 2.4939 1.5891 1.5891 1.0799 1.0799 0.3869 0.3869 0.8097
0.6744 0.6400 0.6136
free energy = -0.111698756210E+03 energy without entropy= -0.111680291192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2243278E-04 (-0.6166320E-07)
number of electron 54.0000047 magnetization 1.7424173
augmentation part 2.3801993 magnetization 0.1739308
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
2.4416 2.4416 2.5400 1.7881 1.7881 0.3869 0.3869 1.0713 1.0713 1.0218
0.7230 0.7230 0.6222 0.6091
free energy = -0.111698778642E+03 energy without entropy= -0.111680315119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1908740E-04 (-0.3706545E-07)
number of electron 54.0000047 magnetization 1.7425923
augmentation part 2.3801841 magnetization 0.1739594
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
2.4385 2.4385 2.8318 2.3786 1.5858 1.5858 0.3869 0.3869 1.0316 1.0316
0.9012 0.7134 0.6492 0.6492 0.6179
free energy = -0.111698797730E+03 energy without entropy= -0.111680354749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 17) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1759261E-04 (-0.4173221E-07)
number of electron 54.0000047 magnetization 1.7426952
augmentation part 2.3801910 magnetization 0.1741728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
2.4423 2.4423 2.9536 2.4370 1.6605 1.6605 0.3869 0.3869 0.9884 0.9884
0.8790 0.8790 0.7136 0.6237 0.6243 0.6243
free energy = -0.111698815322E+03 energy without entropy= -0.111680357919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 18) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8660522E-05 (-0.2709348E-07)
number of electron 54.0000047 magnetization 1.7426952
augmentation part 2.3801910 magnetization 0.1741728
free energy = -0.111698823983E+03 energy without entropy= -0.111680355262E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3744 2 -59.2080 3 -59.4695 4 -59.9949 5 -59.2718
6 -60.0858 7 -42.5700 8 -42.6014 9 -42.6027 10 -42.2597
11 -42.3186 12 -42.2292 13 -42.1661 14 -41.5230 15 -41.4407
16 -42.3661 17 -42.3402 18 -42.3387 19 -81.0344 20 -79.7044
21 -81.0743
E-fermi : -4.5699 XC(G=0): -0.2769 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8951 1.00000
2 -25.4023 1.00000
3 -24.4731 1.00000
4 -19.4512 1.00000
5 -17.4329 1.00000
6 -17.1358 1.00000
7 -15.7143 1.00000
8 -14.7532 1.00000
9 -13.3536 1.00000
10 -12.1529 1.00000
11 -12.0148 1.00000
12 -11.4169 1.00000
13 -11.3541 1.00000
14 -11.1165 1.00000
15 -10.8574 1.00000
16 -10.7535 1.00000
17 -10.4322 1.00000
18 -10.3497 1.00000
19 -9.5547 1.00000
20 -9.0934 1.00000
21 -8.1756 1.00000
22 -7.9200 1.00000
23 -7.8152 1.00000
24 -7.4794 1.00000
25 -7.2551 1.00000
26 -6.4636 1.00000
27 -5.3954 1.00000
28 -4.6705 0.87168
29 -2.1756 -0.00000
30 -0.7024 -0.00000
31 -0.5731 -0.00000
32 -0.3494 -0.00000
33 -0.2439 -0.00000
34 -0.1222 -0.00000
35 -0.0966 -0.00000
36 0.1513 -0.00000
37 0.1936 -0.00000
38 0.2258 -0.00000
39 0.2951 -0.00000
40 0.3348 -0.00000
41 0.3789 -0.00000
42 0.3931 -0.00000
43 0.4371 -0.00000
44 0.4839 -0.00000
45 0.4943 -0.00000
46 0.5577 -0.00000
47 0.5929 -0.00000
48 0.6040 -0.00000
49 0.6113 -0.00000
50 0.6443 -0.00000
51 0.6642 -0.00000
52 0.6829 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8029 1.00000
2 -25.3117 1.00000
3 -23.5781 1.00000
4 -19.4105 1.00000
5 -17.4047 1.00000
6 -17.1159 1.00000
7 -15.3877 1.00000
8 -14.6832 1.00000
9 -13.2409 1.00000
10 -12.1026 1.00000
11 -11.9471 1.00000
12 -11.3755 1.00000
13 -11.3103 1.00000
14 -11.0794 1.00000
15 -10.8420 1.00000
16 -10.3801 1.00000
17 -10.2544 1.00000
18 -10.1023 1.00000
19 -9.1226 1.00000
20 -8.9310 1.00000
21 -8.0238 1.00000
22 -7.8085 1.00000
23 -7.7185 1.00000
24 -7.4341 1.00000
25 -7.1579 1.00000
26 -4.9914 1.00556
27 -4.4673 0.12276
28 -3.1392 -0.00000
29 -2.1183 -0.00000
30 -0.6207 -0.00000
31 -0.4696 -0.00000
32 -0.2791 -0.00000
33 -0.1745 -0.00000
34 -0.0833 -0.00000
35 0.0427 -0.00000
36 0.1367 -0.00000
37 0.2012 -0.00000
38 0.2551 -0.00000
39 0.2870 -0.00000
40 0.3319 -0.00000
41 0.3811 -0.00000
42 0.3869 -0.00000
43 0.4486 -0.00000
44 0.4634 -0.00000
45 0.4854 -0.00000
46 0.5167 -0.00000
47 0.5558 -0.00000
48 0.5617 -0.00000
49 0.5678 -0.00000
50 0.6115 -0.00000
51 0.6210 -0.00000
52 0.6617 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.001
27.543 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 8.168 0.005
-0.001 -0.001 -0.000 0.002 4.376 -0.000 0.005 8.165
-0.003 -0.004 8.167 0.005 -0.000 15.246 0.009 -0.000
0.019 0.026 0.005 8.168 0.005 0.009 15.248 0.008
-0.001 -0.002 -0.000 0.005 8.165 -0.000 0.008 15.242
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 -0.020
-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
9.030 -4.491 -1.574 -1.396 -1.700 0.619 0.433 0.669
-4.491 2.535 1.109 0.858 1.187 -0.394 -0.213 -0.423
-1.574 1.109 5.081 -0.552 -0.384 -1.608 0.183 0.190
-1.396 0.858 -0.552 2.587 -0.540 0.183 -0.581 0.182
-1.700 1.187 -0.384 -0.540 4.842 0.189 0.182 -1.507
0.619 -0.394 -1.608 0.183 0.189 0.536 -0.053 -0.078
0.433 -0.213 0.183 -0.581 0.182 -0.053 0.154 -0.053
0.669 -0.423 0.190 0.182 -1.507 -0.078 -0.053 0.496
total augmentation occupancy for first ion, spin component: 2
0.567 -0.361 0.016 -0.051 0.013 -0.013 -0.018 -0.011
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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 0.068 0.063 0.153 0.153 -0.005 -0.001 -0.042
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-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 1069.19677 1764.89364 222.59465 222.92647 -366.68591 -310.52658
Hartree 1715.72172 2177.40875 1066.24269 117.80855 -289.24002 -227.32991
E(xc) -214.31350 -213.28641 -214.16478 0.77556 -0.05834 -0.26985
Local -3350.00562 -4484.63785 -1880.16119 -332.76767 651.46495 532.86274
n-local -85.53243 -84.04400 -94.82415 -1.69590 -3.22763 -1.69048
augment 13.01538 12.15481 16.38241 0.20765 0.71904 0.30501
Kinetic 847.49363 823.32316 879.11630 -7.28021 6.91107 6.65734
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4799126 -3.2437408 -3.8699135 -0.0255444 -0.1168389 0.0082617
in kB -0.4646198 -0.4330873 -0.5166906 -0.0034106 -0.0155997 0.0011031
external PRESSURE = -0.4714659 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.705E+02 0.107E+03 0.530E+02 0.688E+02 -.285E+00 -.869E+00 0.162E+01 0.566E-03 0.220E-03 0.253E-03
-.491E+02 0.333E+02 0.879E+02 0.479E+02 -.356E+02 -.871E+02 0.115E+01 0.223E+01 -.851E+00 0.388E-03 0.214E-04 0.341E-03
-.123E+03 -.131E+03 0.877E+01 0.124E+03 0.132E+03 -.877E+01 -.535E+00 -.648E+00 -.789E-01 0.281E-03 -.733E-04 0.277E-03
0.750E+02 0.161E+03 -.854E+02 -.794E+02 -.166E+03 0.885E+02 0.462E+01 0.443E+01 -.314E+01 0.569E-03 0.337E-03 0.101E-03
-.532E+02 -.111E+03 0.110E+02 0.545E+02 0.116E+03 -.113E+02 -.123E+01 -.422E+01 0.266E+00 0.833E-04 0.342E-03 -.916E-04
0.113E+03 -.164E+03 0.138E+01 -.116E+03 0.171E+03 -.197E+01 0.291E+01 -.640E+01 0.649E+00 0.555E-03 0.782E-04 0.177E-03
-.894E+01 0.177E+02 0.733E+02 0.864E+01 -.195E+02 -.783E+02 0.304E+00 0.177E+01 0.517E+01 0.133E-03 0.341E-04 0.102E-03
-.415E+02 -.437E+02 0.435E+02 0.442E+02 0.467E+02 -.475E+02 -.265E+01 -.299E+01 0.407E+01 0.876E-04 -.142E-04 0.503E-04
-.272E+02 -.393E+02 -.519E+02 0.277E+02 0.413E+02 0.572E+02 -.577E+00 -.200E+01 -.532E+01 0.698E-04 -.324E-04 0.415E-04
-.221E+02 0.737E+02 -.254E+02 0.247E+02 -.786E+02 0.268E+02 -.260E+01 0.488E+01 -.141E+01 0.127E-03 0.527E-04 0.231E-04
0.287E+02 0.521E+00 -.702E+02 -.305E+02 0.187E+01 0.749E+02 0.190E+01 -.243E+01 -.469E+01 0.157E-03 0.644E-04 -.864E-05
0.591E+02 0.402E+02 0.287E+02 -.635E+02 -.413E+02 -.320E+02 0.445E+01 0.107E+01 0.337E+01 0.140E-03 0.468E-04 0.486E-04
-.595E+02 0.855E+01 0.117E+01 0.643E+02 -.100E+02 -.116E+01 -.485E+01 0.151E+01 -.154E-02 0.453E-04 0.497E-05 -.206E-04
0.553E+01 -.379E+02 0.532E+02 -.617E+01 0.404E+02 -.579E+02 0.645E+00 -.256E+01 0.463E+01 -.149E-04 0.581E-04 -.862E-04
0.412E+01 -.467E+02 -.450E+02 -.460E+01 0.500E+02 0.491E+02 0.505E+00 -.335E+01 -.410E+01 -.174E-04 0.599E-04 0.376E-04
0.778E+02 -.157E+02 0.643E+01 -.834E+02 0.154E+02 -.698E+01 0.567E+01 0.334E+00 0.537E+00 0.731E-04 0.563E-04 0.309E-04
0.339E+01 -.557E+02 -.555E+02 -.226E+01 0.586E+02 0.601E+02 -.120E+01 -.296E+01 -.456E+01 0.129E-03 0.205E-04 0.265E-04
-.181E+01 -.536E+02 0.521E+02 0.389E+01 0.563E+02 -.565E+02 -.216E+01 -.264E+01 0.445E+01 0.118E-03 0.214E-04 0.640E-04
-.172E+03 0.135E+03 0.572E+02 0.199E+03 -.147E+03 -.761E+02 -.273E+02 0.119E+02 0.190E+02 0.884E-03 0.621E-03 0.460E-03
0.132E+03 0.163E+03 -.149E+02 -.155E+03 -.198E+03 0.183E+02 0.233E+02 0.353E+02 -.336E+01 -.241E-03 -.261E-03 -.124E-05
0.146E+03 0.574E+02 -.210E+02 -.164E+03 -.860E+02 0.220E+02 0.179E+02 0.287E+02 -.965E+00 0.131E-02 0.318E-03 0.316E-03
-----------------------------------------------------------------------------------------------
-.200E+02 -.610E+02 -.153E+02 -.284E-13 -.426E-13 -.462E-13 0.200E+02 0.610E+02 0.153E+02 0.544E-02 0.198E-02 0.214E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.81359 10.14641 10.65325 -0.045975 -0.089758 0.011821
6.79944 10.97801 9.29927 -0.039861 0.009865 -0.095279
7.49143 12.09592 9.57053 0.080985 -0.045018 -0.079379
4.98008 7.67053 11.31060 0.148237 0.063802 -0.067131
24.52078 10.17643 9.69966 0.011550 0.053481 0.032921
3.68461 11.84619 10.47052 0.092733 -0.018042 0.065634
6.73540 10.62160 8.25613 0.010697 0.014136 0.208595
8.00073 12.67082 8.79049 0.008680 -0.033425 -0.000712
7.59504 12.47881 10.59098 -0.048096 0.003731 -0.012446
5.48315 6.73174 11.57964 0.006548 0.013418 -0.041225
4.61708 8.16152 12.22928 0.012816 -0.038822 -0.042334
4.12100 7.46220 10.65629 -0.002358 -0.022790 0.012197
25.59311 9.84572 9.70080 -0.011629 0.022499 0.009107
24.39211 10.71546 8.73479 0.004680 0.004261 -0.053147
24.42176 10.88390 10.55484 0.022504 -0.035108 0.001270
2.59271 11.77942 10.36676 0.038170 0.018908 -0.010654
3.92978 12.42795 11.37717 -0.072594 -0.032093 -0.056884
4.11412 12.36075 9.59431 -0.086056 0.014006 0.017157
5.93324 8.50042 10.60676 -0.174811 0.067326 0.106738
23.76214 9.05457 9.80816 -0.026257 -0.051733 0.001678
4.19219 10.50774 10.57076 0.070038 0.081356 -0.007927
-----------------------------------------------------------------------------------
total drift: 0.023012 -0.011430 0.010324
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6988239830 eV
energy without entropy= -111.6803552620 energy(sigma->0) = -111.69266774
d Force = 0.4642095E-02[ 0.217E-02, 0.711E-02] d Energy = 0.4803363E-02-0.161E-03
d Force = 0.3898229E+01[ 0.394E+01, 0.385E+01] d Ewald = 0.3898305E+01-0.758E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4476580E-04 (-0.3886032E-01)
number of electron 54.0000052 magnetization 1.7432873
augmentation part 2.3791848 magnetization 0.1698968
free energy = -0.111698770557E+03 energy without entropy= -0.111681060207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4977110E-03 (-0.7558214E-03)
number of electron 54.0000052 magnetization 1.7434904
augmentation part 2.3790908 magnetization 0.1725960
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9039
0.9039
free energy = -0.111699268268E+03 energy without entropy= -0.111681022890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.5552243E-04 (-0.2131923E-04)
number of electron 54.0000052 magnetization 1.7430137
augmentation part 2.3796423 magnetization 0.1793332
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0129
1.0129 1.0129
free energy = -0.111699212745E+03 energy without entropy= -0.111680317920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1107447E-04 (-0.3279584E-04)
number of electron 54.0000052 magnetization 1.7434004
augmentation part 2.3770608 magnetization 0.1501318
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9679
1.8795 0.8231 0.2013
free energy = -0.111699223820E+03 energy without entropy= -0.111684312898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1355059E-03 (-0.1090988E-04)
number of electron 54.0000052 magnetization 1.7439295
augmentation part 2.3776177 magnetization 0.1543654
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
2.2580 0.8840 0.4327 0.4327
free energy = -0.111699088314E+03 energy without entropy= -0.111683328386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5281382E-04 (-0.9008382E-05)
number of electron 54.0000052 magnetization 1.7438712
augmentation part 2.3797104 magnetization 0.1799574
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
2.2901 0.8463 0.8463 0.3897 0.3897
free energy = -0.111699035500E+03 energy without entropy= -0.111680086464E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2266151E-03 (-0.2009970E-05)
number of electron 54.0000052 magnetization 1.7440339
augmentation part 2.3791309 magnetization 0.1736696
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0776
2.2890 1.6575 1.0715 0.6697 0.3889 0.3889
free energy = -0.111699262115E+03 energy without entropy= -0.111681124521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2216292E-04 (-0.4728291E-06)
number of electron 54.0000052 magnetization 1.7441159
augmentation part 2.3791446 magnetization 0.1739665
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0420
2.3897 1.3287 1.3287 0.3893 0.3893 0.8171 0.6511
free energy = -0.111699284278E+03 energy without entropy= -0.111681112419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8524023E-05 (-0.6986920E-06)
number of electron 54.0000052 magnetization 1.7441159
augmentation part 2.3791446 magnetization 0.1739665
free energy = -0.111699292802E+03 energy without entropy= -0.111681025527E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3749 2 -59.2086 3 -59.4687 4 -59.9954 5 -59.2769
6 -60.0836 7 -42.5557 8 -42.6070 9 -42.5916 10 -42.2443
11 -42.3015 12 -42.2130 13 -42.1765 14 -41.5309 15 -41.4328
16 -42.3644 17 -42.3351 18 -42.3368 19 -81.0255 20 -79.7132
21 -81.0648
E-fermi : -4.5761 XC(G=0): -0.2745 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8773 1.00000
2 -25.3860 1.00000
3 -24.4896 1.00000
4 -19.4564 1.00000
5 -17.4211 1.00000
6 -17.1222 1.00000
7 -15.7173 1.00000
8 -14.7501 1.00000
9 -13.3418 1.00000
10 -12.1388 1.00000
11 -12.0095 1.00000
12 -11.4093 1.00000
13 -11.3449 1.00000
14 -11.1061 1.00000
15 -10.8468 1.00000
16 -10.7653 1.00000
17 -10.4325 1.00000
18 -10.3532 1.00000
19 -9.5640 1.00000
20 -9.0900 1.00000
21 -8.1657 1.00000
22 -7.9111 1.00000
23 -7.8149 1.00000
24 -7.4812 1.00000
25 -7.2458 1.00000
26 -6.4711 1.00000
27 -5.3996 1.00000
28 -4.6769 0.87223
29 -2.1720 -0.00000
30 -0.7011 -0.00000
31 -0.5684 -0.00000
32 -0.3473 -0.00000
33 -0.2361 -0.00000
34 -0.1163 -0.00000
35 -0.0921 -0.00000
36 0.1556 -0.00000
37 0.1931 -0.00000
38 0.2317 -0.00000
39 0.2957 -0.00000
40 0.3377 -0.00000
41 0.3790 -0.00000
42 0.3988 -0.00000
43 0.4474 -0.00000
44 0.4952 -0.00000
45 0.5002 -0.00000
46 0.5649 -0.00000
47 0.5937 -0.00000
48 0.6099 -0.00000
49 0.6164 -0.00000
50 0.6458 -0.00000
51 0.6690 -0.00000
52 0.6839 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7849 1.00000
2 -25.2952 1.00000
3 -23.5942 1.00000
4 -19.4157 1.00000
5 -17.3928 1.00000
6 -17.1023 1.00000
7 -15.3900 1.00000
8 -14.6797 1.00000
9 -13.2286 1.00000
10 -12.0885 1.00000
11 -11.9421 1.00000
12 -11.3701 1.00000
13 -11.2989 1.00000
14 -11.0688 1.00000
15 -10.8313 1.00000
16 -10.3801 1.00000
17 -10.2574 1.00000
18 -10.1124 1.00000
19 -9.1313 1.00000
20 -8.9269 1.00000
21 -8.0129 1.00000
22 -7.7997 1.00000
23 -7.7193 1.00000
24 -7.4350 1.00000
25 -7.1483 1.00000
26 -4.9959 1.00573
27 -4.4732 0.12204
28 -3.1472 -0.00000
29 -2.1142 -0.00000
30 -0.6237 -0.00000
31 -0.4696 -0.00000
32 -0.2804 -0.00000
33 -0.1765 -0.00000
34 -0.0842 -0.00000
35 0.0418 -0.00000
36 0.1365 -0.00000
37 0.1970 -0.00000
38 0.2546 -0.00000
39 0.2852 -0.00000
40 0.3329 -0.00000
41 0.3769 -0.00000
42 0.3851 -0.00000
43 0.4500 -0.00000
44 0.4599 -0.00000
45 0.4835 -0.00000
46 0.5142 -0.00000
47 0.5534 -0.00000
48 0.5632 -0.00000
49 0.5678 -0.00000
50 0.6094 -0.00000
51 0.6209 -0.00000
52 0.6620 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.001 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 15.246 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 15.242
pseudopotential strength for first ion, spin component: 2
19.676 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
8.990 -4.466 -1.564 -1.406 -1.680 0.615 0.437 0.662
-4.466 2.521 1.103 0.865 1.175 -0.392 -0.215 -0.419
-1.564 1.103 5.057 -0.542 -0.373 -1.599 0.179 0.185
-1.406 0.865 -0.542 2.584 -0.542 0.179 -0.580 0.182
-1.680 1.175 -0.373 -0.542 4.823 0.185 0.183 -1.500
0.615 -0.392 -1.599 0.179 0.185 0.533 -0.052 -0.077
0.437 -0.215 0.179 -0.580 0.183 -0.052 0.153 -0.053
0.662 -0.419 0.185 0.182 -1.500 -0.077 -0.053 0.493
total augmentation occupancy for first ion, spin component: 2
0.567 -0.360 0.016 -0.051 0.014 -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 -0.049 -0.004
0.014 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 -0.049 -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 1069.39183 1764.26346 221.28626 223.52488 -365.17131 -311.22459
Hartree 1715.63253 2176.92500 1065.25636 117.70171 -288.21922 -227.66296
E(xc) -214.28253 -213.25649 -214.13864 0.77638 -0.05438 -0.27385
Local -3350.09566 -4483.48305 -1877.96836 -333.11321 648.90319 533.88810
n-local -85.52246 -84.01297 -94.73743 -1.67733 -3.22719 -1.66690
augment 13.01355 12.14914 16.37518 0.20289 0.72330 0.29565
Kinetic 847.34069 823.15251 878.98196 -7.34194 6.87397 6.63462
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5779014 -3.3182449 -4.0005283 0.0733772 -0.1716346 -0.0099375
in kB -0.4777027 -0.4430347 -0.5341296 0.0097969 -0.0229158 -0.0013268
external PRESSURE = -0.4849557 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.711E+02 0.107E+03 0.531E+02 0.695E+02 -.370E+00 -.902E+00 0.164E+01 0.196E-02 0.902E-03 0.152E-02
-.485E+02 0.331E+02 0.876E+02 0.473E+02 -.354E+02 -.869E+02 0.117E+01 0.217E+01 -.879E+00 0.385E-03 -.584E-03 0.239E-02
-.124E+03 -.131E+03 0.893E+01 0.124E+03 0.132E+03 -.889E+01 -.548E+00 -.612E+00 -.454E-01 0.223E-03 -.116E-02 0.110E-02
0.747E+02 0.161E+03 -.853E+02 -.792E+02 -.166E+03 0.884E+02 0.460E+01 0.444E+01 -.313E+01 0.237E-02 0.176E-02 -.196E-03
-.534E+02 -.112E+03 0.110E+02 0.547E+02 0.116E+03 -.112E+02 -.124E+01 -.421E+01 0.264E+00 0.202E-02 0.380E-02 0.209E-02
0.113E+03 -.164E+03 0.150E+01 -.116E+03 0.171E+03 -.209E+01 0.290E+01 -.639E+01 0.666E+00 0.211E-02 -.294E-03 0.656E-03
-.908E+01 0.180E+02 0.732E+02 0.880E+01 -.198E+02 -.780E+02 0.289E+00 0.180E+01 0.514E+01 0.285E-03 0.679E-04 0.479E-03
-.417E+02 -.435E+02 0.435E+02 0.444E+02 0.465E+02 -.476E+02 -.267E+01 -.298E+01 0.408E+01 0.127E-03 -.193E-03 0.202E-03
-.271E+02 -.395E+02 -.518E+02 0.276E+02 0.415E+02 0.570E+02 -.567E+00 -.202E+01 -.530E+01 -.671E-04 -.363E-03 0.161E-03
-.223E+02 0.736E+02 -.253E+02 0.248E+02 -.784E+02 0.266E+02 -.261E+01 0.486E+01 -.140E+01 0.237E-03 0.520E-03 -.937E-04
0.285E+02 0.643E+00 -.702E+02 -.304E+02 0.170E+01 0.748E+02 0.189E+01 -.241E+01 -.467E+01 0.650E-03 0.261E-03 -.314E-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 0.641E-03 0.242E-03 0.196E-03
-.595E+02 0.853E+01 0.118E+01 0.644E+02 -.100E+02 -.117E+01 -.485E+01 0.151E+01 -.670E-04 0.767E-03 0.168E-03 -.662E-04
0.554E+01 -.379E+02 0.532E+02 -.618E+01 0.405E+02 -.579E+02 0.647E+00 -.256E+01 0.463E+01 0.246E-03 0.616E-03 -.464E-03
0.417E+01 -.467E+02 -.450E+02 -.465E+01 0.500E+02 0.491E+02 0.511E+00 -.335E+01 -.409E+01 -.293E-04 0.624E-03 0.550E-03
0.778E+02 -.158E+02 0.645E+01 -.834E+02 0.155E+02 -.700E+01 0.567E+01 0.330E+00 0.537E+00 0.216E-03 0.119E-03 0.776E-04
0.343E+01 -.557E+02 -.555E+02 -.231E+01 0.586E+02 0.600E+02 -.119E+01 -.296E+01 -.456E+01 0.492E-03 -.529E-04 0.104E-03
-.190E+01 -.535E+02 0.521E+02 0.398E+01 0.561E+02 -.565E+02 -.217E+01 -.263E+01 0.445E+01 0.420E-03 -.960E-05 0.166E-03
-.171E+03 0.135E+03 0.578E+02 0.198E+03 -.147E+03 -.768E+02 -.272E+02 0.118E+02 0.192E+02 0.162E-02 0.308E-02 0.255E-02
0.132E+03 0.163E+03 -.149E+02 -.155E+03 -.198E+03 0.183E+02 0.233E+02 0.353E+02 -.336E+01 -.763E-03 -.104E-02 0.319E-03
0.146E+03 0.574E+02 -.214E+02 -.164E+03 -.861E+02 0.224E+02 0.179E+02 0.287E+02 -.991E+00 0.580E-02 0.557E-03 0.216E-02
-----------------------------------------------------------------------------------------------
-.200E+02 -.610E+02 -.155E+02 -.568E-13 -.114E-12 0.497E-13 0.200E+02 0.610E+02 0.155E+02 0.197E-01 0.901E-02 0.136E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.81228 10.14936 10.65586 -0.106927 -0.129570 0.013520
6.79924 10.97939 9.30218 -0.066335 -0.074260 -0.160624
7.49408 12.09484 9.56908 0.100041 0.028512 -0.011400
4.98121 7.66931 11.30877 0.131313 0.055101 -0.048687
24.52121 10.17563 9.69953 0.003150 0.098562 0.050758
3.68173 11.84838 10.47138 0.104544 -0.034507 0.075722
6.73769 10.61528 8.25967 0.010016 0.039563 0.254309
8.00537 12.66626 8.78873 0.021249 -0.029109 -0.020073
7.59629 12.48330 10.58878 -0.050583 -0.011550 -0.043482
5.48826 6.73069 11.57681 -0.019137 0.048933 -0.054383
4.61882 8.15951 12.23012 0.026662 -0.062074 -0.086887
4.12008 7.45943 10.65497 0.037747 -0.015141 0.043406
25.59327 9.84581 9.70037 0.001955 0.018065 0.009085
24.39224 10.71541 8.73515 0.007630 0.002014 -0.059841
24.42092 10.88381 10.55491 0.030642 -0.046442 -0.011304
2.58980 11.78225 10.36739 0.040476 0.016086 -0.015907
3.92570 12.43110 11.37833 -0.068332 -0.041365 -0.071172
4.11272 12.36111 9.59458 -0.090407 0.014205 0.024728
5.93146 8.50194 10.60353 -0.180036 0.097552 0.119366
23.76270 9.05473 9.80759 -0.039904 -0.080333 0.000617
4.18844 10.50855 10.57325 0.106235 0.105760 -0.007751
-----------------------------------------------------------------------------------
total drift: 0.012132 -0.005885 0.019759
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.6992928020 eV
energy without entropy= -111.6810255268 energy(sigma->0) = -111.69320371
d Force = 0.4928342E-03[ 0.292E-04, 0.957E-03] d Energy = 0.4688190E-03 0.240E-04
d Force = 0.1743502E+01[ 0.175E+01, 0.174E+01] d Ewald = 0.1743509E+01-0.672E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2683231E-02 (-0.4337632E-01)
number of electron 54.0000058 magnetization 1.7451108
augmentation part 2.3789331 magnetization 0.1624080
free energy = -0.111701967509E+03 energy without entropy= -0.111685384274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4409212E-03 (-0.9446211E-03)
number of electron 54.0000058 magnetization 1.7444245
augmentation part 2.3820587 magnetization 0.1960804
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3523
0.3523
free energy = -0.111702408430E+03 energy without entropy= -0.111681091510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3585764E-04 (-0.6916806E-04)
number of electron 54.0000058 magnetization 1.7440839
augmentation part 2.3800369 magnetization 0.1792294
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7564
1.0729 0.4398
free energy = -0.111702444288E+03 energy without entropy= -0.111683835120E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1493745E-03 (-0.2401652E-04)
number of electron 54.0000058 magnetization 1.7450397
augmentation part 2.3773255 magnetization 0.1449130
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7394
1.3072 0.4554 0.4554
free energy = -0.111702593663E+03 energy without entropy= -0.111688215533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.2636258E-03 (-0.3378037E-04)
number of electron 54.0000058 magnetization 1.7448477
augmentation part 2.3812718 magnetization 0.1919786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9746
2.2220 0.8957 0.3904 0.3904
free energy = -0.111702330037E+03 energy without entropy= -0.111681944058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2203890E-03 (-0.1254468E-04)
number of electron 54.0000058 magnetization 1.7448940
augmentation part 2.3799910 magnetization 0.1769504
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9908
2.2475 1.0889 0.8298 0.3939 0.3939
free energy = -0.111702550426E+03 energy without entropy= -0.111684073266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5816537E-04 (-0.2250696E-05)
number of electron 54.0000058 magnetization 1.7450730
augmentation part 2.3796244 magnetization 0.1725829
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
2.2687 1.6774 1.0685 0.3928 0.3928 0.6706
free energy = -0.111702608591E+03 energy without entropy= -0.111684700890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1965567E-04 (-0.1339966E-05)
number of electron 54.0000058 magnetization 1.7450454
augmentation part 2.3798416 magnetization 0.1753892
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
2.3223 1.1683 1.1683 0.3923 0.3923 0.8335 0.6378
free energy = -0.111702628247E+03 energy without entropy= -0.111684348068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4180964E-05 (-0.1105021E-05)
number of electron 54.0000058 magnetization 1.7450454
augmentation part 2.3798416 magnetization 0.1753892
free energy = -0.111702632428E+03 energy without entropy= -0.111684457503E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3749 2 -59.2042 3 -59.4653 4 -59.9980 5 -59.2781
6 -60.0799 7 -42.5780 8 -42.6164 9 -42.5846 10 -42.2354
11 -42.2875 12 -42.1922 13 -42.1784 14 -41.5363 15 -41.4392
16 -42.3519 17 -42.3455 18 -42.3330 19 -81.0335 20 -79.7157
21 -81.0644
E-fermi : -4.5788 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 -25.8888 1.00000
2 -25.4003 1.00000
3 -24.4826 1.00000
4 -19.4476 1.00000
5 -17.4210 1.00000
6 -17.1166 1.00000
7 -15.7225 1.00000
8 -14.7561 1.00000
9 -13.3471 1.00000
10 -12.1459 1.00000
11 -12.0075 1.00000
12 -11.4129 1.00000
13 -11.3442 1.00000
14 -11.1086 1.00000
15 -10.8467 1.00000
16 -10.7646 1.00000
17 -10.4336 1.00000
18 -10.3557 1.00000
19 -9.5631 1.00000
20 -9.0897 1.00000
21 -8.1616 1.00000
22 -7.9071 1.00000
23 -7.8112 1.00000
24 -7.4741 1.00000
25 -7.2444 1.00000
26 -6.4769 1.00000
27 -5.4040 1.00000
28 -4.6798 0.87286
29 -2.1728 -0.00000
30 -0.7015 -0.00000
31 -0.5682 -0.00000
32 -0.3481 -0.00000
33 -0.2384 -0.00000
34 -0.1195 -0.00000
35 -0.0877 -0.00000
36 0.1502 -0.00000
37 0.1907 -0.00000
38 0.2305 -0.00000
39 0.2941 -0.00000
40 0.3295 -0.00000
41 0.3797 -0.00000
42 0.3893 -0.00000
43 0.4410 -0.00000
44 0.4891 -0.00000
45 0.4982 -0.00000
46 0.5608 -0.00000
47 0.5931 -0.00000
48 0.6052 -0.00000
49 0.6124 -0.00000
50 0.6402 -0.00000
51 0.6680 -0.00000
52 0.6794 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7966 1.00000
2 -25.3093 1.00000
3 -23.5855 1.00000
4 -19.4068 1.00000
5 -17.3926 1.00000
6 -17.0966 1.00000
7 -15.3953 1.00000
8 -14.6859 1.00000
9 -13.2341 1.00000
10 -12.0954 1.00000
11 -11.9400 1.00000
12 -11.3732 1.00000
13 -11.2985 1.00000
14 -11.0709 1.00000
15 -10.8311 1.00000
16 -10.3812 1.00000
17 -10.2605 1.00000
18 -10.1122 1.00000
19 -9.1303 1.00000
20 -8.9255 1.00000
21 -8.0075 1.00000
22 -7.7960 1.00000
23 -7.7157 1.00000
24 -7.4287 1.00000
25 -7.1471 1.00000
26 -4.9993 1.00566
27 -4.4757 0.12148
28 -3.1507 -0.00000
29 -2.1144 -0.00000
30 -0.6199 -0.00000
31 -0.4668 -0.00000
32 -0.2770 -0.00000
33 -0.1727 -0.00000
34 -0.0828 -0.00000
35 0.0489 -0.00000
36 0.1382 -0.00000
37 0.1997 -0.00000
38 0.2523 -0.00000
39 0.2879 -0.00000
40 0.3346 -0.00000
41 0.3751 -0.00000
42 0.3884 -0.00000
43 0.4506 -0.00000
44 0.4592 -0.00000
45 0.4844 -0.00000
46 0.5180 -0.00000
47 0.5536 -0.00000
48 0.5652 -0.00000
49 0.5706 -0.00000
50 0.6115 -0.00000
51 0.6167 -0.00000
52 0.6581 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.000 -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 15.246 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
19.676 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
8.994 -4.470 -1.582 -1.408 -1.684 0.622 0.438 0.664
-4.470 2.524 1.114 0.867 1.178 -0.396 -0.216 -0.420
-1.582 1.114 5.069 -0.531 -0.375 -1.603 0.175 0.186
-1.408 0.867 -0.531 2.579 -0.539 0.175 -0.578 0.181
-1.684 1.178 -0.375 -0.539 4.820 0.186 0.181 -1.499
0.622 -0.396 -1.603 0.175 0.186 0.535 -0.050 -0.077
0.438 -0.216 0.175 -0.578 0.181 -0.050 0.153 -0.053
0.664 -0.420 0.186 0.181 -1.499 -0.077 -0.053 0.493
total augmentation occupancy for first ion, spin component: 2
0.567 -0.360 0.015 -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
0.015 0.068 0.157 0.154 0.062 -0.044 -0.001 -0.005
-0.051 0.258 0.154 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 -0.044 -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 1068.94983 1765.07716 220.72225 223.22687 -363.79542 -312.00204
Hartree 1715.52802 2177.31048 1064.75446 117.45831 -287.37100 -228.07358
E(xc) -214.28787 -213.26215 -214.14649 0.77657 -0.05139 -0.27962
Local -3349.67152 -4484.59938 -1876.83739 -332.57679 646.67882 535.10127
n-local -85.56922 -84.00489 -94.77280 -1.67712 -3.23785 -1.59897
augment 13.02375 12.14748 16.37583 0.20036 0.73061 0.27654
Kinetic 847.45085 823.07113 879.04130 -7.35858 6.88695 6.51846
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6320096 -3.3160289 -3.9187008 0.0496055 -0.1592824 -0.0579349
in kB -0.4849270 -0.4427389 -0.5232045 0.0066231 -0.0212666 -0.0077352
external PRESSURE = -0.4836234 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.715E+02 0.107E+03 0.536E+02 0.699E+02 -.351E+00 -.840E+00 0.162E+01 0.205E-02 -.977E-03 0.691E-03
-.480E+02 0.325E+02 0.870E+02 0.468E+02 -.347E+02 -.862E+02 0.122E+01 0.213E+01 -.828E+00 0.141E-02 -.166E-02 0.560E-03
-.124E+03 -.130E+03 0.901E+01 0.124E+03 0.131E+03 -.896E+01 -.600E+00 -.610E+00 -.312E-01 0.206E-02 -.131E-02 0.304E-04
0.746E+02 0.162E+03 -.854E+02 -.791E+02 -.167E+03 0.885E+02 0.455E+01 0.446E+01 -.313E+01 0.347E-02 0.260E-03 -.106E-02
-.533E+02 -.111E+03 0.109E+02 0.545E+02 0.116E+03 -.111E+02 -.125E+01 -.422E+01 0.229E+00 0.125E-02 0.166E-02 0.487E-02
0.113E+03 -.164E+03 0.153E+01 -.116E+03 0.171E+03 -.215E+01 0.285E+01 -.640E+01 0.647E+00 0.466E-03 0.688E-03 0.109E-02
-.925E+01 0.184E+02 0.732E+02 0.898E+01 -.202E+02 -.782E+02 0.276E+00 0.186E+01 0.517E+01 0.411E-03 -.238E-03 0.300E-03
-.418E+02 -.433E+02 0.437E+02 0.445E+02 0.463E+02 -.478E+02 -.269E+01 -.298E+01 0.410E+01 0.333E-03 -.340E-03 0.201E-03
-.269E+02 -.397E+02 -.516E+02 0.274E+02 0.417E+02 0.568E+02 -.549E+00 -.204E+01 -.528E+01 0.230E-03 -.296E-03 0.585E-04
-.224E+02 0.735E+02 -.252E+02 0.250E+02 -.783E+02 0.265E+02 -.261E+01 0.485E+01 -.139E+01 0.542E-03 0.221E-03 -.224E-03
0.284E+02 0.826E+00 -.702E+02 -.303E+02 0.148E+01 0.748E+02 0.188E+01 -.239E+01 -.466E+01 0.662E-03 0.111E-03 -.130E-03
0.589E+02 0.403E+02 0.284E+02 -.633E+02 -.414E+02 -.316E+02 0.442E+01 0.108E+01 0.331E+01 0.621E-03 -.237E-05 -.173E-03
-.595E+02 0.853E+01 0.120E+01 0.644E+02 -.100E+02 -.119E+01 -.486E+01 0.151E+01 0.371E-02 0.241E-03 0.110E-03 0.675E-04
0.555E+01 -.379E+02 0.532E+02 -.618E+01 0.404E+02 -.579E+02 0.646E+00 -.255E+01 0.462E+01 0.298E-03 0.391E-03 0.114E-04
0.423E+01 -.467E+02 -.451E+02 -.471E+01 0.500E+02 0.492E+02 0.518E+00 -.336E+01 -.410E+01 -.155E-03 0.230E-03 0.415E-03
0.777E+02 -.158E+02 0.652E+01 -.833E+02 0.155E+02 -.707E+01 0.566E+01 0.321E+00 0.542E+00 0.178E-03 0.237E-03 0.157E-03
0.354E+01 -.558E+02 -.555E+02 -.241E+01 0.587E+02 0.600E+02 -.118E+01 -.298E+01 -.457E+01 0.109E-03 0.184E-04 0.249E-04
-.190E+01 -.534E+02 0.522E+02 0.398E+01 0.561E+02 -.566E+02 -.216E+01 -.262E+01 0.446E+01 0.459E-04 0.532E-04 0.272E-03
-.171E+03 0.134E+03 0.584E+02 0.198E+03 -.146E+03 -.777E+02 -.271E+02 0.116E+02 0.194E+02 0.492E-03 0.101E-02 -.318E-03
0.132E+03 0.163E+03 -.147E+02 -.155E+03 -.198E+03 0.181E+02 0.233E+02 0.352E+02 -.331E+01 -.289E-03 -.850E-03 0.102E-02
0.146E+03 0.574E+02 -.218E+02 -.164E+03 -.861E+02 0.228E+02 0.179E+02 0.288E+02 -.978E+00 0.206E-02 0.110E-02 0.242E-02
-----------------------------------------------------------------------------------------------
-.199E+02 -.608E+02 -.158E+02 0.284E-13 0.284E-13 -.568E-13 0.199E+02 0.608E+02 0.158E+02 0.165E-01 0.412E-03 0.103E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.80971 10.15078 10.65862 -0.095653 -0.085376 -0.009394
6.79826 10.97990 9.30318 -0.030376 -0.027215 -0.034876
7.49788 12.09409 9.56751 0.029225 -0.021055 0.023484
4.98388 7.66875 11.30637 0.038973 0.018188 -0.020470
24.52168 10.17600 9.70000 -0.016269 0.064534 0.024378
3.68009 11.85016 10.47313 0.046775 -0.042829 0.026653
6.74008 10.60946 8.26618 0.002230 0.018685 0.157235
8.01024 12.66138 8.78673 0.047102 -0.011950 -0.051261
7.59695 12.48765 10.58608 -0.047778 -0.021060 -0.057473
5.49312 6.73022 11.57335 -0.024458 0.066076 -0.062769
4.62087 8.15678 12.22993 0.034967 -0.077534 -0.109348
4.11961 7.45651 10.65418 0.083905 -0.006090 0.074913
25.59345 9.84611 9.70006 0.005202 0.016718 0.008158
24.39244 10.71537 8.73480 0.009539 -0.004950 -0.043860
24.42043 10.88317 10.55485 0.027898 -0.030712 0.003123
2.58737 11.78525 10.36783 0.062444 0.008966 -0.013853
3.92084 12.43375 11.37864 -0.045146 -0.023358 -0.036947
4.11027 12.36163 9.59515 -0.082727 0.018158 0.030817
5.92758 8.50459 10.60172 -0.135816 0.092831 0.093979
23.76279 9.05396 9.80704 -0.021859 -0.053734 -0.002721
4.18595 10.51060 10.57563 0.111822 0.101709 0.000233
-----------------------------------------------------------------------------------
total drift: 0.008449 -0.007565 0.019019
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7026324277 eV
energy without entropy= -111.6844575028 energy(sigma->0) = -111.69657412
d Force = 0.3357217E-02[ 0.271E-02, 0.400E-02] d Energy = 0.3339626E-02 0.176E-04
d Force = 0.1923112E+00[ 0.202E+00, 0.183E+00] d Ewald = 0.1922997E+00 0.115E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003340 1 .order -0.003357 -0.004002 -0.002712
(g-gl).g = 0.158E-01 g.g = 0.163E-01 gl.gl = 0.224E-01
g(Force) = 0.163E-01 g(Stress)= 0.000E+00 ortho = 0.169E-03
gamma = 0.70542
trial = 0.24332
opt step = 0.75477 (harmonic = 0.75477) maximal distance =0.02020171
next E = -111.705500 (d E = -0.00621)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.1333553E-03 (-0.1916893E+00)
number of electron 54.0000060 magnetization 1.7471149
augmentation part 2.3791216 magnetization 0.1493450
free energy = -0.111702494891E+03 energy without entropy= -0.111687826563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2007145E-02 (-0.4176233E-02)
number of electron 54.0000060 magnetization 1.7456407
augmentation part 2.3859372 magnetization 0.2204023
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3535
0.3535
free energy = -0.111704502036E+03 energy without entropy= -0.111680098218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2243021E-03 (-0.3086018E-03)
number of electron 54.0000060 magnetization 1.7449673
augmentation part 2.3815096 magnetization 0.1833343
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7546
1.0760 0.4333
free energy = -0.111704726338E+03 energy without entropy= -0.111685885907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5773225E-03 (-0.1037938E-03)
number of electron 54.0000060 magnetization 1.7469614
augmentation part 2.3763975 magnetization 0.1195287
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7542
1.3046 0.4790 0.4790
free energy = -0.111705303661E+03 energy without entropy= -0.111694550790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7931427E-03 (-0.1483468E-03)
number of electron 54.0000060 magnetization 1.7463210
augmentation part 2.3846250 magnetization 0.2175256
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9651
2.1519 0.9172 0.3956 0.3956
free energy = -0.111704510518E+03 energy without entropy= -0.111681173909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4501870E-03 (-0.6650734E-04)
number of electron 54.0000060 magnetization 1.7464535
augmentation part 2.3812569 magnetization 0.1773975
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
2.1279 1.3123 0.8476 0.3986 0.3986
free energy = -0.111704960705E+03 energy without entropy= -0.111686535103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 7) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.3299401E-03 (-0.1349893E-04)
number of electron 54.0000060 magnetization 1.7467846
augmentation part 2.3806461 magnetization 0.1698521
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
2.0522 2.0522 1.0491 0.3977 0.3977 0.6778
free energy = -0.111705290645E+03 energy without entropy= -0.111687852263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6655646E-04 (-0.1004202E-04)
number of electron 54.0000060 magnetization 1.7466763
augmentation part 2.3811929 magnetization 0.1772627
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
2.2706 1.2272 1.2272 0.3970 0.3970 0.8732 0.6508
free energy = -0.111705357202E+03 energy without entropy= -0.111686943976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2624473E-04 (-0.8121071E-05)
number of electron 54.0000060 magnetization 1.7466174
augmentation part 2.3810163 magnetization 0.1749609
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1082
2.3108 1.6648 1.6648 0.3970 0.3970 0.8924 0.8924 0.6462
free energy = -0.111705383447E+03 energy without entropy= -0.111687288225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 10) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1269627E-04 (-0.7199772E-05)
number of electron 54.0000060 magnetization 1.7466110
augmentation part 2.3809837 magnetization 0.1742114
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
2.2270 2.2270 2.3595 0.9310 0.9310 0.3970 0.3970 0.7183 0.6345
free energy = -0.111705396143E+03 energy without entropy= -0.111687379128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3190936E-05 (-0.8344858E-05)
number of electron 54.0000060 magnetization 1.7466110
augmentation part 2.3809837 magnetization 0.1742114
free energy = -0.111705392952E+03 energy without entropy= -0.111687353151E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3744 2 -59.1953 3 -59.4588 4 -60.0045 5 -59.2809
6 -60.0726 7 -42.6240 8 -42.6353 9 -42.5690 10 -42.2173
11 -42.2591 12 -42.1494 13 -42.1831 14 -41.5440 15 -41.4565
16 -42.3265 17 -42.3679 18 -42.3258 19 -81.0507 20 -79.7220
21 -81.0632
E-fermi : -4.5845 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 -25.9145 1.00000
2 -25.4286 1.00000
3 -24.4689 1.00000
4 -19.4289 1.00000
5 -17.4214 1.00000
6 -17.1055 1.00000
7 -15.7339 1.00000
8 -14.7681 1.00000
9 -13.3581 1.00000
10 -12.1609 1.00000
11 -12.0027 1.00000
12 -11.4206 1.00000
13 -11.3432 1.00000
14 -11.1145 1.00000
15 -10.8468 1.00000
16 -10.7636 1.00000
17 -10.4347 1.00000
18 -10.3613 1.00000
19 -9.5619 1.00000
20 -9.0887 1.00000
21 -8.1533 1.00000
22 -7.8991 1.00000
23 -7.8033 1.00000
24 -7.4589 1.00000
25 -7.2412 1.00000
26 -6.4903 1.00000
27 -5.4138 1.00000
28 -4.6860 0.87407
29 -2.1746 -0.00000
30 -0.6976 -0.00000
31 -0.5633 -0.00000
32 -0.3429 -0.00000
33 -0.2353 -0.00000
34 -0.1195 -0.00000
35 -0.0748 -0.00000
36 0.1457 -0.00000
37 0.1831 -0.00000
38 0.2365 -0.00000
39 0.2883 -0.00000
40 0.3235 -0.00000
41 0.3765 -0.00000
42 0.3839 -0.00000
43 0.4422 -0.00000
44 0.4824 -0.00000
45 0.4978 -0.00000
46 0.5549 -0.00000
47 0.5874 -0.00000
48 0.6005 -0.00000
49 0.6128 -0.00000
50 0.6317 -0.00000
51 0.6584 -0.00000
52 0.6759 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8226 1.00000
2 -25.3373 1.00000
3 -23.5677 1.00000
4 -19.3876 1.00000
5 -17.3927 1.00000
6 -17.0854 1.00000
7 -15.4068 1.00000
8 -14.6983 1.00000
9 -13.2457 1.00000
10 -12.1103 1.00000
11 -11.9353 1.00000
12 -11.3799 1.00000
13 -11.2980 1.00000
14 -11.0759 1.00000
15 -10.8310 1.00000
16 -10.3824 1.00000
17 -10.2678 1.00000
18 -10.1115 1.00000
19 -9.1287 1.00000
20 -8.9222 1.00000
21 -7.9965 1.00000
22 -7.7890 1.00000
23 -7.7076 1.00000
24 -7.4150 1.00000
25 -7.1446 1.00000
26 -5.0072 1.00545
27 -4.4811 0.12048
28 -3.1578 -0.00000
29 -2.1151 -0.00000
30 -0.6162 -0.00000
31 -0.4636 -0.00000
32 -0.2717 -0.00000
33 -0.1707 -0.00000
34 -0.0826 -0.00000
35 0.0584 -0.00000
36 0.1378 -0.00000
37 0.1956 -0.00000
38 0.2480 -0.00000
39 0.2890 -0.00000
40 0.3315 -0.00000
41 0.3670 -0.00000
42 0.3897 -0.00000
43 0.4486 -0.00000
44 0.4555 -0.00000
45 0.4825 -0.00000
46 0.5132 -0.00000
47 0.5489 -0.00000
48 0.5604 -0.00000
49 0.5687 -0.00000
50 0.6067 -0.00000
51 0.6143 -0.00000
52 0.6520 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.005 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
-0.000 -0.001 -0.000 0.002 4.376 -0.000 0.005 8.164
-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 -0.002 -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
9.003 -4.476 -1.620 -1.415 -1.693 0.637 0.441 0.667
-4.476 2.529 1.138 0.873 1.183 -0.405 -0.219 -0.422
-1.620 1.138 5.092 -0.507 -0.378 -1.613 0.166 0.187
-1.415 0.873 -0.507 2.570 -0.531 0.166 -0.575 0.179
-1.693 1.183 -0.378 -0.531 4.815 0.187 0.179 -1.497
0.637 -0.405 -1.613 0.166 0.187 0.538 -0.047 -0.078
0.441 -0.219 0.166 -0.575 0.179 -0.047 0.152 -0.052
0.667 -0.422 0.187 0.179 -1.497 -0.078 -0.052 0.492
total augmentation occupancy for first ion, spin component: 2
0.566 -0.360 0.015 -0.051 0.013 -0.012 -0.018 -0.011
-0.360 0.295 0.068 0.259 0.068 -0.001 -0.009 -0.003
0.015 0.068 0.157 0.154 0.062 -0.044 -0.002 -0.005
-0.051 0.259 0.154 0.551 0.153 -0.005 -0.050 -0.004
0.013 0.068 0.062 0.153 0.153 -0.005 -0.001 -0.042
-0.012 -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 1067.99018 1766.79245 219.50023 222.52010 -360.90129 -313.62591
Hartree 1715.29549 2178.09273 1063.68206 116.92044 -285.60009 -228.90926
E(xc) -214.29749 -213.27215 -214.16118 0.77690 -0.04572 -0.29084
Local -3348.74014 -4486.90836 -1874.41046 -331.35499 642.03726 537.57818
n-local -85.66524 -83.97487 -94.84474 -1.67850 -3.25052 -1.47032
augment 13.04641 12.14389 16.37820 0.19563 0.74251 0.24239
Kinetic 847.67847 822.88548 879.16756 -7.38423 6.88245 6.32201
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7481657 -3.2966940 -3.7441833 -0.0046478 -0.1353944 -0.1537490
in kB -0.5004355 -0.4401574 -0.4999038 -0.0006205 -0.0180771 -0.0205278
external PRESSURE = -0.4801656 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.539E+02 -.725E+02 0.107E+03 0.546E+02 0.708E+02 -.312E+00 -.705E+00 0.157E+01 0.338E-02 -.298E-02 0.707E-03
-.470E+02 0.312E+02 0.860E+02 0.457E+02 -.331E+02 -.850E+02 0.133E+01 0.205E+01 -.720E+00 0.509E-02 -.570E-02 -.216E-02
-.124E+03 -.129E+03 0.919E+01 0.125E+03 0.130E+03 -.908E+01 -.709E+00 -.604E+00 -.349E-02 0.935E-02 -.304E-02 -.236E-02
0.743E+02 0.164E+03 -.856E+02 -.789E+02 -.168E+03 0.888E+02 0.445E+01 0.452E+01 -.314E+01 0.767E-02 -.234E-02 -.266E-02
-.530E+02 -.111E+03 0.106E+02 0.542E+02 0.115E+03 -.108E+02 -.127E+01 -.424E+01 0.164E+00 0.115E-02 0.140E-02 0.505E-02
0.112E+03 -.164E+03 0.160E+01 -.115E+03 0.171E+03 -.229E+01 0.276E+01 -.641E+01 0.607E+00 -.161E-02 0.145E-02 0.389E-02
-.962E+01 0.192E+02 0.732E+02 0.936E+01 -.212E+02 -.784E+02 0.245E+00 0.197E+01 0.523E+01 0.116E-02 -.757E-03 0.339E-03
-.421E+02 -.430E+02 0.439E+02 0.449E+02 0.460E+02 -.482E+02 -.272E+01 -.296E+01 0.415E+01 0.128E-02 -.937E-03 0.345E-03
-.266E+02 -.401E+02 -.513E+02 0.270E+02 0.421E+02 0.565E+02 -.510E+00 -.209E+01 -.525E+01 0.119E-02 -.450E-03 0.146E-03
-.228E+02 0.734E+02 -.250E+02 0.254E+02 -.782E+02 0.262E+02 -.262E+01 0.482E+01 -.137E+01 0.153E-02 -.579E-03 -.342E-03
0.283E+02 0.121E+01 -.702E+02 -.301E+02 0.102E+01 0.747E+02 0.187E+01 -.234E+01 -.465E+01 0.101E-02 0.352E-03 0.679E-03
0.588E+02 0.405E+02 0.281E+02 -.630E+02 -.416E+02 -.312E+02 0.439E+01 0.109E+01 0.324E+01 0.510E-03 -.543E-03 -.119E-02
-.595E+02 0.853E+01 0.125E+01 0.644E+02 -.100E+02 -.126E+01 -.487E+01 0.151E+01 0.120E-01 -.312E-03 0.263E-03 0.803E-04
0.556E+01 -.378E+02 0.532E+02 -.620E+01 0.403E+02 -.578E+02 0.646E+00 -.254E+01 0.461E+01 0.320E-03 0.248E-03 0.361E-03
0.433E+01 -.467E+02 -.451E+02 -.484E+01 0.501E+02 0.493E+02 0.531E+00 -.337E+01 -.413E+01 -.162E-03 0.135E-05 0.131E-03
0.776E+02 -.159E+02 0.665E+01 -.831E+02 0.156E+02 -.721E+01 0.563E+01 0.302E+00 0.553E+00 0.499E-03 0.610E-03 0.552E-03
0.377E+01 -.559E+02 -.555E+02 -.262E+01 0.590E+02 0.601E+02 -.115E+01 -.302E+01 -.460E+01 -.434E-03 -.564E-04 -.204E-03
-.190E+01 -.533E+02 0.523E+02 0.398E+01 0.559E+02 -.568E+02 -.215E+01 -.261E+01 0.447E+01 -.591E-03 0.214E-03 0.854E-03
-.170E+03 0.133E+03 0.599E+02 0.197E+03 -.144E+03 -.796E+02 -.270E+02 0.112E+02 0.198E+02 -.323E-02 0.552E-02 -.701E-02
0.132E+03 0.162E+03 -.144E+02 -.155E+03 -.198E+03 0.177E+02 0.232E+02 0.351E+02 -.322E+01 0.147E-02 -.118E-02 0.121E-02
0.146E+03 0.573E+02 -.225E+02 -.164E+03 -.861E+02 0.235E+02 0.179E+02 0.288E+02 -.952E+00 -.353E-02 0.512E-02 0.856E-02
-----------------------------------------------------------------------------------------------
-.197E+02 -.605E+02 -.163E+02 0.853E-13 -.142E-12 0.178E-13 0.197E+02 0.605E+02 0.163E+02 0.257E-01 -.338E-02 0.698E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.80433 10.15376 10.66442 -0.073801 0.011572 -0.063512
6.79621 10.98096 9.30530 0.047314 0.079542 0.228434
7.50589 12.09253 9.56420 -0.121957 -0.123995 0.097396
4.98949 7.66755 11.30133 -0.152151 -0.061776 0.043102
24.52266 10.17677 9.70098 -0.058250 -0.006626 -0.032471
3.67664 11.85391 10.47681 -0.072414 -0.058222 -0.076353
6.74512 10.59722 8.27987 -0.012772 -0.029957 -0.045920
8.02048 12.65112 8.78254 0.101878 0.023020 -0.116623
7.59832 12.49678 10.58040 -0.042091 -0.042566 -0.090114
5.50335 6.72923 11.56607 -0.036098 0.101971 -0.080388
4.62517 8.15103 12.22953 0.052443 -0.110192 -0.157035
4.11861 7.45035 10.65250 0.180644 0.012707 0.139977
25.59384 9.84674 9.69940 0.011742 0.013564 0.007998
24.39289 10.71531 8.73407 0.012950 -0.018830 -0.009431
24.41942 10.88183 10.55472 0.021890 0.001022 0.034842
2.58226 11.79156 10.36876 0.107827 -0.006956 -0.009503
3.91061 12.43932 11.37931 0.003421 0.014690 0.035427
4.10511 12.36273 9.59633 -0.066892 0.025819 0.043928
5.91941 8.51017 10.59790 -0.040521 0.081429 0.040898
23.76297 9.05233 9.80587 0.015609 0.002116 -0.007536
4.18072 10.51491 10.58065 0.121229 0.091668 0.016884
-----------------------------------------------------------------------------------
total drift: 0.006687 -0.001513 0.016297
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7053929518 eV
energy without entropy= -111.6873531509 energy(sigma->0) = -111.69937968
d Force = 0.2868086E-02[ 0.356E-04, 0.570E-02] d Energy = 0.2760524E-02 0.108E-03
d Force = 0.4665397E+00[ 0.509E+00, 0.424E+00] d Ewald = 0.4664336E+00 0.106E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2785233E-02 (-0.6706497E-01)
number of electron 54.0000058 magnetization 1.7466570
augmentation part 2.3832593 magnetization 0.1766414
free energy = -0.111708181376E+03 energy without entropy= -0.111689768576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1020617E-02 (-0.1401816E-02)
number of electron 54.0000058 magnetization 1.7459531
augmentation part 2.3835674 magnetization 0.1845980
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
0.9001
free energy = -0.111709201993E+03 energy without entropy= -0.111689835664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1665987E-03 (-0.5281744E-04)
number of electron 54.0000058 magnetization 1.7463700
augmentation part 2.3813097 magnetization 0.1609607
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
1.0735 0.3040
free energy = -0.111709035394E+03 energy without entropy= -0.111692983321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1046343E-03 (-0.2867011E-04)
number of electron 54.0000058 magnetization 1.7469159
augmentation part 2.3824836 magnetization 0.1705206
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0555
1.9230 0.8261 0.4175
free energy = -0.111709140029E+03 energy without entropy= -0.111691415253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1920328E-03 (-0.2917905E-04)
number of electron 54.0000058 magnetization 1.7462067
augmentation part 2.3859064 magnetization 0.2108731
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
2.2704 0.8933 0.3938 0.3938
free energy = -0.111709332061E+03 energy without entropy= -0.111686837598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3698513E-03 (-0.2024917E-04)
number of electron 54.0000058 magnetization 1.7462479
augmentation part 2.3827593 magnetization 0.1728488
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9614
2.3478 0.8467 0.8467 0.3827 0.3827
free energy = -0.111708962210E+03 energy without entropy= -0.111691026661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3283677E-03 (-0.2509527E-05)
number of electron 54.0000058 magnetization 1.7463195
augmentation part 2.3827294 magnetization 0.1727301
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0738
2.3507 1.5749 1.0851 0.3856 0.3856 0.6609
free energy = -0.111709290578E+03 energy without entropy= -0.111691364541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2895452E-04 (-0.9695512E-06)
number of electron 54.0000058 magnetization 1.7462914
augmentation part 2.3829894 magnetization 0.1766648
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9935
2.3830 1.1922 1.1922 0.3854 0.3854 0.7636 0.6528
free energy = -0.111709319532E+03 energy without entropy= -0.111690892755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1056160E-04 (-0.8386505E-06)
number of electron 54.0000058 magnetization 1.7462890
augmentation part 2.3829383 magnetization 0.1758468
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
2.3739 1.0201 1.0201 0.3851 0.3851 0.8519 0.8519 0.6367
free energy = -0.111709330094E+03 energy without entropy= -0.111691017067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 10) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.5211195E-06 (-0.1119926E-06)
number of electron 54.0000058 magnetization 1.7462890
augmentation part 2.3829383 magnetization 0.1758468
free energy = -0.111709329573E+03 energy without entropy= -0.111691047488E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3723 2 -59.1912 3 -59.4550 4 -60.0029 5 -59.2768
6 -60.0725 7 -42.6198 8 -42.6097 9 -42.5730 10 -42.2264
11 -42.2756 12 -42.1683 13 -42.1733 14 -41.5402 15 -41.4587
16 -42.3367 17 -42.3646 18 -42.3297 19 -81.0584 20 -79.7128
21 -81.0731
E-fermi : -4.5784 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 -25.9345 1.00000
2 -25.4475 1.00000
3 -24.4542 1.00000
4 -19.4361 1.00000
5 -17.4380 1.00000
6 -17.1187 1.00000
7 -15.7300 1.00000
8 -14.7645 1.00000
9 -13.3676 1.00000
10 -12.1754 1.00000
11 -12.0001 1.00000
12 -11.4330 1.00000
13 -11.3525 1.00000
14 -11.1289 1.00000
15 -10.8625 1.00000
16 -10.7518 1.00000
17 -10.4457 1.00000
18 -10.3591 1.00000
19 -9.5529 1.00000
20 -9.0799 1.00000
21 -8.1567 1.00000
22 -7.9034 1.00000
23 -7.8062 1.00000
24 -7.4644 1.00000
25 -7.2483 1.00000
26 -6.4820 1.00000
27 -5.4089 1.00000
28 -4.6796 0.87319
29 -2.1633 -0.00000
30 -0.7030 -0.00000
31 -0.5759 -0.00000
32 -0.3471 -0.00000
33 -0.2471 -0.00000
34 -0.1268 -0.00000
35 -0.0867 -0.00000
36 0.1300 -0.00000
37 0.1675 -0.00000
38 0.2150 -0.00000
39 0.2729 -0.00000
40 0.3097 -0.00000
41 0.3501 -0.00000
42 0.3583 -0.00000
43 0.4190 -0.00000
44 0.4503 -0.00000
45 0.4725 -0.00000
46 0.5239 -0.00000
47 0.5627 -0.00000
48 0.5697 -0.00000
49 0.5799 -0.00000
50 0.6116 -0.00000
51 0.6372 -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 -25.8431 1.00000
2 -25.3567 1.00000
3 -23.5540 1.00000
4 -19.3948 1.00000
5 -17.4093 1.00000
6 -17.0986 1.00000
7 -15.4036 1.00000
8 -14.6946 1.00000
9 -13.2566 1.00000
10 -12.1250 1.00000
11 -11.9324 1.00000
12 -11.3912 1.00000
13 -11.3080 1.00000
14 -11.0905 1.00000
15 -10.8468 1.00000
16 -10.3933 1.00000
17 -10.2664 1.00000
18 -10.1009 1.00000
19 -9.1204 1.00000
20 -8.9124 1.00000
21 -7.9991 1.00000
22 -7.7941 1.00000
23 -7.7126 1.00000
24 -7.4208 1.00000
25 -7.1518 1.00000
26 -5.0023 1.00533
27 -4.4753 0.12148
28 -3.1519 -0.00000
29 -2.1029 -0.00000
30 -0.6099 -0.00000
31 -0.4662 -0.00000
32 -0.2654 -0.00000
33 -0.1609 -0.00000
34 -0.0722 -0.00000
35 0.0659 -0.00000
36 0.1531 -0.00000
37 0.2159 -0.00000
38 0.2649 -0.00000
39 0.3046 -0.00000
40 0.3365 -0.00000
41 0.3828 -0.00000
42 0.4110 -0.00000
43 0.4627 -0.00000
44 0.4698 -0.00000
45 0.4997 -0.00000
46 0.5390 -0.00000
47 0.5697 -0.00000
48 0.5846 -0.00000
49 0.5903 -0.00000
50 0.6294 -0.00000
51 0.6305 -0.00000
52 0.6687 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.009 -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 -0.007
-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
9.054 -4.507 -1.639 -1.419 -1.715 0.644 0.443 0.675
-4.507 2.546 1.149 0.876 1.196 -0.409 -0.220 -0.427
-1.639 1.149 5.125 -0.498 -0.385 -1.625 0.163 0.190
-1.419 0.876 -0.498 2.570 -0.531 0.162 -0.576 0.179
-1.715 1.196 -0.385 -0.531 4.843 0.190 0.179 -1.507
0.644 -0.409 -1.625 0.162 0.190 0.543 -0.046 -0.079
0.443 -0.220 0.163 -0.576 0.179 -0.046 0.152 -0.052
0.675 -0.427 0.190 0.179 -1.507 -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 -0.050 -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 -0.008 -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 1068.75070 1768.90952 218.03487 221.95222 -359.54922 -314.16454
Hartree 1715.92755 2179.19348 1063.12287 116.63689 -284.88063 -229.28613
E(xc) -214.34136 -213.31488 -214.20610 0.77622 -0.04278 -0.29421
Local -3350.15095 -4489.93086 -1872.46502 -330.50751 640.07960 538.54734
n-local -85.75044 -83.99418 -94.94350 -1.67439 -3.26865 -1.44232
augment 13.05886 12.14375 16.38416 0.19468 0.74475 0.23360
Kinetic 848.00803 822.98513 879.46888 -7.36686 6.87091 6.30538
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5534728 -3.0639100 -3.6597077 0.0112477 -0.0460061 -0.1008757
in kB -0.4744411 -0.4090773 -0.4886251 0.0015017 -0.0061425 -0.0134684
external PRESSURE = -0.4573811 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.542E+02 -.728E+02 0.107E+03 0.549E+02 0.712E+02 -.251E+00 -.639E+00 0.157E+01 0.533E-03 -.277E-02 -.323E-03
-.464E+02 0.309E+02 0.855E+02 0.450E+02 -.329E+02 -.846E+02 0.135E+01 0.195E+01 -.743E+00 0.139E-02 -.212E-02 0.657E-03
-.125E+03 -.129E+03 0.958E+01 0.126E+03 0.130E+03 -.951E+01 -.705E+00 -.536E+00 -.385E-01 0.164E-02 -.206E-02 0.444E-03
0.738E+02 0.164E+03 -.854E+02 -.784E+02 -.169E+03 0.886E+02 0.445E+01 0.455E+01 -.314E+01 0.155E-02 -.174E-02 -.113E-02
-.527E+02 -.111E+03 0.105E+02 0.540E+02 0.115E+03 -.107E+02 -.125E+01 -.425E+01 0.146E+00 -.258E-03 -.670E-03 0.363E-02
0.112E+03 -.164E+03 0.174E+01 -.115E+03 0.171E+03 -.243E+01 0.277E+01 -.640E+01 0.629E+00 -.122E-02 -.419E-03 0.206E-03
-.982E+01 0.196E+02 0.730E+02 0.958E+01 -.216E+02 -.783E+02 0.228E+00 0.202E+01 0.521E+01 0.295E-03 -.654E-03 0.212E-04
-.422E+02 -.426E+02 0.439E+02 0.450E+02 0.455E+02 -.481E+02 -.272E+01 -.292E+01 0.412E+01 0.478E-03 -.276E-03 0.290E-04
-.264E+02 -.404E+02 -.512E+02 0.269E+02 0.425E+02 0.564E+02 -.497E+00 -.213E+01 -.525E+01 0.267E-03 -.281E-03 0.485E-04
-.231E+02 0.735E+02 -.248E+02 0.257E+02 -.782E+02 0.261E+02 -.264E+01 0.482E+01 -.136E+01 0.314E-03 -.989E-04 -.283E-03
0.283E+02 0.136E+01 -.704E+02 -.301E+02 0.894E+00 0.750E+02 0.188E+01 -.234E+01 -.468E+01 0.288E-03 -.369E-03 -.233E-03
0.589E+02 0.406E+02 0.280E+02 -.632E+02 -.417E+02 -.312E+02 0.441E+01 0.111E+01 0.325E+01 0.416E-03 -.262E-03 -.154E-03
-.595E+02 0.850E+01 0.126E+01 0.643E+02 -.999E+01 -.127E+01 -.486E+01 0.151E+01 0.143E-01 -.164E-03 -.562E-05 0.765E-04
0.554E+01 -.378E+02 0.532E+02 -.617E+01 0.403E+02 -.578E+02 0.642E+00 -.253E+01 0.461E+01 0.139E-03 0.551E-04 0.246E-03
0.435E+01 -.467E+02 -.452E+02 -.487E+01 0.500E+02 0.494E+02 0.532E+00 -.337E+01 -.414E+01 -.204E-03 -.777E-04 0.161E-03
0.776E+02 -.160E+02 0.672E+01 -.832E+02 0.157E+02 -.729E+01 0.565E+01 0.287E+00 0.559E+00 -.120E-03 0.124E-04 0.395E-04
0.391E+01 -.560E+02 -.554E+02 -.277E+01 0.591E+02 0.601E+02 -.113E+01 -.303E+01 -.460E+01 -.253E-03 0.467E-04 0.629E-04
-.190E+01 -.533E+02 0.524E+02 0.399E+01 0.560E+02 -.569E+02 -.214E+01 -.261E+01 0.448E+01 -.267E-03 -.368E-04 0.432E-04
-.169E+03 0.133E+03 0.603E+02 0.196E+03 -.144E+03 -.802E+02 -.268E+02 0.110E+02 0.199E+02 -.668E-04 -.191E-02 -.171E-02
0.131E+03 0.162E+03 -.143E+02 -.154E+03 -.197E+03 0.175E+02 0.232E+02 0.351E+02 -.318E+01 0.192E-03 0.289E-03 0.907E-03
0.146E+03 0.571E+02 -.231E+02 -.164E+03 -.859E+02 0.241E+02 0.179E+02 0.288E+02 -.101E+01 0.338E-03 -.158E-02 0.109E-02
-----------------------------------------------------------------------------------------------
-.199E+02 -.605E+02 -.163E+02 0.000E+00 -.853E-13 0.711E-14 0.199E+02 0.605E+02 0.163E+02 0.529E-02 -.149E-01 0.383E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.80038 10.15557 10.66685 -0.029905 0.058747 -0.054439
6.79566 10.98256 9.30939 -0.005758 -0.045845 0.193659
7.50882 12.09008 9.56359 -0.039684 0.023985 0.031971
4.99069 7.66610 11.29906 -0.115951 -0.058817 0.045564
24.52247 10.17711 9.70112 -0.049487 -0.042432 -0.048962
3.67379 11.85526 10.47789 -0.051033 -0.014649 -0.054463
6.74777 10.59000 8.28694 -0.014168 -0.019511 -0.046183
8.02750 12.64568 8.77871 0.063669 -0.030298 -0.054944
7.59855 12.50134 10.57608 -0.035171 -0.033416 -0.055439
5.50860 6.72997 11.56099 -0.025930 0.083649 -0.076883
4.62824 8.14642 12.22731 0.026724 -0.091600 -0.103764
4.12036 7.44707 10.65334 0.136413 0.001173 0.104269
25.59420 9.84727 9.69913 -0.000770 0.016952 0.009612
24.39330 10.71503 8.73354 0.009330 -0.016559 0.000322
24.41913 10.88109 10.55510 0.017059 0.010422 0.039644
2.58077 11.79500 10.36916 0.061974 -0.028805 -0.014420
3.90494 12.44263 11.38013 0.012692 0.011343 0.030324
4.10138 12.36367 9.59756 -0.051625 0.036361 0.030789
5.91434 8.51432 10.59628 -0.009486 0.039967 0.016835
23.76327 9.05144 9.80512 0.026366 0.023301 -0.006855
4.17934 10.51848 10.58366 0.074743 0.076034 0.013363
-----------------------------------------------------------------------------------
total drift: 0.011568 -0.003576 0.009617
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7093295729 eV
energy without entropy= -111.6910474884 energy(sigma->0) = -111.70323554
d Force = 0.3841066E-02[ 0.303E-02, 0.465E-02] d Energy = 0.3936621E-02-0.956E-04
d Force =-0.1412258E+01[-0.140E+01,-0.143E+01] d Ewald =-0.1412274E+01 0.157E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003937 1 .order -0.003841 -0.004651 -0.003032
(g-gl).g = 0.177E-01 g.g = 0.176E-01 gl.gl = 0.163E-01
g(Force) = 0.176E-01 g(Stress)= 0.000E+00 ortho = 0.696E-04
gamma = 1.08378
trial = 0.26370
opt step = 0.54811 (harmonic = 0.75745) maximal distance =0.01468527
next E = -111.711084 (d E = -0.00569)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1096442E-02 (-0.7797908E-01)
number of electron 54.0000053 magnetization 1.7461796
augmentation part 2.3852868 magnetization 0.1768920
free energy = -0.111710426536E+03 energy without entropy= -0.111691844743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1132874E-02 (-0.1620470E-02)
number of electron 54.0000053 magnetization 1.7452479
augmentation part 2.3859011 magnetization 0.1881014
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8201
0.8201
free energy = -0.111711559409E+03 energy without entropy= -0.111691589836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2960208E-03 (-0.6561682E-04)
number of electron 54.0000053 magnetization 1.7456170
augmentation part 2.3831900 magnetization 0.1603651
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7020
1.0975 0.3065
free energy = -0.111711263388E+03 energy without entropy= -0.111695224871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1369745E-03 (-0.3451878E-04)
number of electron 54.0000053 magnetization 1.7462490
augmentation part 2.3842602 magnetization 0.1679535
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0314
1.8543 0.7881 0.4517
free energy = -0.111711400363E+03 energy without entropy= -0.111693860724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2553703E-03 (-0.4214048E-04)
number of electron 54.0000053 magnetization 1.7453646
augmentation part 2.3887131 magnetization 0.2202593
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9870
2.2913 0.8878 0.3846 0.3846
free energy = -0.111711655733E+03 energy without entropy= -0.111687944807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5404582E-03 (-0.2809042E-04)
number of electron 54.0000053 magnetization 1.7453520
augmentation part 2.3849389 magnetization 0.1745887
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9470
2.3763 0.8428 0.7551 0.3803 0.3803
free energy = -0.111711115275E+03 energy without entropy= -0.111692785054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 7) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4740357E-03 (-0.3144517E-05)
number of electron 54.0000053 magnetization 1.7453302
augmentation part 2.3848554 magnetization 0.1735834
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9996
2.3977 1.0960 1.0960 0.3816 0.3816 0.6445
free energy = -0.111711589311E+03 energy without entropy= -0.111693364983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4090387E-04 (-0.3760700E-06)
number of electron 54.0000053 magnetization 1.7452700
augmentation part 2.3850165 magnetization 0.1761361
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0161
2.4338 1.2775 1.2775 0.3813 0.3813 0.7030 0.6583
free energy = -0.111711630215E+03 energy without entropy= -0.111693073857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1450036E-04 (-0.1803124E-06)
number of electron 54.0000053 magnetization 1.7452595
augmentation part 2.3850386 magnetization 0.1764347
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9043
2.4302 1.2634 1.2634 0.6692 0.6692 0.3813 0.3813 0.1761
free energy = -0.111711644715E+03 energy without entropy= -0.111693061293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2378518E-05 (-0.3046436E-07)
number of electron 54.0000053 magnetization 1.7452595
augmentation part 2.3850386 magnetization 0.1764347
free energy = -0.111711647094E+03 energy without entropy= -0.111693078070E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3700 2 -59.1868 3 -59.4509 4 -60.0033 5 -59.2722
6 -60.0727 7 -42.6139 8 -42.5811 9 -42.5772 10 -42.2361
11 -42.2949 12 -42.1900 13 -42.1629 14 -41.5332 15 -41.4628
16 -42.3488 17 -42.3611 18 -42.3352 19 -81.0668 20 -79.7037
21 -81.0838
E-fermi : -4.5718 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 -25.9562 1.00000
2 -25.4679 1.00000
3 -24.4390 1.00000
4 -19.4437 1.00000
5 -17.4566 1.00000
6 -17.1337 1.00000
7 -15.7256 1.00000
8 -14.7601 1.00000
9 -13.3781 1.00000
10 -12.1916 1.00000
11 -11.9972 1.00000
12 -11.4470 1.00000
13 -11.3626 1.00000
14 -11.1449 1.00000
15 -10.8799 1.00000
16 -10.7393 1.00000
17 -10.4573 1.00000
18 -10.3563 1.00000
19 -9.5434 1.00000
20 -9.0704 1.00000
21 -8.1610 1.00000
22 -7.9088 1.00000
23 -7.8089 1.00000
24 -7.4703 1.00000
25 -7.2564 1.00000
26 -6.4736 1.00000
27 -5.4039 1.00000
28 -4.6725 0.87216
29 -2.1510 -0.00000
30 -0.7050 -0.00000
31 -0.5807 -0.00000
32 -0.3480 -0.00000
33 -0.2496 -0.00000
34 -0.1274 -0.00000
35 -0.0914 -0.00000
36 0.1194 -0.00000
37 0.1494 -0.00000
38 0.2051 -0.00000
39 0.2591 -0.00000
40 0.3020 -0.00000
41 0.3188 -0.00000
42 0.3451 -0.00000
43 0.4081 -0.00000
44 0.4351 -0.00000
45 0.4561 -0.00000
46 0.5027 -0.00000
47 0.5283 -0.00000
48 0.5476 -0.00000
49 0.5673 -0.00000
50 0.5932 -0.00000
51 0.6202 -0.00000
52 0.6310 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8653 1.00000
2 -25.3775 1.00000
3 -23.5394 1.00000
4 -19.4024 1.00000
5 -17.4279 1.00000
6 -17.1136 1.00000
7 -15.3999 1.00000
8 -14.6902 1.00000
9 -13.2686 1.00000
10 -12.1415 1.00000
11 -11.9290 1.00000
12 -11.4038 1.00000
13 -11.3190 1.00000
14 -11.1067 1.00000
15 -10.8642 1.00000
16 -10.4046 1.00000
17 -10.2646 1.00000
18 -10.0891 1.00000
19 -9.1116 1.00000
20 -8.9019 1.00000
21 -8.0026 1.00000
22 -7.8010 1.00000
23 -7.7168 1.00000
24 -7.4272 1.00000
25 -7.1599 1.00000
26 -4.9972 1.00518
27 -4.4691 0.12265
28 -3.1455 -0.00000
29 -2.0898 -0.00000
30 -0.6092 -0.00000
31 -0.4699 -0.00000
32 -0.2638 -0.00000
33 -0.1575 -0.00000
34 -0.0651 -0.00000
35 0.0721 -0.00000
36 0.1720 -0.00000
37 0.2277 -0.00000
38 0.2854 -0.00000
39 0.3175 -0.00000
40 0.3524 -0.00000
41 0.3963 -0.00000
42 0.4263 -0.00000
43 0.4750 -0.00000
44 0.4912 -0.00000
45 0.5181 -0.00000
46 0.5642 -0.00000
47 0.5946 -0.00000
48 0.6012 -0.00000
49 0.6105 -0.00000
50 0.6489 -0.00000
51 0.6576 -0.00000
52 0.6941 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 38.442 -0.003 0.014 -0.001 -0.006 0.026 -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 0.004
-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 15.248 0.008
-0.002 -0.002 -0.000 0.004 8.165 -0.001 0.008 15.242
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 -0.020
-0.009 -0.012 4.356 -0.002 -0.002 8.126 -0.004 -0.004
-0.009 -0.012 -0.002 4.347 -0.002 -0.004 8.110 -0.004
-0.008 -0.011 -0.002 -0.002 4.355 -0.004 -0.004 8.125
-0.017 -0.023 8.126 -0.004 -0.004 15.171 -0.007 -0.007
-0.016 -0.022 -0.004 8.110 -0.004 -0.007 15.142 -0.008
-0.015 -0.020 -0.004 -0.004 8.125 -0.007 -0.008 15.168
total augmentation occupancy for first ion, spin component: 1
9.109 -4.541 -1.658 -1.424 -1.738 0.652 0.446 0.685
-4.541 2.566 1.161 0.880 1.211 -0.414 -0.222 -0.432
-1.658 1.161 5.161 -0.488 -0.393 -1.639 0.159 0.194
-1.424 0.880 -0.488 2.570 -0.530 0.158 -0.576 0.179
-1.738 1.211 -0.393 -0.530 4.874 0.193 0.179 -1.519
0.652 -0.414 -1.639 0.158 0.193 0.548 -0.044 -0.080
0.446 -0.222 0.159 -0.576 0.179 -0.044 0.153 -0.052
0.685 -0.432 0.194 0.179 -1.519 -0.080 -0.052 0.500
total augmentation occupancy for first ion, spin component: 2
0.565 -0.359 0.015 -0.049 0.013 -0.012 -0.018 -0.010
-0.359 0.294 0.066 0.257 0.067 -0.002 -0.008 -0.003
0.015 0.066 0.155 0.151 0.060 -0.044 -0.001 -0.004
-0.049 0.257 0.151 0.550 0.153 -0.005 -0.049 -0.004
0.013 0.067 0.060 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 -0.001 -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 1069.56950 1771.18234 216.43046 221.30137 -358.09275 -314.73716
Hartree 1716.60482 2180.36758 1062.51276 116.31946 -284.11163 -229.67612
E(xc) -214.38797 -213.36015 -214.25352 0.77561 -0.04003 -0.29730
Local -3351.66062 -4493.16084 -1870.34100 -329.55009 637.99015 539.54533
n-local -85.82787 -84.01241 -95.04557 -1.67304 -3.28486 -1.42101
augment 13.07277 12.14335 16.39236 0.19443 0.74470 0.22826
Kinetic 848.35735 823.08546 879.80131 -7.34242 6.83717 6.32097
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3278672 -2.8105198 -3.5590534 0.0253245 0.0427473 -0.0370357
in kB -0.4443195 -0.3752459 -0.4751862 0.0033812 0.0057074 -0.0049448
external PRESSURE = -0.4315839 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.546E+02 -.732E+02 0.107E+03 0.553E+02 0.716E+02 -.177E+00 -.567E+00 0.157E+01 0.722E-04 -.269E-02 0.136E-03
-.457E+02 0.306E+02 0.851E+02 0.442E+02 -.326E+02 -.842E+02 0.138E+01 0.184E+01 -.765E+00 0.931E-04 -.262E-02 0.128E-02
-.126E+03 -.129E+03 0.100E+02 0.127E+03 0.130E+03 -.998E+01 -.701E+00 -.465E+00 -.742E-01 0.465E-03 -.229E-02 0.567E-03
0.733E+02 0.165E+03 -.852E+02 -.778E+02 -.170E+03 0.884E+02 0.445E+01 0.460E+01 -.315E+01 0.151E-02 -.847E-03 -.124E-02
-.525E+02 -.111E+03 0.104E+02 0.537E+02 0.115E+03 -.106E+02 -.123E+01 -.426E+01 0.131E+00 0.651E-03 0.190E-02 -.989E-03
0.113E+03 -.164E+03 0.190E+01 -.115E+03 0.171E+03 -.258E+01 0.278E+01 -.639E+01 0.652E+00 -.282E-03 -.163E-02 0.209E-03
-.100E+02 0.200E+02 0.728E+02 0.982E+01 -.221E+02 -.781E+02 0.210E+00 0.207E+01 0.519E+01 0.101E-03 -.645E-03 0.256E-03
-.423E+02 -.423E+02 0.439E+02 0.450E+02 0.450E+02 -.480E+02 -.271E+01 -.287E+01 0.410E+01 0.270E-03 -.333E-03 0.717E-04
-.263E+02 -.408E+02 -.510E+02 0.268E+02 0.430E+02 0.563E+02 -.483E+00 -.218E+01 -.525E+01 0.285E-04 -.393E-03 0.724E-04
-.234E+02 0.735E+02 -.246E+02 0.261E+02 -.782E+02 0.259E+02 -.267E+01 0.482E+01 -.135E+01 0.256E-03 -.141E-04 -.297E-03
0.282E+02 0.152E+01 -.706E+02 -.301E+02 0.753E+00 0.752E+02 0.188E+01 -.234E+01 -.471E+01 0.272E-03 -.238E-03 -.320E-03
0.590E+02 0.408E+02 0.280E+02 -.634E+02 -.419E+02 -.312E+02 0.444E+01 0.112E+01 0.325E+01 0.380E-03 -.151E-03 -.132E-03
-.594E+02 0.847E+01 0.127E+01 0.643E+02 -.996E+01 -.128E+01 -.486E+01 0.151E+01 0.169E-01 0.389E-03 0.222E-03 0.371E-04
0.552E+01 -.377E+02 0.532E+02 -.615E+01 0.402E+02 -.578E+02 0.637E+00 -.252E+01 0.461E+01 -.201E-05 0.351E-03 -.277E-03
0.437E+01 -.466E+02 -.452E+02 -.489E+01 0.500E+02 0.494E+02 0.533E+00 -.337E+01 -.415E+01 0.136E-03 0.387E-03 0.188E-03
0.777E+02 -.161E+02 0.679E+01 -.834E+02 0.158E+02 -.738E+01 0.567E+01 0.271E+00 0.565E+00 -.795E-04 -.176E-03 0.200E-04
0.406E+01 -.561E+02 -.554E+02 -.293E+01 0.591E+02 0.600E+02 -.111E+01 -.304E+01 -.459E+01 -.958E-04 -.140E-03 0.804E-04
-.190E+01 -.533E+02 0.525E+02 0.401E+01 0.560E+02 -.570E+02 -.214E+01 -.262E+01 0.449E+01 -.131E-03 -.210E-03 0.340E-04
-.168E+03 0.132E+03 0.609E+02 0.195E+03 -.143E+03 -.809E+02 -.267E+02 0.108E+02 0.200E+02 0.377E-03 -.149E-02 -.761E-03
0.131E+03 0.162E+03 -.142E+02 -.154E+03 -.197E+03 0.173E+02 0.231E+02 0.351E+02 -.314E+01 -.453E-03 0.117E-03 0.338E-03
0.146E+03 0.569E+02 -.237E+02 -.164E+03 -.857E+02 0.248E+02 0.178E+02 0.288E+02 -.107E+01 0.156E-02 -.295E-02 0.899E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.604E+02 -.163E+02 0.142E-12 0.284E-13 0.142E-13 0.201E+02 0.604E+02 0.163E+02 0.552E-02 -.138E-01 0.167E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.79612 10.15753 10.66947 0.024094 0.110431 -0.046334
6.79507 10.98430 9.31381 -0.064213 -0.180350 0.157637
7.51197 12.08743 9.56294 0.048925 0.181262 -0.036009
4.99199 7.66453 11.29661 -0.077292 -0.056198 0.048787
24.52227 10.17749 9.70126 -0.040650 -0.080891 -0.068463
3.67072 11.85671 10.47906 -0.029715 0.034007 -0.030609
6.75063 10.58221 8.29456 -0.015774 -0.007333 -0.044466
8.03507 12.63981 8.77459 0.022629 -0.086369 0.010679
7.59880 12.50626 10.57142 -0.027901 -0.023672 -0.020533
5.51427 6.73077 11.55550 -0.015294 0.065024 -0.073993
4.63155 8.14145 12.22492 -0.000742 -0.071853 -0.046701
4.12223 7.44354 10.65425 0.088878 -0.011414 0.065899
25.59459 9.84784 9.69885 -0.014208 0.020511 0.012096
24.39374 10.71473 8.73298 0.005450 -0.013595 0.011235
24.41881 10.88030 10.55550 0.012145 0.019985 0.045355
2.57917 11.79870 10.36959 0.011657 -0.052395 -0.020373
3.89883 12.44619 11.38102 0.022904 0.007892 0.024695
4.09736 12.36468 9.59887 -0.034796 0.047861 0.015897
5.90886 8.51881 10.59454 0.021805 -0.007726 -0.007517
23.76359 9.05049 9.80432 0.038619 0.046874 -0.005655
4.17786 10.52233 10.58691 0.023478 0.057948 0.008374
-----------------------------------------------------------------------------------
total drift: 0.015277 -0.006506 0.009395
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7116470935 eV
energy without entropy= -111.6930780704 energy(sigma->0) = -111.70545742
d Force = 0.2326937E-02[ 0.138E-02, 0.327E-02] d Energy = 0.2317521E-02 0.942E-05
d Force =-0.1487209E+01[-0.147E+01,-0.151E+01] d Ewald =-0.1487228E+01 0.188E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.5790123E-02 (-0.3121138E+00)
number of electron 54.0000040 magnetization 1.7449541
augmentation part 2.3895433 magnetization 0.1790558
free energy = -0.111705854592E+03 energy without entropy= -0.111686679298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4631304E-02 (-0.6446657E-02)
number of electron 54.0000040 magnetization 1.7431858
augmentation part 2.3908070 magnetization 0.1981865
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8653
0.8653
free energy = -0.111710485896E+03 energy without entropy= -0.111689000514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.9596801E-03 (-0.2462502E-03)
number of electron 54.0000040 magnetization 1.7439251
augmentation part 2.3856652 magnetization 0.1469688
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7003
1.0890 0.3115
free energy = -0.111709526216E+03 energy without entropy= -0.111695286544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4390794E-03 (-0.1341664E-03)
number of electron 54.0000040 magnetization 1.7449150
augmentation part 2.3878652 magnetization 0.1639633
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0404
1.8633 0.8184 0.4393
free energy = -0.111709965296E+03 energy without entropy= -0.111692459191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7943268E-03 (-0.1573424E-03)
number of electron 54.0000039 magnetization 1.7432054
augmentation part 2.3960910 magnetization 0.2607941
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9756
2.2350 0.8961 0.3856 0.3856
free energy = -0.111710759622E+03 energy without entropy= -0.111682409193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2020134E-02 (-0.1016042E-03)
number of electron 54.0000040 magnetization 1.7431697
augmentation part 2.3885303 magnetization 0.1694121
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9618
2.3276 0.8680 0.8680 0.3728 0.3728
free energy = -0.111708739488E+03 energy without entropy= -0.111690637773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1746486E-02 (-0.1305265E-04)
number of electron 54.0000040 magnetization 1.7430694
augmentation part 2.3885404 magnetization 0.1694453
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
2.3291 1.7362 1.0668 0.3750 0.3750 0.6598
free energy = -0.111710485975E+03 energy without entropy= -0.111692349935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9703518E-04 (-0.7224350E-05)
number of electron 54.0000040 magnetization 1.7429996
augmentation part 2.3891740 magnetization 0.1787932
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9863
2.3544 1.1760 1.1760 0.3747 0.3747 0.7882 0.6602
free energy = -0.111710583010E+03 energy without entropy= -0.111691275901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4097214E-04 (-0.5607166E-05)
number of electron 54.0000040 magnetization 1.7430068
augmentation part 2.3890744 magnetization 0.1769379
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
2.3545 1.2362 1.2362 0.3744 0.3744 0.8805 0.8805 0.6383
free energy = -0.111710623982E+03 energy without entropy= -0.111691569100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2812871E-05 (-0.1251709E-05)
number of electron 54.0000040 magnetization 1.7430068
augmentation part 2.3890744 magnetization 0.1769379
free energy = -0.111710621169E+03 energy without entropy= -0.111691659583E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3652 2 -59.1784 3 -59.4433 4 -60.0031 5 -59.2629
6 -60.0725 7 -42.6008 8 -42.5254 9 -42.5842 10 -42.2537
11 -42.3340 12 -42.2330 13 -42.1393 14 -41.5380 15 -41.4556
16 -42.3733 17 -42.3542 18 -42.3472 19 -81.0836 20 -79.6848
21 -81.1062
E-fermi : -4.5583 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 -25.9989 1.00000
2 -25.5078 1.00000
3 -24.4082 1.00000
4 -19.4583 1.00000
5 -17.4938 1.00000
6 -17.1630 1.00000
7 -15.7169 1.00000
8 -14.7512 1.00000
9 -13.3988 1.00000
10 -12.2240 1.00000
11 -11.9910 1.00000
12 -11.4748 1.00000
13 -11.3814 1.00000
14 -11.1758 1.00000
15 -10.9135 1.00000
16 -10.7133 1.00000
17 -10.4789 1.00000
18 -10.3519 1.00000
19 -9.5243 1.00000
20 -9.0516 1.00000
21 -8.1703 1.00000
22 -7.9209 1.00000
23 -7.8122 1.00000
24 -7.4820 1.00000
25 -7.2725 1.00000
26 -6.4566 1.00000
27 -5.3936 1.00000
28 -4.6586 0.87094
29 -2.1273 -0.00000
30 -0.7089 -0.00000
31 -0.5860 -0.00000
32 -0.3529 -0.00000
33 -0.2520 -0.00000
34 -0.1279 -0.00000
35 -0.0951 -0.00000
36 0.1107 -0.00000
37 0.1409 -0.00000
38 0.1992 -0.00000
39 0.2507 -0.00000
40 0.2942 -0.00000
41 0.3022 -0.00000
42 0.3313 -0.00000
43 0.3966 -0.00000
44 0.4247 -0.00000
45 0.4457 -0.00000
46 0.4907 -0.00000
47 0.5125 -0.00000
48 0.5369 -0.00000
49 0.5597 -0.00000
50 0.5850 -0.00000
51 0.6110 -0.00000
52 0.6237 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9088 1.00000
2 -25.4185 1.00000
3 -23.5100 1.00000
4 -19.4169 1.00000
5 -17.4651 1.00000
6 -17.1428 1.00000
7 -15.3924 1.00000
8 -14.6810 1.00000
9 -13.2924 1.00000
10 -12.1742 1.00000
11 -11.9222 1.00000
12 -11.4285 1.00000
13 -11.3400 1.00000
14 -11.1379 1.00000
15 -10.8981 1.00000
16 -10.4257 1.00000
17 -10.2608 1.00000
18 -10.0660 1.00000
19 -9.0938 1.00000
20 -8.8811 1.00000
21 -8.0099 1.00000
22 -7.8176 1.00000
23 -7.7220 1.00000
24 -7.4397 1.00000
25 -7.1761 1.00000
26 -4.9868 1.00491
27 -4.4562 0.12415
28 -3.1329 -0.00000
29 -2.0642 -0.00000
30 -0.6063 -0.00000
31 -0.4700 -0.00000
32 -0.2580 -0.00000
33 -0.1504 -0.00000
34 -0.0549 -0.00000
35 0.0780 -0.00000
36 0.1830 -0.00000
37 0.2332 -0.00000
38 0.2938 -0.00000
39 0.3296 -0.00000
40 0.3665 -0.00000
41 0.4046 -0.00000
42 0.4446 -0.00000
43 0.4841 -0.00000
44 0.5093 -0.00000
45 0.5302 -0.00000
46 0.5772 -0.00000
47 0.6137 -0.00000
48 0.6188 -0.00000
49 0.6253 -0.00000
50 0.6611 -0.00000
51 0.6718 -0.00000
52 0.7060 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 8.168 0.005 -0.001
0.010 0.014 0.003 4.378 0.002 0.005 8.168 0.004
-0.001 -0.001 -0.000 0.002 4.377 -0.001 0.004 8.165
-0.004 -0.006 8.168 0.005 -0.001 15.248 0.009 -0.001
0.019 0.026 0.005 8.168 0.004 0.009 15.249 0.008
-0.002 -0.003 -0.001 0.004 8.165 -0.001 0.008 15.243
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 -0.003 -0.004
-0.009 -0.012 -0.002 4.347 -0.002 -0.003 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 -0.003 -0.004 15.173 -0.006 -0.007
-0.016 -0.022 -0.003 8.111 -0.004 -0.006 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
9.221 -4.609 -1.698 -1.434 -1.787 0.668 0.450 0.704
-4.609 2.604 1.185 0.887 1.241 -0.424 -0.225 -0.444
-1.698 1.185 5.234 -0.467 -0.411 -1.666 0.150 0.201
-1.434 0.887 -0.467 2.571 -0.528 0.150 -0.577 0.179
-1.787 1.241 -0.411 -0.528 4.936 0.201 0.179 -1.542
0.668 -0.424 -1.666 0.150 0.201 0.558 -0.041 -0.083
0.450 -0.225 0.150 -0.577 0.179 -0.041 0.153 -0.052
0.704 -0.444 0.201 0.179 -1.542 -0.083 -0.052 0.509
total augmentation occupancy for first ion, spin component: 2
0.565 -0.359 0.014 -0.048 0.013 -0.012 -0.019 -0.010
-0.359 0.294 0.065 0.255 0.067 -0.002 -0.008 -0.003
0.014 0.065 0.154 0.149 0.059 -0.044 -0.001 -0.004
-0.048 0.255 0.149 0.550 0.152 -0.005 -0.049 -0.004
0.013 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 1071.20363 1775.69100 213.14930 219.87923 -355.18673 -315.85608
Hartree 1717.91291 2182.71837 1061.26348 115.61806 -282.47140 -230.54841
E(xc) -214.47769 -213.44682 -214.34705 0.77331 -0.03190 -0.30805
Local -3354.63076 -4499.61206 -1865.98092 -327.43910 633.58514 541.77435
n-local -85.97759 -84.04779 -95.22218 -1.66483 -3.35152 -1.32714
augment 13.10157 12.14506 16.40152 0.19142 0.76170 0.18976
Kinetic 849.04655 823.29494 880.39244 -7.30926 6.93698 6.14168
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8772385 -2.3131559 -3.3992672 0.0488310 0.2422716 0.0661144
in kB -0.3841539 -0.3088405 -0.4538524 0.0065197 0.0323468 0.0088272
external PRESSURE = -0.3822823 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.553E+02 -.739E+02 0.107E+03 0.560E+02 0.723E+02 -.370E-01 -.425E+00 0.157E+01 -.412E-03 -.582E-02 -.131E-02
-.443E+02 0.299E+02 0.842E+02 0.427E+02 -.320E+02 -.833E+02 0.143E+01 0.163E+01 -.819E+00 0.313E-02 -.324E-02 0.105E-02
-.127E+03 -.129E+03 0.109E+02 0.128E+03 0.130E+03 -.109E+02 -.693E+00 -.318E+00 -.142E+00 0.368E-02 -.394E-02 0.705E-03
0.723E+02 0.166E+03 -.847E+02 -.767E+02 -.171E+03 0.880E+02 0.444E+01 0.468E+01 -.316E+01 0.500E-03 -.577E-02 -.180E-02
-.521E+02 -.111E+03 0.102E+02 0.533E+02 0.115E+03 -.104E+02 -.120E+01 -.429E+01 0.843E-01 -.160E-02 -.489E-02 0.904E-02
0.113E+03 -.165E+03 0.220E+01 -.116E+03 0.171E+03 -.288E+01 0.280E+01 -.637E+01 0.700E+00 -.536E-02 0.158E-03 0.442E-04
-.105E+02 0.209E+02 0.725E+02 0.103E+02 -.230E+02 -.777E+02 0.172E+00 0.216E+01 0.514E+01 0.448E-03 -.130E-02 -.255E-03
-.425E+02 -.415E+02 0.440E+02 0.451E+02 0.441E+02 -.479E+02 -.269E+01 -.278E+01 0.404E+01 0.968E-03 -.442E-03 0.273E-04
-.260E+02 -.416E+02 -.507E+02 0.265E+02 0.438E+02 0.560E+02 -.453E+00 -.228E+01 -.524E+01 0.590E-03 -.440E-03 -.707E-04
-.241E+02 0.735E+02 -.243E+02 0.269E+02 -.783E+02 0.255E+02 -.273E+01 0.482E+01 -.133E+01 0.546E-05 -.355E-03 -.515E-03
0.281E+02 0.185E+01 -.709E+02 -.300E+02 0.467E+00 0.758E+02 0.188E+01 -.235E+01 -.478E+01 0.584E-04 -.119E-02 -.498E-03
0.592E+02 0.412E+02 0.279E+02 -.637E+02 -.423E+02 -.312E+02 0.450E+01 0.116E+01 0.326E+01 0.475E-03 -.771E-03 -.179E-03
-.594E+02 0.841E+01 0.129E+01 0.642E+02 -.988E+01 -.130E+01 -.484E+01 0.150E+01 0.208E-01 -.827E-03 -.323E-03 0.151E-03
0.547E+01 -.376E+02 0.532E+02 -.610E+01 0.401E+02 -.578E+02 0.628E+00 -.251E+01 0.461E+01 0.321E-03 -.379E-03 0.926E-03
0.441E+01 -.466E+02 -.453E+02 -.494E+01 0.500E+02 0.496E+02 0.534E+00 -.337E+01 -.417E+01 -.551E-03 -.771E-03 0.244E-04
0.778E+02 -.163E+02 0.694E+01 -.836E+02 0.159E+02 -.755E+01 0.571E+01 0.239E+00 0.579E+00 -.293E-03 0.551E-04 0.476E-04
0.437E+01 -.563E+02 -.553E+02 -.325E+01 0.593E+02 0.599E+02 -.107E+01 -.305E+01 -.458E+01 -.111E-02 0.752E-04 -.185E-03
-.191E+01 -.533E+02 0.527E+02 0.405E+01 0.560E+02 -.572E+02 -.214E+01 -.262E+01 0.451E+01 -.115E-02 0.788E-06 0.110E-03
-.167E+03 0.132E+03 0.619E+02 0.193E+03 -.142E+03 -.822E+02 -.264E+02 0.105E+02 0.202E+02 -.545E-02 -.459E-02 -.423E-02
0.131E+03 0.162E+03 -.139E+02 -.154E+03 -.197E+03 0.170E+02 0.230E+02 0.351E+02 -.307E+01 0.172E-02 0.272E-03 0.168E-02
0.146E+03 0.565E+02 -.250E+02 -.164E+03 -.853E+02 0.262E+02 0.177E+02 0.288E+02 -.121E+01 -.402E-02 -.175E-02 0.263E-02
-----------------------------------------------------------------------------------------------
-.205E+02 -.602E+02 -.162E+02 0.000E+00 -.284E-13 -.249E-13 0.205E+02 0.603E+02 0.162E+02 -.886E-02 -.354E-01 0.738E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78760 10.16144 10.67472 0.129166 0.215846 -0.023191
6.79389 10.98776 9.32263 -0.183534 -0.452166 0.074063
7.51827 12.08215 9.56163 0.229403 0.496138 -0.164406
4.99458 7.66140 11.29172 0.002731 -0.049925 0.050750
24.52186 10.17823 9.70156 -0.020049 -0.155937 -0.088337
3.66458 11.85963 10.48140 0.010724 0.128467 0.019804
6.75635 10.56664 8.30980 -0.018888 0.021011 -0.033430
8.05021 12.62807 8.76633 -0.059325 -0.195868 0.140895
7.59930 12.51610 10.56211 -0.013074 -0.004859 0.042473
5.52561 6.73238 11.54453 0.006027 0.030480 -0.069416
4.63817 8.13151 12.22014 -0.053839 -0.032962 0.068688
4.12599 7.43647 10.65607 -0.006280 -0.037581 -0.011215
25.59538 9.84897 9.69827 -0.039647 0.027461 0.010010
24.39462 10.71413 8.73184 -0.000450 -0.013867 0.031312
24.41819 10.87871 10.55630 0.000038 0.044919 0.053696
2.57597 11.80612 10.37046 -0.089637 -0.099830 -0.032353
3.88660 12.45331 11.38280 0.044476 0.000383 0.013186
4.08931 12.36671 9.60151 -0.000386 0.070984 -0.014182
5.89791 8.52777 10.59106 0.081526 -0.106748 -0.056972
23.76424 9.04858 9.80270 0.061073 0.091977 -0.010644
4.17488 10.53004 10.59342 -0.080056 0.022075 -0.000733
-----------------------------------------------------------------------------------
total drift: 0.010961 -0.011246 0.010353
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7106211691 eV
energy without entropy= -111.6916595828 energy(sigma->0) = -111.70430064
d Force =-0.9308596E-03[-0.463E-02, 0.277E-02] d Energy =-0.1025924E-02 0.951E-04
d Force =-0.2861433E+01[-0.279E+01,-0.294E+01] d Ewald =-0.2861574E+01 0.141E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.4596466E-03 (-0.1221924E+00)
number of electron 54.0000048 magnetization 1.7430351
augmentation part 2.3860494 magnetization 0.1747499
free energy = -0.111710164335E+03 energy without entropy= -0.111691520025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1829412E-02 (-0.2590250E-02)
number of electron 54.0000048 magnetization 1.7440672
augmentation part 2.3857072 magnetization 0.1605917
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7870
0.7870
free energy = -0.111711993748E+03 energy without entropy= -0.111695128586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2432767E-03 (-0.1241237E-03)
number of electron 54.0000048 magnetization 1.7435397
augmentation part 2.3889530 magnetization 0.1953659
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6602
1.0171 0.3034
free energy = -0.111711750471E+03 energy without entropy= -0.111690179433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1135185E-03 (-0.6006562E-04)
number of electron 54.0000048 magnetization 1.7428112
augmentation part 2.3873785 magnetization 0.1838358
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9464
1.5569 0.8581 0.4243
free energy = -0.111711863990E+03 energy without entropy= -0.111692147898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1762407E-03 (-0.9612251E-04)
number of electron 54.0000048 magnetization 1.7437174
augmentation part 2.3832749 magnetization 0.1364663
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9121
1.8322 0.9680 0.4240 0.4240
free energy = -0.111712040230E+03 energy without entropy= -0.111698350331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4269338E-03 (-0.3830636E-04)
number of electron 54.0000048 magnetization 1.7436133
augmentation part 2.3870469 magnetization 0.1814730
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
1.8838 1.8838 0.8756 0.4003 0.4003
free energy = -0.111711613296E+03 energy without entropy= -0.111692108221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 7) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4061202E-03 (-0.1905277E-04)
number of electron 54.0000048 magnetization 1.7434014
augmentation part 2.3873742 magnetization 0.1842060
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
2.1907 2.1907 1.0101 0.4057 0.4057 0.6944
free energy = -0.111712019417E+03 energy without entropy= -0.111692230651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4265056E-04 (-0.2006308E-04)
number of electron 54.0000048 magnetization 1.7435856
augmentation part 2.3863626 magnetization 0.1719492
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1164
2.2726 1.5625 1.5625 0.9504 0.6542 0.4062 0.4062
free energy = -0.111712062067E+03 energy without entropy= -0.111693807830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7911309E-04 (-0.2847940E-04)
number of electron 54.0000048 magnetization 1.7436000
augmentation part 2.3866459 magnetization 0.1767104
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
1.9222 1.9222 2.3303 0.4056 0.4056 0.8555 0.8555 0.6370
free energy = -0.111712141180E+03 energy without entropy= -0.111693242169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1157218E-04 (-0.1383162E-04)
number of electron 54.0000048 magnetization 1.7435752
augmentation part 2.3867068 magnetization 0.1775051
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
2.3078 2.3078 2.3483 0.9439 0.9439 0.4060 0.4060 0.7318 0.6446
free energy = -0.111712152752E+03 energy without entropy= -0.111693175297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6450150E-04 (-0.2441460E-04)
number of electron 54.0000048 magnetization 1.7435517
augmentation part 2.3866241 magnetization 0.1757479
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
2.4234 2.4234 2.3844 1.1989 1.1989 0.4060 0.4060 0.7123 0.7123 0.6240
free energy = -0.111712088251E+03 energy without entropy= -0.111693326893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1166708E-03 (-0.2017178E-05)
number of electron 54.0000048 magnetization 1.7435486
augmentation part 2.3865747 magnetization 0.1751542
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
2.4291 2.4291 2.4259 1.3255 1.3255 0.4060 0.4060 0.8228 0.8228 0.6247
0.6247
free energy = -0.111712204922E+03 energy without entropy= -0.111693516618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2175420E-04 (-0.2728520E-06)
number of electron 54.0000048 magnetization 1.7435419
augmentation part 2.3865601 magnetization 0.1752639
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
2.4343 2.4343 2.4910 1.4784 1.4784 0.4060 0.4060 0.9361 0.9361 0.7123
0.6199 0.6199
free energy = -0.111712226676E+03 energy without entropy= -0.111693519751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8277124E-05 (-0.1377652E-06)
number of electron 54.0000048 magnetization 1.7435419
augmentation part 2.3865601 magnetization 0.1752639
free energy = -0.111712234953E+03 energy without entropy= -0.111693530015E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3684 2 -59.1832 3 -59.4475 4 -60.0046 5 -59.2683
6 -60.0722 7 -42.6086 8 -42.5593 9 -42.5792 10 -42.2449
11 -42.3109 12 -42.2080 13 -42.1544 14 -41.5318 15 -41.4621
16 -42.3577 17 -42.3580 18 -42.3390 19 -81.0738 20 -79.6968
21 -81.0922
E-fermi : -4.5665 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 -25.9727 1.00000
2 -25.4834 1.00000
3 -24.4274 1.00000
4 -19.4488 1.00000
5 -17.4709 1.00000
6 -17.1455 1.00000
7 -15.7221 1.00000
8 -14.7564 1.00000
9 -13.3860 1.00000
10 -12.2043 1.00000
11 -11.9946 1.00000
12 -11.4576 1.00000
13 -11.3702 1.00000
14 -11.1573 1.00000
15 -10.8934 1.00000
16 -10.7295 1.00000
17 -10.4654 1.00000
18 -10.3541 1.00000
19 -9.5361 1.00000
20 -9.0631 1.00000
21 -8.1649 1.00000
22 -7.9138 1.00000
23 -7.8103 1.00000
24 -7.4745 1.00000
25 -7.2629 1.00000
26 -6.4673 1.00000
27 -5.3999 1.00000
28 -4.6672 0.87177
29 -2.1417 -0.00000
30 -0.7028 -0.00000
31 -0.5777 -0.00000
32 -0.3410 -0.00000
33 -0.2445 -0.00000
34 -0.1203 -0.00000
35 -0.0904 -0.00000
36 0.1268 -0.00000
37 0.1578 -0.00000
38 0.2093 -0.00000
39 0.2728 -0.00000
40 0.3137 -0.00000
41 0.3333 -0.00000
42 0.3663 -0.00000
43 0.4194 -0.00000
44 0.4639 -0.00000
45 0.4703 -0.00000
46 0.5237 -0.00000
47 0.5625 -0.00000
48 0.5693 -0.00000
49 0.5761 -0.00000
50 0.6094 -0.00000
51 0.6216 -0.00000
52 0.6423 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8821 1.00000
2 -25.3934 1.00000
3 -23.5283 1.00000
4 -19.4074 1.00000
5 -17.4422 1.00000
6 -17.1253 1.00000
7 -15.3967 1.00000
8 -14.6864 1.00000
9 -13.2777 1.00000
10 -12.1542 1.00000
11 -11.9261 1.00000
12 -11.4133 1.00000
13 -11.3274 1.00000
14 -11.1192 1.00000
15 -10.8778 1.00000
16 -10.4124 1.00000
17 -10.2629 1.00000
18 -10.0801 1.00000
19 -9.1048 1.00000
20 -8.8938 1.00000
21 -8.0061 1.00000
22 -7.8073 1.00000
23 -7.7191 1.00000
24 -7.4317 1.00000
25 -7.1664 1.00000
26 -4.9932 1.00508
27 -4.4641 0.12315
28 -3.1412 -0.00000
29 -2.0799 -0.00000
30 -0.6114 -0.00000
31 -0.4699 -0.00000
32 -0.2719 -0.00000
33 -0.1632 -0.00000
34 -0.0723 -0.00000
35 0.0773 -0.00000
36 0.1762 -0.00000
37 0.2212 -0.00000
38 0.2872 -0.00000
39 0.3087 -0.00000
40 0.3574 -0.00000
41 0.3956 -0.00000
42 0.4087 -0.00000
43 0.4691 -0.00000
44 0.4829 -0.00000
45 0.5106 -0.00000
46 0.5399 -0.00000
47 0.5724 -0.00000
48 0.5858 -0.00000
49 0.5999 -0.00000
50 0.6475 -0.00000
51 0.6600 -0.00000
52 0.6917 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.024 -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 -0.024 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 15.168
total augmentation occupancy for first ion, spin component: 1
9.150 -4.566 -1.673 -1.428 -1.756 0.658 0.447 0.692
-4.566 2.580 1.170 0.882 1.222 -0.418 -0.223 -0.437
-1.673 1.170 5.188 -0.480 -0.400 -1.649 0.156 0.197
-1.428 0.882 -0.480 2.571 -0.529 0.155 -0.577 0.179
-1.756 1.222 -0.400 -0.529 4.896 0.196 0.179 -1.527
0.658 -0.418 -1.649 0.155 0.196 0.552 -0.043 -0.082
0.447 -0.223 0.156 -0.577 0.179 -0.043 0.153 -0.052
0.692 -0.437 0.197 0.179 -1.527 -0.082 -0.052 0.503
total augmentation occupancy for first ion, spin component: 2
0.565 -0.359 0.015 -0.049 0.013 -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 0.155 0.150 0.060 -0.044 -0.001 -0.004
-0.049 0.256 0.150 0.550 0.152 -0.005 -0.049 -0.004
0.013 0.067 0.060 0.152 0.152 -0.004 -0.001 -0.042
-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 -0.042 -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 1070.18143 1772.87548 215.21385 220.78810 -357.00420 -315.16000
Hartree 1717.09567 2181.25898 1062.05776 116.06528 -283.51628 -229.98613
E(xc) -214.42211 -213.39326 -214.28874 0.77493 -0.03738 -0.30061
Local -3352.77135 -4495.58741 -1868.73825 -328.79068 636.37985 540.33897
n-local -85.88627 -84.02797 -95.11546 -1.67100 -3.30291 -1.39261
augment 13.08300 12.14359 16.39719 0.19401 0.74843 0.21843
Kinetic 848.61257 823.16132 880.03914 -7.32469 6.84942 6.28796
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1629010 -2.6251284 -3.4903700 0.0359507 0.1169218 0.0060118
in kB -0.4222940 -0.3504934 -0.4660160 0.0048000 0.0156108 0.0008027
external PRESSURE = -0.4129345 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.549E+02 -.735E+02 0.107E+03 0.555E+02 0.718E+02 -.128E+00 -.516E+00 0.157E+01 0.112E-03 0.413E-03 -.791E-04
-.452E+02 0.303E+02 0.847E+02 0.437E+02 -.324E+02 -.838E+02 0.140E+01 0.176E+01 -.782E+00 0.189E-06 0.531E-03 -.326E-03
-.126E+03 -.129E+03 0.103E+02 0.127E+03 0.130E+03 -.103E+02 -.698E+00 -.410E+00 -.101E+00 -.998E-04 0.464E-03 -.101E-03
0.729E+02 0.165E+03 -.850E+02 -.774E+02 -.170E+03 0.882E+02 0.445E+01 0.463E+01 -.315E+01 0.162E-03 0.598E-03 -.350E-04
-.524E+02 -.111E+03 0.103E+02 0.536E+02 0.115E+03 -.105E+02 -.122E+01 -.427E+01 0.116E+00 -.213E-03 -.440E-03 -.125E-03
0.113E+03 -.165E+03 0.201E+01 -.115E+03 0.171E+03 -.269E+01 0.279E+01 -.638E+01 0.672E+00 0.126E-03 0.420E-03 0.134E-04
-.102E+02 0.204E+02 0.727E+02 0.100E+02 -.225E+02 -.779E+02 0.196E+00 0.210E+01 0.517E+01 -.201E-04 0.141E-03 -.638E-04
-.424E+02 -.420E+02 0.440E+02 0.451E+02 0.447E+02 -.480E+02 -.270E+01 -.284E+01 0.408E+01 -.697E-04 0.638E-04 -.235E-04
-.262E+02 -.411E+02 -.509E+02 0.267E+02 0.433E+02 0.562E+02 -.472E+00 -.222E+01 -.524E+01 -.459E-05 0.567E-04 0.167E-05
-.237E+02 0.735E+02 -.245E+02 0.264E+02 -.782E+02 0.258E+02 -.269E+01 0.482E+01 -.134E+01 0.527E-05 -.143E-04 0.550E-04
0.282E+02 0.164E+01 -.707E+02 -.300E+02 0.647E+00 0.754E+02 0.188E+01 -.235E+01 -.474E+01 -.139E-04 0.102E-03 0.769E-04
0.591E+02 0.409E+02 0.279E+02 -.635E+02 -.421E+02 -.312E+02 0.446E+01 0.114E+01 0.326E+01 -.498E-04 0.497E-04 -.195E-04
-.594E+02 0.845E+01 0.128E+01 0.642E+02 -.993E+01 -.129E+01 -.485E+01 0.150E+01 0.186E-01 -.104E-03 -.366E-04 -.382E-04
0.550E+01 -.377E+02 0.532E+02 -.613E+01 0.402E+02 -.578E+02 0.634E+00 -.252E+01 0.461E+01 -.295E-04 -.610E-04 -.182E-04
0.439E+01 -.466E+02 -.453E+02 -.491E+01 0.500E+02 0.495E+02 0.533E+00 -.337E+01 -.416E+01 -.123E-04 -.104E-03 -.114E-03
0.778E+02 -.162E+02 0.685E+01 -.835E+02 0.158E+02 -.744E+01 0.569E+01 0.259E+00 0.570E+00 0.280E-04 0.412E-04 0.336E-05
0.418E+01 -.562E+02 -.553E+02 -.305E+01 0.592E+02 0.600E+02 -.110E+01 -.305E+01 -.459E+01 0.443E-04 0.213E-04 -.108E-04
-.191E+01 -.533E+02 0.526E+02 0.403E+01 0.560E+02 -.571E+02 -.214E+01 -.262E+01 0.450E+01 0.639E-04 0.453E-04 -.132E-04
-.168E+03 0.132E+03 0.613E+02 0.194E+03 -.143E+03 -.813E+02 -.266E+02 0.107E+02 0.200E+02 0.117E-03 0.449E-03 -.159E-04
0.131E+03 0.162E+03 -.141E+02 -.154E+03 -.197E+03 0.172E+02 0.231E+02 0.351E+02 -.312E+01 0.237E-03 -.408E-04 -.259E-03
0.146E+03 0.568E+02 -.242E+02 -.164E+03 -.856E+02 0.253E+02 0.178E+02 0.288E+02 -.112E+01 -.156E-03 0.750E-03 0.165E-05
-----------------------------------------------------------------------------------------------
-.202E+02 -.604E+02 -.163E+02 0.284E-13 -.711E-13 0.249E-13 0.203E+02 0.603E+02 0.163E+02 0.123E-03 0.345E-02 -.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.79293 10.15899 10.67144 0.060802 0.150011 -0.037307
6.79463 10.98559 9.31711 -0.108176 -0.281180 0.129596
7.51433 12.08545 9.56245 0.116262 0.299843 -0.085752
4.99296 7.66336 11.29478 -0.046278 -0.053712 0.048781
24.52211 10.17777 9.70137 -0.033619 -0.108968 -0.078935
3.66842 11.85780 10.47994 -0.014864 0.069544 -0.010361
6.75277 10.57639 8.30026 -0.016731 0.002609 -0.041716
8.04074 12.63542 8.77150 -0.007774 -0.127840 0.059290
7.59899 12.50994 10.56794 -0.022296 -0.016448 0.003889
5.51851 6.73137 11.55139 -0.007307 0.051829 -0.072311
4.63403 8.13773 12.22313 -0.020662 -0.057334 -0.003985
4.12364 7.44089 10.65493 0.053391 -0.021090 0.037013
25.59489 9.84826 9.69863 -0.023811 0.022979 0.012307
24.39407 10.71450 8.73255 0.003058 -0.012738 0.018784
24.41858 10.87971 10.55580 0.008168 0.028330 0.048933
2.57798 11.80148 10.36992 -0.025972 -0.070076 -0.024987
3.89425 12.44885 11.38168 0.030841 0.005140 0.020339
4.09434 12.36544 9.59986 -0.022019 0.056499 0.004534
5.90476 8.52216 10.59324 0.044211 -0.045087 -0.026817
23.76384 9.04978 9.80371 0.047407 0.063734 -0.006363
4.17674 10.52522 10.58935 -0.014633 0.043955 0.005069
-----------------------------------------------------------------------------------
total drift: 0.013092 -0.008543 0.013139
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7122349530 eV
energy without entropy= -111.6935300152 energy(sigma->0) = -111.70599997
d Force = 0.1431783E-02[-0.341E-04, 0.290E-02] d Energy = 0.1613784E-02-0.182E-03
d Force = 0.1773101E+01[ 0.180E+01, 0.174E+01] d Ewald = 0.1773135E+01-0.340E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1445939E-02 (-0.1180956E+00)
number of electron 54.0000041 magnetization 1.7430016
augmentation part 2.3892611 magnetization 0.1815516
free energy = -0.111713672615E+03 energy without entropy= -0.111694087292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1434928E-02 (-0.2413543E-02)
number of electron 54.0000041 magnetization 1.7432450
augmentation part 2.3871254 magnetization 0.1713676
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7654
0.7654
free energy = -0.111715107543E+03 energy without entropy= -0.111697203141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9302025E-05 (-0.9443021E-04)
number of electron 54.0000041 magnetization 1.7442041
augmentation part 2.3873446 magnetization 0.1684268
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
0.8360 1.4625
free energy = -0.111715098241E+03 energy without entropy= -0.111697062929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2153211E-03 (-0.9261238E-04)
number of electron 54.0000041 magnetization 1.7438207
augmentation part 2.3935468 magnetization 0.2387729
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7834
1.5171 0.7408 0.0922
free energy = -0.111715313562E+03 energy without entropy= -0.111689355555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.9524132E-03 (-0.1792440E-04)
number of electron 54.0000041 magnetization 1.7428898
augmentation part 2.3920302 magnetization 0.2205361
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9416
2.1404 0.8107 0.4076 0.4076
free energy = -0.111714361149E+03 energy without entropy= -0.111690410056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5626649E-04 (-0.3950764E-04)
number of electron 54.0000041 magnetization 1.7430289
augmentation part 2.3872532 magnetization 0.1647486
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
2.0730 1.3800 0.7592 0.3884 0.3884
free energy = -0.111714304882E+03 energy without entropy= -0.111696856237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9059522E-03 (-0.9888099E-05)
number of electron 54.0000041 magnetization 1.7427783
augmentation part 2.3884154 magnetization 0.1797426
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
2.0571 2.0571 0.8995 0.6608 0.3774 0.3774
free energy = -0.111715210835E+03 energy without entropy= -0.111695884463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 8) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1206683E-05 (-0.6402169E-05)
number of electron 54.0000041 magnetization 1.7427783
augmentation part 2.3884154 magnetization 0.1797426
free energy = -0.111715209628E+03 energy without entropy= -0.111696736798E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3654 2 -59.1878 3 -59.4580 4 -59.9946 5 -59.2675
6 -60.0713 7 -42.5953 8 -42.5953 9 -42.5977 10 -42.2628
11 -42.3368 12 -42.2380 13 -42.1548 14 -41.5135 15 -41.4524
16 -42.3692 17 -42.3542 18 -42.3488 19 -81.0633 20 -79.6923
21 -81.1007
E-fermi : -4.5633 XC(G=0): -0.2755 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9766 1.00000
2 -25.4859 1.00000
3 -24.4407 1.00000
4 -19.4247 1.00000
5 -17.4871 1.00000
6 -17.1583 1.00000
7 -15.7119 1.00000
8 -14.7812 1.00000
9 -13.3878 1.00000
10 -12.2091 1.00000
11 -11.9990 1.00000
12 -11.4661 1.00000
13 -11.3772 1.00000
14 -11.1686 1.00000
15 -10.9071 1.00000
16 -10.7280 1.00000
17 -10.4459 1.00000
18 -10.3511 1.00000
19 -9.5384 1.00000
20 -9.0856 1.00000
21 -8.1714 1.00000
22 -7.9135 1.00000
23 -7.8195 1.00000
24 -7.4581 1.00000
25 -7.2644 1.00000
26 -6.4551 1.00000
27 -5.3926 1.00000
28 -4.6641 0.87239
29 -2.1785 -0.00000
30 -0.7094 -0.00000
31 -0.5786 -0.00000
32 -0.3479 -0.00000
33 -0.2496 -0.00000
34 -0.1235 -0.00000
35 -0.0923 -0.00000
36 0.1321 -0.00000
37 0.1665 -0.00000
38 0.2131 -0.00000
39 0.2651 -0.00000
40 0.2985 -0.00000
41 0.3277 -0.00000
42 0.3699 -0.00000
43 0.4222 -0.00000
44 0.4502 -0.00000
45 0.4675 -0.00000
46 0.5164 -0.00000
47 0.5458 -0.00000
48 0.5606 -0.00000
49 0.5852 -0.00000
50 0.6179 -0.00000
51 0.6294 -0.00000
52 0.6526 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8860 1.00000
2 -25.3965 1.00000
3 -23.5457 1.00000
4 -19.3836 1.00000
5 -17.4584 1.00000
6 -17.1382 1.00000
7 -15.3863 1.00000
8 -14.7109 1.00000
9 -13.2805 1.00000
10 -12.1592 1.00000
11 -11.9312 1.00000
12 -11.4208 1.00000
13 -11.3357 1.00000
14 -11.1308 1.00000
15 -10.8917 1.00000
16 -10.3933 1.00000
17 -10.2591 1.00000
18 -10.0769 1.00000
19 -9.1078 1.00000
20 -8.9164 1.00000
21 -8.0074 1.00000
22 -7.8099 1.00000
23 -7.7294 1.00000
24 -7.4174 1.00000
25 -7.1676 1.00000
26 -4.9877 1.00528
27 -4.4605 0.12233
28 -3.1382 -0.00000
29 -2.1155 -0.00000
30 -0.6156 -0.00000
31 -0.4668 -0.00000
32 -0.2635 -0.00000
33 -0.1554 -0.00000
34 -0.0595 -0.00000
35 0.0787 -0.00000
36 0.1717 -0.00000
37 0.2203 -0.00000
38 0.2906 -0.00000
39 0.3195 -0.00000
40 0.3570 -0.00000
41 0.4032 -0.00000
42 0.4192 -0.00000
43 0.4752 -0.00000
44 0.5114 -0.00000
45 0.5209 -0.00000
46 0.5576 -0.00000
47 0.5882 -0.00000
48 0.6003 -0.00000
49 0.6165 -0.00000
50 0.6517 -0.00000
51 0.6650 -0.00000
52 0.7003 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.736 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 8.168 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 8.168 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
19.677 27.461 -0.009 -0.009 -0.008 -0.017 -0.016 -0.015
27.461 38.329 -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 -0.005
-0.008 -0.011 -0.002 -0.002 4.355 -0.004 -0.005 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 -0.005 -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
9.198 -4.592 -1.650 -1.454 -1.761 0.651 0.457 0.695
-4.592 2.592 1.156 0.897 1.226 -0.414 -0.228 -0.439
-1.650 1.156 5.194 -0.479 -0.396 -1.651 0.154 0.195
-1.454 0.897 -0.479 2.587 -0.544 0.154 -0.582 0.184
-1.761 1.226 -0.396 -0.544 4.935 0.195 0.184 -1.541
0.651 -0.414 -1.651 0.154 0.195 0.552 -0.043 -0.081
0.457 -0.228 0.154 -0.582 0.184 -0.043 0.155 -0.054
0.695 -0.439 0.195 0.184 -1.541 -0.081 -0.054 0.508
total augmentation occupancy for first ion, spin component: 2
0.566 -0.359 0.015 -0.049 0.014 -0.012 -0.019 -0.010
-0.359 0.294 0.064 0.255 0.066 -0.001 -0.008 -0.003
0.015 0.064 0.154 0.148 0.059 -0.044 -0.001 -0.004
-0.049 0.255 0.148 0.551 0.152 -0.004 -0.049 -0.004
0.014 0.066 0.059 0.152 0.152 -0.004 -0.001 -0.043
-0.012 -0.001 -0.044 -0.004 -0.004 0.015 -0.003 -0.000
-0.019 -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 1071.10254 1773.83643 213.98242 219.84361 -356.47526 -316.99354
Hartree 1717.46930 2182.37612 1061.13887 115.63843 -282.80533 -230.52348
E(xc) -214.45842 -213.42800 -214.32714 0.77272 -0.03804 -0.30020
Local -3353.99130 -4497.73008 -1866.59031 -327.64838 635.14395 542.31616
n-local -85.90677 -84.08919 -95.18511 -1.67676 -3.30002 -1.48288
augment 13.09492 12.14925 16.40978 0.20154 0.73150 0.25323
Kinetic 848.76132 823.19892 880.36376 -7.26485 6.72343 6.68809
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9842668 -2.7424023 -3.2635786 -0.1336958 -0.0197693 -0.0426086
in kB -0.3984437 -0.3661512 -0.4357360 -0.0178504 -0.0026395 -0.0056889
external PRESSURE = -0.4001103 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.742E+02 0.107E+03 0.555E+02 0.726E+02 -.138E+00 -.601E+00 0.168E+01 -.162E-02 -.371E-02 -.675E-02
-.456E+02 0.291E+02 0.839E+02 0.442E+02 -.309E+02 -.830E+02 0.152E+01 0.183E+01 -.885E+00 0.623E-02 0.560E-02 -.120E-01
-.126E+03 -.128E+03 0.113E+02 0.127E+03 0.128E+03 -.113E+02 -.806E+00 -.532E+00 -.782E-01 0.409E-02 0.449E-02 -.667E-02
0.722E+02 0.166E+03 -.847E+02 -.766E+02 -.170E+03 0.879E+02 0.444E+01 0.467E+01 -.317E+01 -.270E-02 -.778E-02 0.254E-03
-.524E+02 -.111E+03 0.103E+02 0.536E+02 0.116E+03 -.105E+02 -.120E+01 -.425E+01 0.168E+00 -.960E-02 -.187E-01 -.611E-02
0.113E+03 -.165E+03 0.221E+01 -.116E+03 0.171E+03 -.288E+01 0.280E+01 -.638E+01 0.701E+00 -.756E-02 0.509E-02 -.270E-02
-.105E+02 0.206E+02 0.725E+02 0.103E+02 -.227E+02 -.777E+02 0.165E+00 0.212E+01 0.514E+01 0.770E-03 0.471E-03 -.168E-02
-.426E+02 -.415E+02 0.442E+02 0.454E+02 0.442E+02 -.483E+02 -.275E+01 -.281E+01 0.412E+01 0.656E-03 0.631E-03 -.775E-03
-.260E+02 -.414E+02 -.508E+02 0.264E+02 0.436E+02 0.561E+02 -.440E+00 -.225E+01 -.527E+01 0.134E-02 0.171E-02 -.806E-03
-.242E+02 0.736E+02 -.242E+02 0.270E+02 -.784E+02 0.255E+02 -.275E+01 0.483E+01 -.132E+01 0.291E-03 -.232E-02 0.427E-03
0.281E+02 0.178E+01 -.709E+02 -.300E+02 0.548E+00 0.758E+02 0.188E+01 -.236E+01 -.479E+01 -.152E-02 -.135E-02 0.160E-02
0.592E+02 0.411E+02 0.280E+02 -.637E+02 -.423E+02 -.313E+02 0.451E+01 0.116E+01 0.328E+01 -.184E-02 -.150E-02 -.804E-03
-.594E+02 0.833E+01 0.124E+01 0.643E+02 -.980E+01 -.124E+01 -.485E+01 0.149E+01 0.154E-01 -.430E-02 -.947E-03 0.124E-03
0.545E+01 -.377E+02 0.532E+02 -.608E+01 0.403E+02 -.578E+02 0.628E+00 -.252E+01 0.462E+01 -.988E-03 -.326E-02 0.264E-02
0.437E+01 -.465E+02 -.452E+02 -.488E+01 0.498E+02 0.494E+02 0.526E+00 -.335E+01 -.413E+01 -.317E-03 -.346E-02 -.272E-02
0.778E+02 -.162E+02 0.695E+01 -.836E+02 0.158E+02 -.755E+01 0.571E+01 0.255E+00 0.579E+00 -.185E-02 0.415E-03 -.371E-03
0.432E+01 -.562E+02 -.553E+02 -.320E+01 0.593E+02 0.599E+02 -.108E+01 -.305E+01 -.458E+01 -.146E-02 0.160E-02 0.326E-03
-.192E+01 -.533E+02 0.527E+02 0.406E+01 0.560E+02 -.572E+02 -.214E+01 -.263E+01 0.451E+01 -.930E-03 0.121E-02 -.120E-02
-.166E+03 0.132E+03 0.617E+02 0.193E+03 -.142E+03 -.819E+02 -.264E+02 0.105E+02 0.202E+02 0.402E-02 -.188E-01 -.896E-02
0.131E+03 0.163E+03 -.141E+02 -.154E+03 -.198E+03 0.172E+02 0.231E+02 0.352E+02 -.314E+01 0.219E-02 0.488E-02 -.670E-03
0.146E+03 0.567E+02 -.250E+02 -.164E+03 -.855E+02 0.263E+02 0.177E+02 0.289E+02 -.122E+01 -.204E-01 -.289E-02 -.985E-02
-----------------------------------------------------------------------------------------------
-.204E+02 -.602E+02 -.163E+02 0.284E-13 0.568E-13 0.639E-13 0.205E+02 0.603E+02 0.164E+02 -.355E-01 -.387E-01 -.567E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78895 10.16366 10.67389 0.068198 0.081128 0.030618
6.79221 10.98311 9.32431 0.118331 0.001927 0.037205
7.51985 12.08717 9.56031 -0.125601 -0.038692 -0.089634
4.99372 7.66068 11.29271 0.044292 0.009343 0.011835
24.52134 10.17646 9.70028 -0.008366 -0.030211 -0.044785
3.66461 11.86061 10.48113 -0.002156 0.100871 0.028926
6.75583 10.56737 8.30846 -0.021804 0.010138 -0.006753
8.04942 12.62655 8.76765 0.021999 -0.096011 0.009475
7.59892 12.51540 10.56258 0.000279 0.026151 0.050599
5.52499 6.73313 11.54386 0.022358 -0.009319 -0.051617
4.63755 8.13103 12.22028 -0.056915 -0.024050 0.083557
4.12668 7.43644 10.65658 -0.033969 -0.042895 -0.027859
25.59496 9.84929 9.69849 -0.019675 0.016793 0.020707
24.39463 10.71395 8.73219 -0.003881 0.002082 0.007833
24.41835 10.87923 10.55705 0.015358 -0.008008 0.007287
2.57570 11.80467 10.37002 -0.074101 -0.084693 -0.028161
3.88763 12.45308 11.38304 0.035288 0.005792 0.010104
4.08931 12.36752 9.60147 0.000511 0.074835 -0.020235
5.89910 8.52665 10.59079 0.053067 -0.036217 -0.030435
23.76497 9.04968 9.80267 0.017687 0.013107 0.004337
4.17478 10.53040 10.59321 -0.050902 0.027930 -0.003004
-----------------------------------------------------------------------------------
total drift: 0.011245 -0.014791 0.013060
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7152096279 eV
energy without entropy= -111.6967367975 energy(sigma->0) = -111.70905202
d Force = 0.3101538E-02[ 0.638E-03, 0.557E-02] d Energy = 0.2974675E-02 0.127E-03
d Force =-0.6505945E+00[-0.630E+00,-0.671E+00] d Ewald =-0.6505762E+00-0.183E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002975 1 .order -0.003102 -0.005566 -0.000638
(g-gl).g = 0.175E-01 g.g = 0.167E-01 gl.gl = 0.176E-01
g(Force) = 0.167E-01 g(Stress)= 0.000E+00 ortho = 0.957E-04
gamma = 0.99877
trial = 0.33116
opt step = 0.38333 (harmonic = 0.37400) maximal distance =0.01004670
next E = -111.715259 (d E = -0.00302)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3052427E-04 (-0.2924230E-02)
number of electron 54.0000040 magnetization 1.7427767
augmentation part 2.3884775 magnetization 0.1756268
free energy = -0.111715241359E+03 energy without entropy= -0.111696411185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5648194E-04 (-0.7249245E-04)
number of electron 54.0000040 magnetization 1.7427214
augmentation part 2.3883582 magnetization 0.1764778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2636
0.2636
free energy = -0.111715297841E+03 energy without entropy= -0.111696384072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.6530101E-05 (-0.5194395E-05)
number of electron 54.0000040 magnetization 1.7427214
augmentation part 2.3883582 magnetization 0.1764778
free energy = -0.111715291311E+03 energy without entropy= -0.111696592804E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3646 2 -59.1872 3 -59.4592 4 -59.9930 5 -59.2686
6 -60.0722 7 -42.5904 8 -42.6022 9 -42.5999 10 -42.2672
11 -42.3396 12 -42.2433 13 -42.1546 14 -41.5195 15 -41.4446
16 -42.3733 17 -42.3549 18 -42.3503 19 -81.0608 20 -79.6924
21 -81.1019
E-fermi : -4.5628 XC(G=0): -0.2781 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9772 1.00000
2 -25.4860 1.00000
3 -24.4440 1.00000
4 -19.4198 1.00000
5 -17.4899 1.00000
6 -17.1605 1.00000
7 -15.7112 1.00000
8 -14.7851 1.00000
9 -13.3879 1.00000
10 -12.2097 1.00000
11 -11.9995 1.00000
12 -11.4675 1.00000
13 -11.3782 1.00000
14 -11.1705 1.00000
15 -10.9094 1.00000
16 -10.7282 1.00000
17 -10.4421 1.00000
18 -10.3520 1.00000
19 -9.5397 1.00000
20 -9.0891 1.00000
21 -8.1722 1.00000
22 -7.9131 1.00000
23 -7.8208 1.00000
24 -7.4550 1.00000
25 -7.2644 1.00000
26 -6.4541 1.00000
27 -5.3924 1.00000
28 -4.6632 0.87134
29 -2.1842 -0.00000
30 -0.7098 -0.00000
31 -0.5783 -0.00000
32 -0.3479 -0.00000
33 -0.2485 -0.00000
34 -0.1229 -0.00000
35 -0.0932 -0.00000
36 0.1293 -0.00000
37 0.1620 -0.00000
38 0.2092 -0.00000
39 0.2614 -0.00000
40 0.2958 -0.00000
41 0.3245 -0.00000
42 0.3649 -0.00000
43 0.4222 -0.00000
44 0.4497 -0.00000
45 0.4632 -0.00000
46 0.5116 -0.00000
47 0.5391 -0.00000
48 0.5542 -0.00000
49 0.5769 -0.00000
50 0.6126 -0.00000
51 0.6246 -0.00000
52 0.6495 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8864 1.00000
2 -25.3967 1.00000
3 -23.5493 1.00000
4 -19.3787 1.00000
5 -17.4612 1.00000
6 -17.1404 1.00000
7 -15.3853 1.00000
8 -14.7147 1.00000
9 -13.2807 1.00000
10 -12.1598 1.00000
11 -11.9317 1.00000
12 -11.4220 1.00000
13 -11.3370 1.00000
14 -11.1327 1.00000
15 -10.8941 1.00000
16 -10.3896 1.00000
17 -10.2592 1.00000
18 -10.0771 1.00000
19 -9.1089 1.00000
20 -8.9198 1.00000
21 -8.0072 1.00000
22 -7.8100 1.00000
23 -7.7308 1.00000
24 -7.4146 1.00000
25 -7.1675 1.00000
26 -4.9875 1.00525
27 -4.4604 0.12340
28 -3.1373 -0.00000
29 -2.1210 -0.00000
30 -0.6173 -0.00000
31 -0.4680 -0.00000
32 -0.2660 -0.00000
33 -0.1594 -0.00000
34 -0.0639 -0.00000
35 0.0779 -0.00000
36 0.1737 -0.00000
37 0.2170 -0.00000
38 0.2916 -0.00000
39 0.3210 -0.00000
40 0.3577 -0.00000
41 0.4016 -0.00000
42 0.4211 -0.00000
43 0.4754 -0.00000
44 0.5043 -0.00000
45 0.5161 -0.00000
46 0.5583 -0.00000
47 0.5901 -0.00000
48 0.6016 -0.00000
49 0.6182 -0.00000
50 0.6549 -0.00000
51 0.6656 -0.00000
52 0.7004 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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
19.677 27.461 -0.009 -0.009 -0.008 -0.016 -0.016 -0.015
27.461 38.329 -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
9.206 -4.596 -1.647 -1.458 -1.762 0.650 0.459 0.696
-4.596 2.594 1.154 0.899 1.226 -0.413 -0.229 -0.440
-1.647 1.154 5.194 -0.479 -0.396 -1.651 0.154 0.195
-1.458 0.899 -0.479 2.591 -0.546 0.154 -0.583 0.185
-1.762 1.226 -0.396 -0.546 4.941 0.195 0.185 -1.543
0.650 -0.413 -1.651 0.154 0.195 0.552 -0.043 -0.081
0.459 -0.229 0.154 -0.583 0.185 -0.043 0.155 -0.054
0.696 -0.440 0.195 0.185 -1.543 -0.081 -0.054 0.509
total augmentation occupancy for first ion, spin component: 2
0.566 -0.360 0.015 -0.049 0.014 -0.012 -0.019 -0.010
-0.360 0.294 0.064 0.256 0.066 -0.001 -0.008 -0.003
0.015 0.064 0.154 0.149 0.059 -0.044 -0.001 -0.004
-0.049 0.256 0.149 0.553 0.151 -0.005 -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 -0.005 -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 1071.24695 1773.98395 213.78921 219.68884 -356.38840 -317.28114
Hartree 1717.58326 2182.53043 1060.89971 115.55012 -282.57991 -230.73032
E(xc) -214.46338 -213.43268 -214.33290 0.77209 -0.03660 -0.30200
Local -3354.26732 -4498.07250 -1866.08078 -327.40049 634.69815 542.95664
n-local -85.92872 -84.10942 -95.19109 -1.66291 -3.33365 -1.44419
augment 13.10140 12.15545 16.40710 0.19801 0.74381 0.23433
Kinetic 848.82528 823.24893 880.35693 -7.29480 6.85049 6.53910
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9583758 -2.7517060 -3.2076905 -0.1491382 -0.0461171 -0.0275660
in kB -0.3949869 -0.3673934 -0.4282741 -0.0199121 -0.0061573 -0.0036805
external PRESSURE = -0.3968848 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.744E+02 0.107E+03 0.555E+02 0.727E+02 -.140E+00 -.599E+00 0.172E+01 -.175E-02 -.189E-02 -.250E-02
-.457E+02 0.288E+02 0.838E+02 0.443E+02 -.307E+02 -.828E+02 0.154E+01 0.184E+01 -.897E+00 0.701E-02 0.145E-01 -.152E-01
-.126E+03 -.128E+03 0.115E+02 0.127E+03 0.128E+03 -.115E+02 -.823E+00 -.547E+00 -.756E-01 -.113E-01 -.500E-02 -.668E-02
0.721E+02 0.166E+03 -.847E+02 -.765E+02 -.171E+03 0.879E+02 0.444E+01 0.468E+01 -.317E+01 -.232E-02 0.470E-02 0.287E-02
-.525E+02 -.111E+03 0.103E+02 0.537E+02 0.116E+03 -.105E+02 -.119E+01 -.425E+01 0.170E+00 -.418E-02 -.433E-02 -.160E-01
0.113E+03 -.165E+03 0.224E+01 -.116E+03 0.171E+03 -.291E+01 0.280E+01 -.638E+01 0.707E+00 0.739E-02 -.536E-02 -.319E-02
-.106E+02 0.207E+02 0.725E+02 0.104E+02 -.228E+02 -.776E+02 0.160E+00 0.212E+01 0.514E+01 0.281E-03 0.331E-02 -.120E-02
-.427E+02 -.414E+02 0.443E+02 0.455E+02 0.441E+02 -.484E+02 -.275E+01 -.281E+01 0.413E+01 -.212E-02 0.138E-02 -.415E-03
-.259E+02 -.414E+02 -.508E+02 0.264E+02 0.437E+02 0.561E+02 -.435E+00 -.225E+01 -.527E+01 -.386E-03 -.508E-03 0.532E-03
-.243E+02 0.736E+02 -.242E+02 0.271E+02 -.784E+02 0.255E+02 -.275E+01 0.484E+01 -.132E+01 -.168E-03 -.193E-02 0.223E-02
0.281E+02 0.180E+01 -.709E+02 -.300E+02 0.533E+00 0.758E+02 0.188E+01 -.236E+01 -.480E+01 -.156E-02 0.119E-02 0.152E-02
0.592E+02 0.412E+02 0.280E+02 -.638E+02 -.424E+02 -.313E+02 0.452E+01 0.117E+01 0.328E+01 -.256E-02 0.805E-03 -.691E-03
-.594E+02 0.831E+01 0.123E+01 0.643E+02 -.979E+01 -.123E+01 -.485E+01 0.149E+01 0.132E-01 -.131E-02 -.561E-04 0.488E-03
0.544E+01 -.377E+02 0.532E+02 -.607E+01 0.403E+02 -.578E+02 0.627E+00 -.253E+01 0.462E+01 -.161E-02 -.824E-03 -.166E-03
0.436E+01 -.465E+02 -.452E+02 -.487E+01 0.498E+02 0.494E+02 0.525E+00 -.334E+01 -.413E+01 0.115E-02 -.137E-02 -.227E-02
0.779E+02 -.162E+02 0.696E+01 -.836E+02 0.158E+02 -.757E+01 0.571E+01 0.254E+00 0.581E+00 -.120E-02 -.177E-02 -.827E-03
0.434E+01 -.562E+02 -.553E+02 -.323E+01 0.593E+02 0.599E+02 -.108E+01 -.305E+01 -.458E+01 0.216E-02 -.472E-03 0.581E-03
-.193E+01 -.533E+02 0.527E+02 0.407E+01 0.561E+02 -.573E+02 -.214E+01 -.263E+01 0.452E+01 0.211E-02 -.699E-03 -.164E-02
-.166E+03 0.132E+03 0.618E+02 0.193E+03 -.142E+03 -.820E+02 -.264E+02 0.105E+02 0.202E+02 0.274E-01 -.260E-01 0.986E-02
0.131E+03 0.163E+03 -.141E+02 -.154E+03 -.198E+03 0.172E+02 0.231E+02 0.353E+02 -.315E+01 -.708E-02 -.713E-03 -.191E-03
0.146E+03 0.567E+02 -.252E+02 -.164E+03 -.855E+02 0.264E+02 0.177E+02 0.289E+02 -.123E+01 -.316E-02 -.287E-01 -.228E-01
-----------------------------------------------------------------------------------------------
-.205E+02 -.602E+02 -.164E+02 -.284E-13 0.000E+00 0.355E-14 0.205E+02 0.603E+02 0.164E+02 0.670E-02 -.537E-01 -.557E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78832 10.16440 10.67428 0.063922 0.076646 0.038097
6.79183 10.98272 9.32544 0.153824 0.043632 0.024008
7.52072 12.08744 9.55998 -0.160440 -0.087742 -0.088700
4.99385 7.66025 11.29239 0.059830 0.018330 0.005865
24.52122 10.17625 9.70011 -0.000366 -0.020974 -0.016006
3.66401 11.86105 10.48132 -0.000363 0.105591 0.034900
6.75631 10.56595 8.30975 -0.022830 0.009861 -0.002037
8.05078 12.62515 8.76704 0.026878 -0.091920 0.002088
7.59891 12.51626 10.56174 0.004160 0.032461 0.057499
5.52601 6.73341 11.54267 0.026515 -0.018481 -0.048783
4.63810 8.12998 12.21984 -0.062450 -0.019814 0.096941
4.12716 7.43574 10.65684 -0.047072 -0.046777 -0.037885
25.59498 9.84945 9.69847 -0.019727 0.016173 0.014686
24.39472 10.71387 8.73213 -0.003819 -0.000367 0.003033
24.41831 10.87916 10.55725 0.013451 -0.010361 -0.004310
2.57534 11.80517 10.37004 -0.081141 -0.087456 -0.028600
3.88659 12.45374 11.38326 0.035742 0.005492 0.008338
4.08852 12.36785 9.60172 0.003758 0.077331 -0.024052
5.89821 8.52736 10.59040 0.055075 -0.033947 -0.030393
23.76515 9.04967 9.80251 0.012172 0.007386 -0.001468
4.17447 10.53122 10.59382 -0.057119 0.024937 -0.003220
-----------------------------------------------------------------------------------
total drift: 0.009568 -0.003484 0.013312
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7152913107 eV
energy without entropy= -111.6965928043 energy(sigma->0) = -111.70905848
d Force = 0.4675668E-04[-0.693E-05, 0.100E-03] d Energy = 0.8168279E-04-0.349E-04
d Force =-0.9870158E-01[-0.982E-01,-0.992E-01] d Ewald =-0.9870151E-01-0.733E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1672365E-02 (-0.3351453E-01)
number of electron 54.0000033 magnetization 1.7430105
augmentation part 2.3884722 magnetization 0.1706142
free energy = -0.111716970206E+03 energy without entropy= -0.111698859318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4140846E-03 (-0.6324484E-03)
number of electron 54.0000033 magnetization 1.7427416
augmentation part 2.3885725 magnetization 0.1785573
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7287
0.7287
free energy = -0.111717384290E+03 energy without entropy= -0.111698051517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3902562E-04 (-0.3658991E-04)
number of electron 54.0000033 magnetization 1.7427476
augmentation part 2.3881232 magnetization 0.1737204
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
1.6380 0.5676
free energy = -0.111717345265E+03 energy without entropy= -0.111699013256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4979103E-04 (-0.2074483E-04)
number of electron 54.0000033 magnetization 1.7433957
augmentation part 2.3875099 magnetization 0.1599509
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9818
1.7191 0.6131 0.6131
free energy = -0.111717395056E+03 energy without entropy= -0.111700459318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5336641E-04 (-0.1858812E-04)
number of electron 54.0000033 magnetization 1.7430195
augmentation part 2.3903706 magnetization 0.1940793
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0067
2.4003 0.8487 0.3890 0.3890
free energy = -0.111717341689E+03 energy without entropy= -0.111696184735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1650834E-04 (-0.1122163E-04)
number of electron 54.0000033 magnetization 1.7429120
augmentation part 2.3889349 magnetization 0.1797267
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9115
2.2900 0.7371 0.7371 0.3967 0.3967
free energy = -0.111717325181E+03 energy without entropy= -0.111698048084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8709118E-04 (-0.5960862E-05)
number of electron 54.0000033 magnetization 1.7429227
augmentation part 2.3883337 magnetization 0.1731878
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7622
2.2845 0.7542 0.6684 0.3955 0.3955 0.0747
free energy = -0.111717412272E+03 energy without entropy= -0.111698928001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1415983E-04 (-0.2884948E-06)
number of electron 54.0000033 magnetization 1.7429381
augmentation part 2.3883942 magnetization 0.1739129
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7739
2.2862 0.6539 0.6539 0.6308 0.3871 0.3871 0.4182
free energy = -0.111717426432E+03 energy without entropy= -0.111698851429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2202244E-04 (-0.1543282E-06)
number of electron 54.0000033 magnetization 1.7429060
augmentation part 2.3884085 magnetization 0.1741444
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
2.3090 1.6139 1.6139 0.8468 0.8468 0.3896 0.3896 0.6065
free energy = -0.111717404410E+03 energy without entropy= -0.111698791613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3120489E-04 (-0.1131626E-05)
number of electron 54.0000033 magnetization 1.7428986
augmentation part 2.3883738 magnetization 0.1735811
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
2.3800 2.0926 2.0926 0.9984 0.9984 0.3899 0.3899 0.7043 0.6279
free energy = -0.111717435615E+03 energy without entropy= -0.111698896617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4825639E-05 (-0.5717232E-05)
number of electron 54.0000033 magnetization 1.7428986
augmentation part 2.3883738 magnetization 0.1735811
free energy = -0.111717440440E+03 energy without entropy= -0.111698720010E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1870 3 -59.4607 4 -59.9837 5 -59.2722
6 -60.0703 7 -42.5807 8 -42.6115 9 -42.5793 10 -42.2691
11 -42.3374 12 -42.2350 13 -42.1627 14 -41.5273 15 -41.4300
16 -42.3619 17 -42.3627 18 -42.3515 19 -81.0515 20 -79.6993
21 -81.0988
E-fermi : -4.5654 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 -25.9663 1.00000
2 -25.4760 1.00000
3 -24.4633 1.00000
4 -19.4311 1.00000
5 -17.4860 1.00000
6 -17.1544 1.00000
7 -15.7116 1.00000
8 -14.7823 1.00000
9 -13.3807 1.00000
10 -12.2035 1.00000
11 -12.0004 1.00000
12 -11.4660 1.00000
13 -11.3751 1.00000
14 -11.1667 1.00000
15 -10.9046 1.00000
16 -10.7355 1.00000
17 -10.4400 1.00000
18 -10.3559 1.00000
19 -9.5495 1.00000
20 -9.0867 1.00000
21 -8.1663 1.00000
22 -7.9075 1.00000
23 -7.8246 1.00000
24 -7.4584 1.00000
25 -7.2566 1.00000
26 -6.4555 1.00000
27 -5.3948 1.00000
28 -4.6658 0.87128
29 -2.1812 -0.00000
30 -0.7055 -0.00000
31 -0.5687 -0.00000
32 -0.3435 -0.00000
33 -0.2349 -0.00000
34 -0.1138 -0.00000
35 -0.0851 -0.00000
36 0.1330 -0.00000
37 0.1656 -0.00000
38 0.2175 -0.00000
39 0.2665 -0.00000
40 0.3050 -0.00000
41 0.3342 -0.00000
42 0.3797 -0.00000
43 0.4331 -0.00000
44 0.4642 -0.00000
45 0.4839 -0.00000
46 0.5200 -0.00000
47 0.5588 -0.00000
48 0.5635 -0.00000
49 0.5853 -0.00000
50 0.6172 -0.00000
51 0.6264 -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 -25.8753 1.00000
2 -25.3867 1.00000
3 -23.5692 1.00000
4 -19.3900 1.00000
5 -17.4572 1.00000
6 -17.1343 1.00000
7 -15.3848 1.00000
8 -14.7116 1.00000
9 -13.2734 1.00000
10 -12.1536 1.00000
11 -11.9329 1.00000
12 -11.4214 1.00000
13 -11.3335 1.00000
14 -11.1289 1.00000
15 -10.8893 1.00000
16 -10.3867 1.00000
17 -10.2612 1.00000
18 -10.0826 1.00000
19 -9.1182 1.00000
20 -8.9169 1.00000
21 -8.0001 1.00000
22 -7.8046 1.00000
23 -7.7366 1.00000
24 -7.4170 1.00000
25 -7.1598 1.00000
26 -4.9903 1.00524
27 -4.4630 0.12348
28 -3.1397 -0.00000
29 -2.1178 -0.00000
30 -0.6228 -0.00000
31 -0.4674 -0.00000
32 -0.2713 -0.00000
33 -0.1678 -0.00000
34 -0.0730 -0.00000
35 0.0707 -0.00000
36 0.1646 -0.00000
37 0.2033 -0.00000
38 0.2887 -0.00000
39 0.3175 -0.00000
40 0.3566 -0.00000
41 0.3857 -0.00000
42 0.4059 -0.00000
43 0.4644 -0.00000
44 0.4882 -0.00000
45 0.5086 -0.00000
46 0.5409 -0.00000
47 0.5862 -0.00000
48 0.5929 -0.00000
49 0.6154 -0.00000
50 0.6484 -0.00000
51 0.6572 -0.00000
52 0.6976 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 38.442 -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 4.377 -0.000 0.004 8.165
-0.004 -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 -0.009 -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
9.182 -4.581 -1.624 -1.471 -1.748 0.641 0.463 0.691
-4.581 2.584 1.140 0.907 1.218 -0.408 -0.231 -0.437
-1.624 1.140 5.168 -0.475 -0.386 -1.642 0.153 0.192
-1.471 0.907 -0.475 2.594 -0.553 0.152 -0.584 0.187
-1.748 1.218 -0.386 -0.553 4.938 0.191 0.187 -1.542
0.641 -0.408 -1.642 0.152 0.191 0.549 -0.042 -0.080
0.463 -0.231 0.153 -0.584 0.187 -0.042 0.155 -0.055
0.691 -0.437 0.192 0.187 -1.542 -0.080 -0.055 0.508
total augmentation occupancy for first ion, spin component: 2
0.567 -0.360 0.016 -0.050 0.014 -0.012 -0.018 -0.011
-0.360 0.294 0.064 0.257 0.066 -0.001 -0.008 -0.003
0.016 0.064 0.153 0.148 0.059 -0.043 -0.001 -0.004
-0.050 0.257 0.148 0.555 0.151 -0.004 -0.050 -0.004
0.014 0.066 0.059 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 1071.36118 1774.42354 212.81484 220.14055 -355.72301 -318.29830
Hartree 1717.56317 2182.76718 1060.31944 115.37872 -281.99367 -231.12663
E(xc) -214.46570 -213.43163 -214.33786 0.77347 -0.03420 -0.30486
Local -3354.35342 -4498.61708 -1864.61213 -327.55181 633.44397 544.22066
n-local -85.95018 -84.17338 -95.17174 -1.65445 -3.32429 -1.47595
augment 13.10561 12.15602 16.40659 0.19591 0.74167 0.24138
Kinetic 848.87157 823.26281 880.40075 -7.37413 6.80648 6.67716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9236239 -2.6683916 -3.2359657 -0.0917432 -0.0830437 -0.0665421
in kB -0.3903470 -0.3562697 -0.4320492 -0.0122491 -0.0110876 -0.0088844
external PRESSURE = -0.3928886 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.547E+02 -.749E+02 0.106E+03 0.553E+02 0.732E+02 -.209E+00 -.694E+00 0.176E+01 0.398E-02 0.123E-02 0.456E-03
-.458E+02 0.291E+02 0.832E+02 0.444E+02 -.310E+02 -.824E+02 0.151E+01 0.183E+01 -.968E+00 0.452E-02 0.325E-03 0.441E-02
-.126E+03 -.128E+03 0.119E+02 0.127E+03 0.129E+03 -.119E+02 -.791E+00 -.543E+00 -.108E-02 0.212E-02 -.371E-02 -.611E-03
0.718E+02 0.166E+03 -.847E+02 -.762E+02 -.170E+03 0.878E+02 0.440E+01 0.470E+01 -.318E+01 0.277E-02 -.140E-02 -.763E-03
-.525E+02 -.112E+03 0.104E+02 0.537E+02 0.116E+03 -.105E+02 -.119E+01 -.424E+01 0.195E+00 0.481E-03 0.108E-02 -.206E-02
0.113E+03 -.165E+03 0.231E+01 -.116E+03 0.171E+03 -.299E+01 0.279E+01 -.639E+01 0.685E+00 -.423E-04 0.171E-02 0.137E-02
-.106E+02 0.208E+02 0.724E+02 0.104E+02 -.229E+02 -.774E+02 0.160E+00 0.213E+01 0.511E+01 0.882E-03 0.240E-03 0.721E-03
-.429E+02 -.412E+02 0.443E+02 0.458E+02 0.439E+02 -.485E+02 -.279E+01 -.279E+01 0.414E+01 0.328E-03 -.577E-03 0.376E-03
-.259E+02 -.415E+02 -.506E+02 0.263E+02 0.438E+02 0.559E+02 -.431E+00 -.225E+01 -.523E+01 0.202E-03 -.655E-03 -.362E-03
-.245E+02 0.736E+02 -.240E+02 0.273E+02 -.785E+02 0.253E+02 -.278E+01 0.485E+01 -.130E+01 0.678E-04 0.310E-03 -.207E-03
0.280E+02 0.193E+01 -.709E+02 -.300E+02 0.392E+00 0.758E+02 0.189E+01 -.234E+01 -.480E+01 0.457E-03 -.675E-04 -.139E-03
0.592E+02 0.412E+02 0.279E+02 -.637E+02 -.424E+02 -.312E+02 0.451E+01 0.118E+01 0.327E+01 0.556E-03 -.173E-03 0.779E-04
-.595E+02 0.824E+01 0.119E+01 0.643E+02 -.971E+01 -.118E+01 -.486E+01 0.148E+01 0.854E-02 0.794E-04 -.389E-04 -.330E-03
0.542E+01 -.378E+02 0.532E+02 -.605E+01 0.403E+02 -.578E+02 0.624E+00 -.253E+01 0.462E+01 0.150E-04 -.957E-04 -.320E-03
0.434E+01 -.464E+02 -.452E+02 -.485E+01 0.497E+02 0.493E+02 0.520E+00 -.333E+01 -.411E+01 -.641E-04 0.656E-04 -.367E-04
0.778E+02 -.160E+02 0.705E+01 -.836E+02 0.157E+02 -.766E+01 0.570E+01 0.272E+00 0.588E+00 -.126E-03 0.312E-03 0.888E-04
0.437E+01 -.562E+02 -.553E+02 -.325E+01 0.593E+02 0.600E+02 -.108E+01 -.305E+01 -.460E+01 0.199E-03 0.242E-03 0.153E-03
-.192E+01 -.533E+02 0.528E+02 0.407E+01 0.560E+02 -.573E+02 -.214E+01 -.262E+01 0.452E+01 0.228E-03 0.428E-03 -.656E-04
-.166E+03 0.131E+03 0.621E+02 0.192E+03 -.141E+03 -.825E+02 -.263E+02 0.104E+02 0.203E+02 -.139E-03 0.255E-02 -.114E-02
0.131E+03 0.163E+03 -.141E+02 -.154E+03 -.198E+03 0.173E+02 0.232E+02 0.353E+02 -.317E+01 0.234E-02 0.653E-03 -.171E-02
0.146E+03 0.567E+02 -.255E+02 -.164E+03 -.856E+02 0.267E+02 0.177E+02 0.289E+02 -.126E+01 0.698E-03 0.505E-02 0.574E-02
-----------------------------------------------------------------------------------------------
-.205E+02 -.603E+02 -.166E+02 0.000E+00 0.995E-13 0.000E+00 0.205E+02 0.603E+02 0.166E+02 0.195E-01 0.748E-02 0.565E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78733 10.16806 10.67616 0.016594 0.001501 0.061792
6.79313 10.98217 9.32954 0.113547 -0.016623 -0.084649
7.52091 12.08688 9.55742 -0.108640 -0.016176 0.039985
4.99522 7.65918 11.29142 0.039848 0.045997 -0.014530
24.52081 10.17524 9.69929 0.010618 0.038784 0.016884
3.66205 11.86423 10.48251 -0.036911 0.071815 0.005163
6.75751 10.56149 8.31392 -0.019236 0.018134 0.038436
8.05568 12.61909 8.76510 0.028535 -0.077602 -0.022281
7.59895 12.51960 10.55993 0.001123 0.014545 -0.008008
5.52977 6.73401 11.53800 0.044404 -0.048758 -0.032937
4.63888 8.12621 12.21997 -0.056315 -0.017196 0.099187
4.12794 7.43269 10.65707 -0.045063 -0.042414 -0.038513
25.59469 9.85025 9.69864 -0.004602 0.008075 0.014559
24.39495 10.71358 8.73200 -0.006146 0.003297 -0.005212
24.41841 10.87875 10.55782 0.015722 -0.028802 -0.030051
2.57284 11.80537 10.36962 -0.055689 -0.072677 -0.020445
3.88378 12.45600 11.38409 0.037057 0.025442 0.027154
4.08600 12.37019 9.60215 0.007382 0.080577 -0.020237
5.89621 8.52910 10.58864 0.052681 0.021366 -0.019817
23.76593 9.04975 9.80195 -0.010673 -0.030086 -0.000202
4.17252 10.53429 10.59575 -0.024235 0.020802 -0.006279
-----------------------------------------------------------------------------------
total drift: -0.002596 -0.002353 0.010991
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7174404402 eV
energy without entropy= -111.6987200104 energy(sigma->0) = -111.71120030
d Force = 0.2153444E-02[ 0.159E-02, 0.272E-02] d Energy = 0.2149129E-02 0.431E-05
d Force = 0.4205261E+00[ 0.428E+00, 0.413E+00] d Ewald = 0.4205219E+00 0.422E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002149 1 .order -0.002153 -0.002720 -0.001587
(g-gl).g = 0.832E-02 g.g = 0.803E-02 gl.gl = 0.167E-01
g(Force) = 0.803E-02 g(Stress)= 0.000E+00 ortho =-0.133E-03
gamma = 0.49776
trial = 0.34159
opt step = 0.82026 (harmonic = 0.82026) maximal distance =0.01176464
next E = -111.718557 (d E = -0.00327)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3008639E-03 (-0.6580043E-01)
number of electron 54.0000025 magnetization 1.7431333
augmentation part 2.3890426 magnetization 0.1712903
free energy = -0.111717736478E+03 energy without entropy= -0.111699526804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7867224E-03 (-0.1244848E-02)
number of electron 54.0000025 magnetization 1.7429950
augmentation part 2.3883846 magnetization 0.1764241
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8711
0.8711
free energy = -0.111718523201E+03 energy without entropy= -0.111699608762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5375803E-04 (-0.6075033E-04)
number of electron 54.0000025 magnetization 1.7434637
augmentation part 2.3878528 magnetization 0.1683422
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8819
1.1870 0.5769
free energy = -0.111718469443E+03 energy without entropy= -0.111700847216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1897624E-04 (-0.4349875E-04)
number of electron 54.0000025 magnetization 1.7436566
augmentation part 2.3889465 magnetization 0.1743144
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0817
1.8488 0.9119 0.4843
free energy = -0.111718450467E+03 energy without entropy= -0.111699660781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2136746E-04 (-0.2190413E-04)
number of electron 54.0000025 magnetization 1.7431553
augmentation part 2.3899112 magnetization 0.1888818
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9609
1.9255 0.9269 0.4957 0.4957
free energy = -0.111718471834E+03 energy without entropy= -0.111698125111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6940466E-04 (-0.1178332E-04)
number of electron 54.0000025 magnetization 1.7432480
augmentation part 2.3876818 magnetization 0.1626199
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
1.9648 1.9648 0.8517 0.3830 0.3830
free energy = -0.111718402429E+03 energy without entropy= -0.111701329965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 7) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.9740907E-05 (-0.9824674E-05)
number of electron 54.0000025 magnetization 1.7432480
augmentation part 2.3876818 magnetization 0.1626199
free energy = -0.111718412170E+03 energy without entropy= -0.111701210384E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3674 2 -59.1888 3 -59.4658 4 -59.9758 5 -59.2764
6 -60.0696 7 -42.5620 8 -42.6279 9 -42.5499 10 -42.2754
11 -42.3314 12 -42.2242 13 -42.1742 14 -41.5096 15 -41.4318
16 -42.3503 17 -42.3774 18 -42.3529 19 -81.0380 20 -79.6995
21 -81.0908
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 -25.9511 1.00000
2 -25.4619 1.00000
3 -24.4841 1.00000
4 -19.4477 1.00000
5 -17.4820 1.00000
6 -17.1473 1.00000
7 -15.7094 1.00000
8 -14.7803 1.00000
9 -13.3712 1.00000
10 -12.1956 1.00000
11 -12.0030 1.00000
12 -11.4652 1.00000
13 -11.3717 1.00000
14 -11.1619 1.00000
15 -10.8988 1.00000
16 -10.7428 1.00000
17 -10.4380 1.00000
18 -10.3583 1.00000
19 -9.5579 1.00000
20 -9.0845 1.00000
21 -8.1586 1.00000
22 -7.8998 1.00000
23 -7.8311 1.00000
24 -7.4636 1.00000
25 -7.2453 1.00000
26 -6.4508 1.00000
27 -5.3922 1.00000
28 -4.6713 0.87776
29 -2.1793 -0.00000
30 -0.7083 -0.00000
31 -0.5620 -0.00000
32 -0.3428 -0.00000
33 -0.2397 -0.00000
34 -0.1199 -0.00000
35 -0.0779 -0.00000
36 0.1452 -0.00000
37 0.1744 -0.00000
38 0.2280 -0.00000
39 0.2753 -0.00000
40 0.3121 -0.00000
41 0.3498 -0.00000
42 0.3856 -0.00000
43 0.4372 -0.00000
44 0.4691 -0.00000
45 0.4811 -0.00000
46 0.5339 -0.00000
47 0.5698 -0.00000
48 0.5824 -0.00000
49 0.5986 -0.00000
50 0.6287 -0.00000
51 0.6408 -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 -25.8599 1.00000
2 -25.3727 1.00000
3 -23.5934 1.00000
4 -19.4067 1.00000
5 -17.4531 1.00000
6 -17.1272 1.00000
7 -15.3818 1.00000
8 -14.7091 1.00000
9 -13.2639 1.00000
10 -12.1457 1.00000
11 -11.9359 1.00000
12 -11.4215 1.00000
13 -11.3300 1.00000
14 -11.1239 1.00000
15 -10.8834 1.00000
16 -10.3837 1.00000
17 -10.2630 1.00000
18 -10.0877 1.00000
19 -9.1266 1.00000
20 -8.9139 1.00000
21 -7.9907 1.00000
22 -7.7975 1.00000
23 -7.7459 1.00000
24 -7.4205 1.00000
25 -7.1487 1.00000
26 -4.9896 1.00560
27 -4.4635 0.11665
28 -3.1472 -0.00000
29 -2.1153 -0.00000
30 -0.6193 -0.00000
31 -0.4546 -0.00000
32 -0.2676 -0.00000
33 -0.1540 -0.00000
34 -0.0645 -0.00000
35 0.0783 -0.00000
36 0.1504 -0.00000
37 0.2052 -0.00000
38 0.2869 -0.00000
39 0.3116 -0.00000
40 0.3439 -0.00000
41 0.3878 -0.00000
42 0.4018 -0.00000
43 0.4630 -0.00000
44 0.5006 -0.00000
45 0.5067 -0.00000
46 0.5299 -0.00000
47 0.5675 -0.00000
48 0.5797 -0.00000
49 0.5961 -0.00000
50 0.6327 -0.00000
51 0.6415 -0.00000
52 0.6868 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 38.443 -0.002 0.014 -0.001 -0.004 0.026 -0.002
-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 8.168 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 15.247 0.009 -0.001
0.019 0.026 0.005 8.168 0.004 0.009 15.249 0.008
-0.002 -0.002 -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 -0.020
-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 -0.007 -0.007
-0.016 -0.023 -0.004 8.111 -0.005 -0.007 15.143 -0.008
-0.015 -0.020 -0.004 -0.005 8.125 -0.007 -0.008 15.169
total augmentation occupancy for first ion, spin component: 1
9.150 -4.561 -1.590 -1.488 -1.728 0.628 0.469 0.684
-4.561 2.572 1.121 0.919 1.208 -0.401 -0.235 -0.433
-1.590 1.121 5.130 -0.469 -0.372 -1.628 0.151 0.187
-1.488 0.919 -0.469 2.600 -0.561 0.150 -0.585 0.190
-1.728 1.208 -0.372 -0.561 4.934 0.186 0.190 -1.539
0.628 -0.401 -1.628 0.150 0.186 0.543 -0.041 -0.078
0.469 -0.235 0.151 -0.585 0.190 -0.041 0.156 -0.056
0.684 -0.433 0.187 0.190 -1.539 -0.078 -0.056 0.507
total augmentation occupancy for first ion, spin component: 2
0.567 -0.360 0.016 -0.052 0.014 -0.012 -0.018 -0.011
-0.360 0.295 0.063 0.260 0.065 -0.001 -0.009 -0.003
0.016 0.063 0.152 0.148 0.058 -0.043 -0.001 -0.004
-0.052 0.260 0.148 0.561 0.151 -0.005 -0.050 -0.004
0.014 0.065 0.058 0.151 0.152 -0.005 -0.001 -0.043
-0.012 -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 -0.004 -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 1071.51305 1775.01700 211.45455 220.74604 -354.79936 -319.72024
Hartree 1717.27241 2183.29401 1059.77538 115.15454 -281.33883 -231.50243
E(xc) -214.46996 -213.43223 -214.34607 0.77554 -0.03605 -0.30262
Local -3354.15138 -4499.55313 -1863.08101 -327.85385 632.03462 545.50707
n-local -85.88026 -84.17143 -95.09907 -1.66885 -3.25249 -1.60059
augment 13.08392 12.13312 16.39975 0.20588 0.71078 0.29712
Kinetic 848.75815 823.14075 880.55776 -7.37484 6.50706 7.24238
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9299219 -2.6277713 -3.3945654 -0.0155428 -0.1742726 -0.0793163
in kB -0.3911879 -0.3508463 -0.4532246 -0.0020752 -0.0232680 -0.0105899
external PRESSURE = -0.3984196 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.755E+02 0.106E+03 0.551E+02 0.739E+02 -.332E+00 -.861E+00 0.174E+01 -.133E-01 -.823E-02 -.213E-01
-.459E+02 0.295E+02 0.826E+02 0.445E+02 -.314E+02 -.817E+02 0.147E+01 0.182E+01 -.108E+01 0.164E-01 0.147E-01 -.450E-01
-.126E+03 -.129E+03 0.125E+02 0.127E+03 0.129E+03 -.124E+02 -.746E+00 -.529E+00 0.101E+00 0.226E-01 0.297E-01 -.174E-01
0.715E+02 0.166E+03 -.846E+02 -.758E+02 -.170E+03 0.878E+02 0.435E+01 0.472E+01 -.320E+01 -.187E-01 -.303E-01 0.667E-02
-.526E+02 -.112E+03 0.104E+02 0.538E+02 0.117E+03 -.106E+02 -.118E+01 -.421E+01 0.254E+00 -.462E-01 -.869E-01 0.127E-01
0.113E+03 -.165E+03 0.242E+01 -.115E+03 0.171E+03 -.310E+01 0.276E+01 -.641E+01 0.658E+00 -.272E-01 0.158E-01 -.100E-01
-.107E+02 0.211E+02 0.722E+02 0.105E+02 -.232E+02 -.772E+02 0.160E+00 0.214E+01 0.507E+01 0.164E-02 -.171E-05 -.100E-01
-.433E+02 -.408E+02 0.444E+02 0.462E+02 0.435E+02 -.486E+02 -.284E+01 -.276E+01 0.415E+01 0.347E-02 0.451E-02 -.354E-02
-.258E+02 -.417E+02 -.504E+02 0.262E+02 0.439E+02 0.555E+02 -.425E+00 -.225E+01 -.518E+01 0.564E-02 0.759E-02 -.112E-02
-.248E+02 0.737E+02 -.238E+02 0.277E+02 -.786E+02 0.250E+02 -.281E+01 0.486E+01 -.128E+01 -.104E-02 -.650E-02 0.176E-02
0.280E+02 0.212E+01 -.709E+02 -.300E+02 0.194E+00 0.758E+02 0.189E+01 -.232E+01 -.481E+01 -.525E-02 -.590E-02 0.370E-02
0.591E+02 0.413E+02 0.278E+02 -.637E+02 -.425E+02 -.311E+02 0.451E+01 0.119E+01 0.326E+01 -.518E-02 -.459E-02 -.763E-03
-.595E+02 0.813E+01 0.114E+01 0.644E+02 -.960E+01 -.112E+01 -.487E+01 0.147E+01 0.409E-02 -.170E-01 -.599E-02 0.649E-03
0.540E+01 -.379E+02 0.532E+02 -.603E+01 0.404E+02 -.578E+02 0.621E+00 -.254E+01 0.462E+01 -.308E-02 -.130E-01 0.110E-01
0.432E+01 -.464E+02 -.452E+02 -.481E+01 0.496E+02 0.492E+02 0.513E+00 -.331E+01 -.409E+01 -.423E-02 -.143E-01 -.773E-02
0.778E+02 -.158E+02 0.718E+01 -.835E+02 0.155E+02 -.779E+01 0.567E+01 0.298E+00 0.599E+00 -.647E-02 0.144E-02 -.138E-02
0.441E+01 -.563E+02 -.554E+02 -.329E+01 0.594E+02 0.601E+02 -.108E+01 -.306E+01 -.462E+01 -.538E-02 0.551E-02 0.108E-02
-.191E+01 -.532E+02 0.528E+02 0.406E+01 0.559E+02 -.574E+02 -.213E+01 -.261E+01 0.453E+01 -.372E-02 0.407E-02 -.425E-02
-.165E+03 0.130E+03 0.627E+02 0.191E+03 -.140E+03 -.831E+02 -.261E+02 0.102E+02 0.205E+02 -.465E-03 -.671E-01 -.228E-01
0.131E+03 0.163E+03 -.142E+02 -.155E+03 -.199E+03 0.174E+02 0.232E+02 0.354E+02 -.320E+01 0.365E-02 0.947E-02 0.843E-03
0.146E+03 0.568E+02 -.259E+02 -.163E+03 -.857E+02 0.272E+02 0.177E+02 0.289E+02 -.131E+01 -.720E-01 -.604E-02 -.358E-01
-----------------------------------------------------------------------------------------------
-.202E+02 -.600E+02 -.165E+02 -.568E-13 0.142E-13 0.107E-13 0.204E+02 0.602E+02 0.167E+02 -.176E+00 -.156E+00 -.143E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78594 10.17319 10.67881 -0.025561 -0.092498 0.110804
6.79494 10.98139 9.33527 0.053020 -0.111101 -0.235359
7.52118 12.08608 9.55384 -0.032021 0.088957 0.217958
4.99716 7.65767 11.29007 0.011777 0.083350 -0.045202
24.52024 10.17381 9.69814 0.017718 0.136087 0.026327
3.65930 11.86869 10.48418 -0.091542 0.023594 -0.036745
6.75918 10.55523 8.31977 -0.013521 0.030549 0.093543
8.06255 12.61058 8.76237 0.029786 -0.060228 -0.054011
7.59900 12.52427 10.55741 -0.003718 -0.011427 -0.099023
5.53504 6.73485 11.53145 0.067379 -0.087562 -0.012711
4.63997 8.12094 12.22016 -0.047173 -0.014305 0.100150
4.12904 7.42841 10.65738 -0.040281 -0.036096 -0.038339
25.59429 9.85136 9.69888 0.017884 -0.007238 0.026079
24.39527 10.71317 8.73180 -0.011490 0.018178 -0.017171
24.41855 10.87817 10.55862 0.024203 -0.062562 -0.057377
2.56933 11.80565 10.36903 -0.019403 -0.051173 -0.009201
3.87984 12.45917 11.38526 0.038434 0.053914 0.053135
4.08246 12.37347 9.60275 0.010848 0.085707 -0.014967
5.89340 8.53155 10.58617 0.046139 0.094769 -0.009909
23.76703 9.04985 9.80117 -0.049256 -0.099883 0.017464
4.16979 10.53860 10.59846 0.016778 0.018967 -0.015444
-----------------------------------------------------------------------------------
total drift: -0.007093 0.002056 0.018220
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7184121703 eV
energy without entropy= -111.7012103838 energy(sigma->0) = -111.71267824
d Force = 0.1182346E-02[ 0.141E-03, 0.222E-02] d Energy = 0.9717302E-03 0.211E-03
d Force = 0.6149332E+00[ 0.630E+00, 0.600E+00] d Ewald = 0.6149221E+00 0.111E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1669909E-02 (-0.1491808E-01)
number of electron 54.0000021 magnetization 1.7442347
augmentation part 2.3877301 magnetization 0.1661454
free energy = -0.111720072339E+03 energy without entropy= -0.111702579260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1603962E-03 (-0.3161287E-03)
number of electron 54.0000021 magnetization 1.7438155
augmentation part 2.3895962 magnetization 0.1906631
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2881
0.2881
free energy = -0.111720232735E+03 energy without entropy= -0.111699404355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.2579639E-04 (-0.3004823E-04)
number of electron 54.0000021 magnetization 1.7437236
augmentation part 2.3883036 magnetization 0.1784105
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4559
0.4559 0.4559
free energy = -0.111720206939E+03 energy without entropy= -0.111701224179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.8105365E-04 (-0.2146568E-04)
number of electron 54.0000021 magnetization 1.7439777
augmentation part 2.3873923 magnetization 0.1654125
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4485
0.4398 0.4529 0.4529
free energy = -0.111720287992E+03 energy without entropy= -0.111702846677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8700439E-04 (-0.4525992E-05)
number of electron 54.0000021 magnetization 1.7439087
augmentation part 2.3884944 magnetization 0.1784742
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5095
0.6573 0.6573 0.3618 0.3618
free energy = -0.111720200988E+03 energy without entropy= -0.111701123545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1621157E-04 (-0.2527315E-05)
number of electron 54.0000021 magnetization 1.7440122
augmentation part 2.3881508 magnetization 0.1749137
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
2.4054 2.4054 0.7642 0.3899 0.3899
free energy = -0.111720217199E+03 energy without entropy= -0.111701602693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2549213E-03 (-0.9425320E-04)
number of electron 54.0000021 magnetization 1.7442523
augmentation part 2.3877547 magnetization 0.1703311
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
2.3330 2.3330 0.8443 0.8443 0.3910 0.3910
free energy = -0.111719962278E+03 energy without entropy= -0.111701971727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1880148E-03 (-0.1699641E-04)
number of electron 54.0000021 magnetization 1.7440991
augmentation part 2.3883692 magnetization 0.1772288
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
1.9753 1.9753 2.0094 0.9224 0.3901 0.3901 0.6764
free energy = -0.111720150293E+03 energy without entropy= -0.111701231735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1011922E-03 (-0.5073628E-04)
number of electron 54.0000021 magnetization 1.7441318
augmentation part 2.3880494 magnetization 0.1731351
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
2.0822 2.0822 2.2556 0.3900 0.3900 0.8590 0.8590 0.6541
free energy = -0.111720251485E+03 energy without entropy= -0.111701903744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5850360E-04 (-0.1287604E-04)
number of electron 54.0000021 magnetization 1.7441773
augmentation part 2.3880475 magnetization 0.1730978
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
2.2673 2.2673 2.3318 0.9007 0.9007 0.3901 0.3901 0.6532 0.6532
free energy = -0.111720309989E+03 energy without entropy= -0.111701947939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 11) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1955721E-04 (-0.1069501E-04)
number of electron 54.0000021 magnetization 1.7442313
augmentation part 2.3880958 magnetization 0.1736930
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
2.3540 2.3540 2.3978 1.0989 1.0989 0.3901 0.3901 0.6921 0.6921 0.6467
free energy = -0.111720290431E+03 energy without entropy= -0.111701851035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6469003E-04 (-0.8749283E-06)
number of electron 54.0000021 magnetization 1.7442684
augmentation part 2.3881674 magnetization 0.1747121
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
2.3627 2.3627 2.4139 1.2464 1.2464 0.3901 0.3901 0.8077 0.8077 0.6482
0.5923
free energy = -0.111720355121E+03 energy without entropy= -0.111701801398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1273571E-04 (-0.9413541E-07)
number of electron 54.0000021 magnetization 1.7443082
augmentation part 2.3881402 magnetization 0.1744794
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
2.3646 2.3646 2.4586 1.4365 1.4365 0.9557 0.9557 0.3901 0.3901 0.6483
0.6483 0.6005
free energy = -0.111720367857E+03 energy without entropy= -0.111701851156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 14) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6183767E-05 (-0.4464217E-07)
number of electron 54.0000021 magnetization 1.7443082
augmentation part 2.3881402 magnetization 0.1744794
free energy = -0.111720374041E+03 energy without entropy= -0.111701871388E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1827 3 -59.4612 4 -59.9735 5 -59.2800
6 -60.0682 7 -42.5709 8 -42.6197 9 -42.5552 10 -42.2668
11 -42.3242 12 -42.2160 13 -42.1772 14 -41.5277 15 -41.4294
16 -42.3477 17 -42.3755 18 -42.3493 19 -81.0344 20 -79.7093
21 -81.0885
E-fermi : -4.5719 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 -25.9443 1.00000
2 -25.4560 1.00000
3 -24.4879 1.00000
4 -19.4440 1.00000
5 -17.4772 1.00000
6 -17.1414 1.00000
7 -15.7171 1.00000
8 -14.7788 1.00000
9 -13.3671 1.00000
10 -12.1917 1.00000
11 -11.9985 1.00000
12 -11.4597 1.00000
13 -11.3665 1.00000
14 -11.1564 1.00000
15 -10.8928 1.00000
16 -10.7454 1.00000
17 -10.4360 1.00000
18 -10.3653 1.00000
19 -9.5638 1.00000
20 -9.0830 1.00000
21 -8.1554 1.00000
22 -7.8968 1.00000
23 -7.8297 1.00000
24 -7.4579 1.00000
25 -7.2404 1.00000
26 -6.4588 1.00000
27 -5.4011 1.00000
28 -4.6728 0.87236
29 -2.1759 -0.00000
30 -0.7088 -0.00000
31 -0.5619 -0.00000
32 -0.3400 -0.00000
33 -0.2399 -0.00000
34 -0.1192 -0.00000
35 -0.0775 -0.00000
36 0.1510 -0.00000
37 0.1772 -0.00000
38 0.2276 -0.00000
39 0.2806 -0.00000
40 0.3147 -0.00000
41 0.3640 -0.00000
42 0.3826 -0.00000
43 0.4378 -0.00000
44 0.4770 -0.00000
45 0.4885 -0.00000
46 0.5400 -0.00000
47 0.5741 -0.00000
48 0.5912 -0.00000
49 0.5987 -0.00000
50 0.6326 -0.00000
51 0.6516 -0.00000
52 0.6678 -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 -25.3664 1.00000
3 -23.5951 1.00000
4 -19.4029 1.00000
5 -17.4483 1.00000
6 -17.1212 1.00000
7 -15.3891 1.00000
8 -14.7077 1.00000
9 -13.2595 1.00000
10 -12.1417 1.00000
11 -11.9315 1.00000
12 -11.4154 1.00000
13 -11.3254 1.00000
14 -11.1183 1.00000
15 -10.8774 1.00000
16 -10.3822 1.00000
17 -10.2691 1.00000
18 -10.0897 1.00000
19 -9.1321 1.00000
20 -8.9113 1.00000
21 -7.9873 1.00000
22 -7.7940 1.00000
23 -7.7447 1.00000
24 -7.4147 1.00000
25 -7.1438 1.00000
26 -4.9969 1.00523
27 -4.4692 0.12240
28 -3.1480 -0.00000
29 -2.1122 -0.00000
30 -0.6193 -0.00000
31 -0.4587 -0.00000
32 -0.2730 -0.00000
33 -0.1646 -0.00000
34 -0.0784 -0.00000
35 0.0702 -0.00000
36 0.1462 -0.00000
37 0.2030 -0.00000
38 0.2722 -0.00000
39 0.3007 -0.00000
40 0.3387 -0.00000
41 0.3805 -0.00000
42 0.3921 -0.00000
43 0.4544 -0.00000
44 0.4729 -0.00000
45 0.4912 -0.00000
46 0.5246 -0.00000
47 0.5614 -0.00000
48 0.5700 -0.00000
49 0.5804 -0.00000
50 0.6155 -0.00000
51 0.6319 -0.00000
52 0.6752 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.003 0.019 -0.002
27.542 38.441 -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 8.168 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 15.247 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 15.242
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 -0.012 -0.012 -0.011 -0.022 -0.022 -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 8.110 -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
9.135 -4.552 -1.590 -1.493 -1.722 0.628 0.471 0.681
-4.552 2.567 1.120 0.920 1.204 -0.401 -0.236 -0.432
-1.590 1.120 5.122 -0.463 -0.372 -1.625 0.148 0.186
-1.493 0.920 -0.463 2.595 -0.562 0.148 -0.584 0.190
-1.722 1.204 -0.372 -0.562 4.927 0.186 0.190 -1.537
0.628 -0.401 -1.625 0.148 0.186 0.542 -0.040 -0.078
0.471 -0.236 0.148 -0.584 0.190 -0.040 0.156 -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 0.015 -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 0.152 0.147 0.058 -0.043 -0.001 -0.004
-0.050 0.258 0.147 0.559 0.150 -0.005 -0.050 -0.004
0.015 0.064 0.058 0.150 0.152 -0.005 -0.001 -0.043
-0.012 -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 -0.004 -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 1071.07691 1774.95012 211.12608 220.45154 -353.75153 -319.98402
Hartree 1717.25396 2183.07015 1059.05015 114.90476 -280.67681 -231.80826
E(xc) -214.45926 -213.42058 -214.33483 0.77588 -0.03239 -0.30587
Local -3353.80083 -4499.27082 -1861.78420 -327.22543 630.27262 546.29988
n-local -85.93812 -84.21630 -95.11531 -1.64874 -3.28245 -1.54709
augment 13.10333 12.14704 16.40066 0.19641 0.72531 0.27017
Kinetic 848.85985 823.19819 880.41834 -7.48486 6.58702 7.01214
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9600183 -2.5980543 -3.2949654 -0.0304374 -0.1582290 -0.0630567
in kB -0.3952062 -0.3468786 -0.4399266 -0.0040638 -0.0211259 -0.0084190
external PRESSURE = -0.3940038 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.761E+02 0.106E+03 0.553E+02 0.744E+02 -.328E+00 -.820E+00 0.183E+01 0.680E-03 0.405E-05 0.182E-03
-.460E+02 0.295E+02 0.822E+02 0.446E+02 -.315E+02 -.814E+02 0.144E+01 0.184E+01 -.105E+01 0.668E-03 -.943E-04 0.131E-03
-.126E+03 -.129E+03 0.127E+02 0.126E+03 0.130E+03 -.126E+02 -.717E+00 -.548E+00 0.846E-01 0.644E-03 -.589E-04 0.172E-03
0.712E+02 0.166E+03 -.846E+02 -.756E+02 -.170E+03 0.878E+02 0.433E+01 0.471E+01 -.320E+01 0.558E-03 -.623E-04 -.283E-04
-.525E+02 -.112E+03 0.105E+02 0.537E+02 0.117E+03 -.107E+02 -.117E+01 -.423E+01 0.252E+00 -.101E-03 -.252E-04 0.124E-03
0.113E+03 -.165E+03 0.247E+01 -.115E+03 0.171E+03 -.317E+01 0.277E+01 -.641E+01 0.654E+00 -.146E-04 0.438E-03 0.134E-03
-.107E+02 0.212E+02 0.722E+02 0.105E+02 -.233E+02 -.772E+02 0.165E+00 0.216E+01 0.508E+01 0.180E-03 -.191E-04 0.133E-04
-.435E+02 -.405E+02 0.445E+02 0.463E+02 0.432E+02 -.487E+02 -.285E+01 -.273E+01 0.415E+01 0.161E-03 -.444E-04 0.237E-04
-.258E+02 -.418E+02 -.503E+02 0.262E+02 0.441E+02 0.554E+02 -.427E+00 -.227E+01 -.518E+01 0.103E-03 -.147E-04 0.488E-04
-.249E+02 0.736E+02 -.236E+02 0.278E+02 -.786E+02 0.249E+02 -.282E+01 0.485E+01 -.127E+01 0.120E-03 -.197E-04 -.128E-04
0.280E+02 0.225E+01 -.709E+02 -.299E+02 0.341E-01 0.758E+02 0.189E+01 -.230E+01 -.481E+01 0.905E-04 0.488E-05 0.326E-04
0.591E+02 0.414E+02 0.277E+02 -.636E+02 -.426E+02 -.310E+02 0.451E+01 0.120E+01 0.325E+01 0.652E-04 -.439E-04 0.691E-05
-.596E+02 0.811E+01 0.110E+01 0.644E+02 -.958E+01 -.109E+01 -.487E+01 0.147E+01 -.136E-02 -.298E-04 0.172E-04 0.246E-04
0.539E+01 -.379E+02 0.532E+02 -.603E+01 0.404E+02 -.579E+02 0.620E+00 -.254E+01 0.463E+01 0.154E-05 -.110E-04 0.473E-04
0.430E+01 -.463E+02 -.452E+02 -.480E+01 0.496E+02 0.493E+02 0.510E+00 -.330E+01 -.410E+01 -.151E-04 0.182E-05 0.453E-04
0.778E+02 -.157E+02 0.724E+01 -.834E+02 0.153E+02 -.785E+01 0.567E+01 0.314E+00 0.605E+00 -.140E-04 0.813E-04 0.156E-04
0.439E+01 -.562E+02 -.554E+02 -.328E+01 0.593E+02 0.601E+02 -.108E+01 -.306E+01 -.462E+01 0.302E-04 0.674E-04 0.176E-04
-.194E+01 -.532E+02 0.528E+02 0.407E+01 0.559E+02 -.574E+02 -.213E+01 -.261E+01 0.452E+01 0.104E-05 0.628E-04 0.583E-04
-.164E+03 0.130E+03 0.628E+02 0.190E+03 -.140E+03 -.834E+02 -.261E+02 0.101E+02 0.206E+02 0.964E-03 0.196E-04 0.118E-03
0.131E+03 0.163E+03 -.142E+02 -.155E+03 -.199E+03 0.174E+02 0.232E+02 0.354E+02 -.321E+01 -.173E-03 -.229E-04 0.244E-03
0.145E+03 0.567E+02 -.261E+02 -.163E+03 -.856E+02 0.273E+02 0.177E+02 0.289E+02 -.130E+01 0.237E-03 0.636E-03 0.287E-03
-----------------------------------------------------------------------------------------------
-.203E+02 -.602E+02 -.169E+02 0.568E-13 -.284E-13 -.213E-13 0.203E+02 0.602E+02 0.169E+02 0.416E-02 0.916E-03 0.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78511 10.17507 10.68080 -0.044411 -0.104783 0.084660
6.79616 10.98031 9.33653 0.039727 -0.079552 -0.184430
7.52111 12.08627 9.55351 -0.010284 0.072749 0.180053
4.99817 7.65748 11.28913 0.000849 0.066287 -0.038020
24.52008 10.17400 9.69775 0.023720 0.102417 0.059300
3.65739 11.87099 10.48474 -0.083698 0.009962 -0.040418
6.75990 10.55241 8.32319 -0.008858 0.013075 0.057434
8.06605 12.60610 8.76071 0.016115 -0.057900 -0.039565
7.59900 12.52645 10.55555 -0.005355 -0.002803 -0.084368
5.53801 6.73469 11.52821 0.061774 -0.075001 -0.010606
4.64019 8.11830 12.22090 -0.035416 -0.018335 0.081573
4.12931 7.42611 10.65728 -0.027149 -0.026001 -0.033072
25.59421 9.85185 9.69917 0.015919 -0.005746 0.016040
24.39535 10.71309 8.73160 -0.013949 0.017119 -0.023090
24.41878 10.87749 10.55863 0.014956 -0.052188 -0.061907
2.56751 11.80545 10.36869 -0.014449 -0.040494 -0.004602
3.87819 12.46104 11.38616 0.029308 0.055957 0.047381
4.08083 12.37561 9.60294 0.006427 0.081904 -0.005798
5.89235 8.53334 10.58492 0.037588 0.098976 0.007470
23.76724 9.04926 9.80091 -0.036456 -0.071886 0.004953
4.16858 10.54079 10.59966 0.033643 0.016245 -0.012988
-----------------------------------------------------------------------------------
total drift: -0.003922 0.002328 0.011817
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7203740410 eV
energy without entropy= -111.7018713884 energy(sigma->0) = -111.71420649
d Force = 0.1784145E-02[ 0.160E-02, 0.197E-02] d Energy = 0.1961871E-02-0.178E-03
d Force = 0.8314967E+00[ 0.835E+00, 0.828E+00] d Ewald = 0.8314981E+00-0.136E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001962 1 .order -0.001784 -0.001972 -0.001596
(g-gl).g = 0.139E-01 g.g = 0.143E-01 gl.gl = 0.803E-02
g(Force) = 0.143E-01 g(Stress)= 0.000E+00 ortho = 0.294E-03
gamma = 1.73198
trial = 0.13325
opt step = 0.53301 (harmonic = 0.69828) maximal distance =0.01400629
next E = -111.723580 (d E = -0.00517)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1960748E-02 (-0.1345407E+00)
number of electron 54.0000013 magnetization 1.7470260
augmentation part 2.3850671 magnetization 0.1414844
free energy = -0.111722328605E+03 energy without entropy= -0.111708204461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8457506E-04 (-0.2867319E-02)
number of electron 54.0000013 magnetization 1.7454231
augmentation part 2.3924160 magnetization 0.2353249
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3046
0.3046
free energy = -0.111722413180E+03 energy without entropy= -0.111696009572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1530233E-03 (-0.3371663E-03)
number of electron 54.0000013 magnetization 1.7445880
augmentation part 2.3875722 magnetization 0.1897714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6973
0.9820 0.4126
free energy = -0.111722566204E+03 energy without entropy= -0.111702262348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9560792E-03 (-0.1686946E-03)
number of electron 54.0000013 magnetization 1.7465178
augmentation part 2.3822805 magnetization 0.1173263
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7522
1.3397 0.4585 0.4585
free energy = -0.111723522283E+03 energy without entropy= -0.111712568314E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8065937E-03 (-0.1423030E-03)
number of electron 54.0000013 magnetization 1.7458970
augmentation part 2.3900489 magnetization 0.2093257
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9190
1.9858 0.8900 0.4000 0.4000
free energy = -0.111722715689E+03 energy without entropy= -0.111699922549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5722800E-03 (-0.6012829E-04)
number of electron 54.0000013 magnetization 1.7461389
augmentation part 2.3867146 magnetization 0.1725706
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0408
1.8027 1.8027 0.7945 0.4020 0.4020
free energy = -0.111723287969E+03 energy without entropy= -0.111705033734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 7) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.2083254E-03 (-0.1561505E-04)
number of electron 54.0000013 magnetization 1.7465023
augmentation part 2.3864358 magnetization 0.1703314
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
2.0692 2.0692 0.4023 0.4023 0.9739 0.6856
free energy = -0.111723496294E+03 energy without entropy= -0.111705568957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6480328E-04 (-0.1672777E-04)
number of electron 54.0000013 magnetization 1.7463108
augmentation part 2.3872726 magnetization 0.1802139
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0199
2.2033 1.3054 1.3054 0.4015 0.4015 0.6584 0.8640
free energy = -0.111723561098E+03 energy without entropy= -0.111704348978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2399524E-04 (-0.1324063E-04)
number of electron 54.0000013 magnetization 1.7462692
augmentation part 2.3867751 magnetization 0.1741909
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1236
2.2992 1.7507 1.7507 0.4014 0.4014 0.8755 0.8755 0.6347
free energy = -0.111723585093E+03 energy without entropy= -0.111705152244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2139179E-04 (-0.1261047E-04)
number of electron 54.0000013 magnetization 1.7463072
augmentation part 2.3867110 magnetization 0.1733090
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
2.2440 2.2440 2.3597 0.9780 0.9780 0.4015 0.4015 0.6596 0.6596
free energy = -0.111723606485E+03 energy without entropy= -0.111705271268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 11) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.2969920E-04 (-0.1668737E-04)
number of electron 54.0000013 magnetization 1.7464055
augmentation part 2.3868314 magnetization 0.1747157
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2265
2.3390 2.3390 2.3924 1.1298 1.1298 0.4015 0.4015 0.7681 0.7342 0.6296
free energy = -0.111723576786E+03 energy without entropy= -0.111705070669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6735600E-04 (-0.2963453E-05)
number of electron 54.0000013 magnetization 1.7465067
augmentation part 2.3868593 magnetization 0.1753172
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
2.3738 2.3738 2.4400 1.3654 1.3654 0.4015 0.4015 0.8468 0.8468 0.6601
0.6151
free energy = -0.111723644142E+03 energy without entropy= -0.111705097499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2733056E-04 (-0.8644333E-06)
number of electron 54.0000013 magnetization 1.7465782
augmentation part 2.3867868 magnetization 0.1745144
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
2.3646 2.3646 2.4897 1.6670 1.2344 0.4015 0.4015 0.9134 0.9134 0.6737
0.6737 0.6117
free energy = -0.111723671472E+03 energy without entropy= -0.111705225928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1904360E-04 (-0.1157051E-06)
number of electron 54.0000013 magnetization 1.7466732
augmentation part 2.3867844 magnetization 0.1746584
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
2.3639 2.3639 2.5214 1.6196 1.6196 1.0495 1.0495 0.4015 0.4015 0.7517
0.7517 0.6100 0.5987
free energy = -0.111723690516E+03 energy without entropy= -0.111705238013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1164848E-04 (-0.4080674E-07)
number of electron 54.0000013 magnetization 1.7467515
augmentation part 2.3867670 magnetization 0.1746440
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
2.3672 2.3672 2.5099 2.0566 1.7622 0.4015 0.4015 1.1210 0.8831 0.8831
0.7526 0.7227 0.6218 0.5834
free energy = -0.111723702164E+03 energy without entropy= -0.111705262076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8217515E-05 (-0.2631406E-07)
number of electron 54.0000013 magnetization 1.7467515
augmentation part 2.3867670 magnetization 0.1746440
free energy = -0.111723710382E+03 energy without entropy= -0.111705275936E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1707 3 -59.4532 4 -59.9726 5 -59.2864
6 -60.0682 7 -42.5961 8 -42.5941 9 -42.5704 10 -42.2457
11 -42.3050 12 -42.1949 13 -42.1849 14 -41.5383 15 -41.4549
16 -42.3436 17 -42.3743 18 -42.3408 19 -81.0269 20 -79.7193
21 -81.0746
E-fermi : -4.5793 XC(G=0): -0.2769 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9243 1.00000
2 -25.4391 1.00000
3 -24.4856 1.00000
4 -19.4360 1.00000
5 -17.4657 1.00000
6 -17.1267 1.00000
7 -15.7336 1.00000
8 -14.7763 1.00000
9 -13.3572 1.00000
10 -12.1821 1.00000
11 -11.9865 1.00000
12 -11.4457 1.00000
13 -11.3533 1.00000
14 -11.1425 1.00000
15 -10.8772 1.00000
16 -10.7463 1.00000
17 -10.4334 1.00000
18 -10.3793 1.00000
19 -9.5701 1.00000
20 -9.0801 1.00000
21 -8.1483 1.00000
22 -7.8899 1.00000
23 -7.8269 1.00000
24 -7.4429 1.00000
25 -7.2269 1.00000
26 -6.4705 1.00000
27 -5.4148 1.00000
28 -4.6806 0.87374
29 -2.1686 -0.00000
30 -0.7088 -0.00000
31 -0.5608 -0.00000
32 -0.3338 -0.00000
33 -0.2412 -0.00000
34 -0.1204 -0.00000
35 -0.0740 -0.00000
36 0.1567 -0.00000
37 0.1885 -0.00000
38 0.2351 -0.00000
39 0.2949 -0.00000
40 0.3214 -0.00000
41 0.3768 -0.00000
42 0.3893 -0.00000
43 0.4415 -0.00000
44 0.4843 -0.00000
45 0.4958 -0.00000
46 0.5555 -0.00000
47 0.5921 -0.00000
48 0.5982 -0.00000
49 0.6153 -0.00000
50 0.6474 -0.00000
51 0.6637 -0.00000
52 0.6770 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8324 1.00000
2 -25.3491 1.00000
3 -23.5901 1.00000
4 -19.3947 1.00000
5 -17.4367 1.00000
6 -17.1065 1.00000
7 -15.4054 1.00000
8 -14.7055 1.00000
9 -13.2485 1.00000
10 -12.1321 1.00000
11 -11.9199 1.00000
12 -11.3996 1.00000
13 -11.3143 1.00000
14 -11.1040 1.00000
15 -10.8617 1.00000
16 -10.3809 1.00000
17 -10.2831 1.00000
18 -10.0903 1.00000
19 -9.1379 1.00000
20 -8.9052 1.00000
21 -7.9803 1.00000
22 -7.7853 1.00000
23 -7.7426 1.00000
24 -7.3991 1.00000
25 -7.1307 1.00000
26 -5.0087 1.00483
27 -4.4762 0.12143
28 -3.1568 -0.00000
29 -2.1054 -0.00000
30 -0.6171 -0.00000
31 -0.4578 -0.00000
32 -0.2708 -0.00000
33 -0.1656 -0.00000
34 -0.0818 -0.00000
35 0.0686 -0.00000
36 0.1425 -0.00000
37 0.1989 -0.00000
38 0.2550 -0.00000
39 0.2974 -0.00000
40 0.3304 -0.00000
41 0.3765 -0.00000
42 0.3868 -0.00000
43 0.4491 -0.00000
44 0.4630 -0.00000
45 0.4837 -0.00000
46 0.5151 -0.00000
47 0.5570 -0.00000
48 0.5571 -0.00000
49 0.5651 -0.00000
50 0.6119 -0.00000
51 0.6175 -0.00000
52 0.6585 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 8.167 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
-0.003 -0.004 8.167 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 27.457 -0.008 -0.008 -0.008 -0.015 -0.016 -0.015
27.457 38.324 -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 -0.003 -0.004 8.110 -0.005
-0.008 -0.011 -0.002 -0.003 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 -1.508 -1.706 0.629 0.478 0.675
-4.531 2.556 1.121 0.930 1.195 -0.401 -0.240 -0.429
-1.592 1.121 5.098 -0.441 -0.370 -1.616 0.140 0.185
-1.508 0.930 -0.441 2.591 -0.561 0.139 -0.583 0.189
-1.706 1.195 -0.370 -0.561 4.911 0.185 0.189 -1.531
0.629 -0.401 -1.616 0.139 0.185 0.539 -0.037 -0.078
0.478 -0.240 0.140 -0.583 0.189 -0.037 0.155 -0.056
0.675 -0.429 0.185 0.189 -1.531 -0.078 -0.056 0.504
total augmentation occupancy for first ion, spin component: 2
0.567 -0.359 0.016 -0.051 0.016 -0.012 -0.018 -0.011
-0.359 0.293 0.063 0.260 0.064 -0.001 -0.009 -0.003
0.016 0.063 0.151 0.147 0.057 -0.043 -0.002 -0.004
-0.051 0.260 0.147 0.563 0.150 -0.005 -0.050 -0.004
0.016 0.064 0.057 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 0.015
------------------------ 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 1069.75084 1774.73899 210.12237 219.53418 -350.60097 -320.75609
Hartree 1716.52018 2182.95778 1057.65232 114.19294 -279.13302 -232.27113
E(xc) -214.43100 -213.39078 -214.30770 0.77692 -0.02990 -0.30730
Local -3351.88793 -4498.93715 -1859.29194 -325.60745 625.87529 547.41326
n-local -85.91547 -84.18666 -95.06478 -1.65642 -3.21963 -1.57043
augment 13.10043 12.13781 16.39355 0.19987 0.70924 0.28768
Kinetic 848.73652 823.03053 880.23869 -7.53951 6.29541 7.17848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1822961 -2.7053302 -3.3133442 -0.0994859 -0.1035819 -0.0255360
in kB -0.4248836 -0.3612016 -0.4423804 -0.0132828 -0.0138297 -0.0034094
external PRESSURE = -0.4094885 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.550E+02 -.774E+02 0.105E+03 0.557E+02 0.756E+02 -.407E+00 -.798E+00 0.187E+01 0.204E-03 0.950E-04 0.268E-03
-.466E+02 0.298E+02 0.814E+02 0.453E+02 -.316E+02 -.804E+02 0.134E+01 0.190E+01 -.101E+01 0.501E-03 -.918E-04 0.272E-03
-.125E+03 -.130E+03 0.132E+02 0.125E+03 0.130E+03 -.132E+02 -.631E+00 -.606E+00 0.316E-01 0.416E-03 -.246E-03 0.345E-03
0.707E+02 0.166E+03 -.845E+02 -.749E+02 -.170E+03 0.877E+02 0.426E+01 0.470E+01 -.319E+01 0.186E-03 -.193E-03 0.237E-03
-.520E+02 -.112E+03 0.106E+02 0.531E+02 0.116E+03 -.108E+02 -.114E+01 -.426E+01 0.286E+00 -.591E-04 0.139E-03 0.247E-03
0.112E+03 -.165E+03 0.267E+01 -.115E+03 0.171E+03 -.336E+01 0.280E+01 -.643E+01 0.641E+00 0.208E-03 -.300E-03 0.267E-03
-.107E+02 0.216E+02 0.722E+02 0.105E+02 -.238E+02 -.774E+02 0.180E+00 0.222E+01 0.512E+01 0.134E-03 -.518E-04 0.473E-04
-.439E+02 -.398E+02 0.446E+02 0.468E+02 0.423E+02 -.487E+02 -.289E+01 -.263E+01 0.415E+01 0.107E-03 -.893E-04 0.840E-04
-.257E+02 -.422E+02 -.502E+02 0.262E+02 0.445E+02 0.553E+02 -.433E+00 -.231E+01 -.519E+01 0.817E-04 -.540E-04 0.880E-04
-.253E+02 0.735E+02 -.232E+02 0.281E+02 -.784E+02 0.244E+02 -.283E+01 0.483E+01 -.122E+01 0.107E-03 -.639E-04 0.218E-04
0.279E+02 0.266E+01 -.708E+02 -.298E+02 -.444E+00 0.756E+02 0.190E+01 -.225E+01 -.480E+01 0.579E-04 0.265E-05 0.527E-04
0.589E+02 0.415E+02 0.275E+02 -.634E+02 -.428E+02 -.307E+02 0.449E+01 0.123E+01 0.322E+01 0.231E-04 -.473E-04 0.194E-04
-.596E+02 0.804E+01 0.102E+01 0.644E+02 -.952E+01 -.989E+00 -.487E+01 0.146E+01 -.113E-01 -.161E-04 0.678E-04 0.384E-04
0.538E+01 -.379E+02 0.532E+02 -.602E+01 0.404E+02 -.579E+02 0.617E+00 -.255E+01 0.465E+01 0.340E-06 0.639E-04 0.165E-04
0.427E+01 -.463E+02 -.453E+02 -.477E+01 0.495E+02 0.494E+02 0.503E+00 -.330E+01 -.412E+01 0.207E-06 0.569E-04 0.529E-04
0.777E+02 -.153E+02 0.742E+01 -.834E+02 0.150E+02 -.803E+01 0.566E+01 0.361E+00 0.620E+00 -.441E-04 0.168E-05 0.342E-04
0.436E+01 -.561E+02 -.554E+02 -.327E+01 0.593E+02 0.600E+02 -.109E+01 -.304E+01 -.462E+01 0.447E-04 0.609E-05 0.701E-04
-.200E+01 -.531E+02 0.528E+02 0.412E+01 0.558E+02 -.573E+02 -.213E+01 -.260E+01 0.452E+01 0.299E-05 -.143E-04 0.807E-04
-.163E+03 0.129E+03 0.634E+02 0.189E+03 -.139E+03 -.842E+02 -.259E+02 0.993E+01 0.209E+02 0.807E-03 -.224E-03 0.315E-03
0.131E+03 0.163E+03 -.141E+02 -.154E+03 -.199E+03 0.173E+02 0.231E+02 0.354E+02 -.322E+01 -.626E-04 0.365E-03 0.273E-03
0.145E+03 0.565E+02 -.265E+02 -.163E+03 -.853E+02 0.278E+02 0.177E+02 0.288E+02 -.129E+01 0.223E-03 -.900E-04 0.290E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.601E+02 -.173E+02 0.284E-13 -.711E-13 -.107E-13 0.202E+02 0.601E+02 0.173E+02 0.292E-02 -.668E-03 0.312E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78261 10.18071 10.68676 -0.072508 -0.118595 0.048272
6.79981 10.97704 9.34028 -0.005648 0.008115 -0.036689
7.52088 12.08684 9.55253 0.057870 0.017638 0.060443
5.00119 7.65691 11.28630 -0.027371 0.018595 -0.022603
24.51961 10.17456 9.69659 0.024278 0.036660 0.064808
3.65164 11.87789 10.48644 -0.059428 -0.037678 -0.054327
6.76206 10.54394 8.33346 0.008694 -0.034486 -0.050630
8.07656 12.59264 8.75573 -0.027705 -0.052806 0.008039
7.59900 12.53300 10.54999 -0.011338 0.021567 -0.040637
5.54694 6.73422 11.51849 0.045224 -0.035768 -0.005583
4.64086 8.11039 12.22311 0.001586 -0.028901 0.025058
4.13013 7.41922 10.65699 0.013101 0.004328 -0.017420
25.59398 9.85332 9.70002 0.015859 -0.011593 0.014373
24.39558 10.71286 8.73100 -0.023858 0.031308 -0.034431
24.41945 10.87544 10.55868 0.001528 -0.035743 -0.051772
2.56206 11.80487 10.36766 0.002276 -0.006925 0.008692
3.87324 12.46666 11.38888 0.003378 0.063006 0.029721
4.07593 12.38201 9.60352 -0.007621 0.071335 0.021501
5.88919 8.53870 10.58116 0.002614 0.098363 0.049710
23.76788 9.04749 9.80011 -0.013765 -0.031966 0.002850
4.16495 10.54739 10.60328 0.072833 0.023548 -0.019375
-----------------------------------------------------------------------------------
total drift: -0.002801 0.001186 0.010064
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7237103817 eV
energy without entropy= -111.7052759363 energy(sigma->0) = -111.71756557
d Force = 0.3347580E-02[ 0.191E-02, 0.479E-02] d Energy = 0.3336341E-02 0.112E-04
d Force = 0.2540834E+01[ 0.258E+01, 0.251E+01] d Ewald = 0.2540872E+01-0.378E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.7678135E-02 (-0.5382326E+00)
number of electron 54.0000015 magnetization 1.7519498
augmentation part 2.3803547 magnetization 0.1116825
free energy = -0.111716024029E+03 energy without entropy= -0.111706286904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1463737E-02 (-0.1127778E-01)
number of electron 54.0000015 magnetization 1.7488175
augmentation part 2.3948192 magnetization 0.2907225
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3109
0.3109
free energy = -0.111717487767E+03 energy without entropy= -0.111685511897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8073086E-03 (-0.1292730E-02)
number of electron 54.0000015 magnetization 1.7476883
augmentation part 2.3847875 magnetization 0.1955685
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
1.0434 0.3961
free energy = -0.111718295075E+03 energy without entropy= -0.111697478358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2868052E-02 (-0.5456845E-03)
number of electron 54.0000016 magnetization 1.7513741
augmentation part 2.3767035 magnetization 0.0833039
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8003
1.4129 0.4940 0.4940
free energy = -0.111721163127E+03 energy without entropy= -0.111715412385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1721546E-02 (-0.5229798E-03)
number of electron 54.0000015 magnetization 1.7498053
augmentation part 2.3911615 magnetization 0.2555790
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9504
2.0689 0.9112 0.4108 0.4108
free energy = -0.111719441581E+03 energy without entropy= -0.111691674988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2976251E-03 (-0.2297105E-03)
number of electron 54.0000016 magnetization 1.7505658
augmentation part 2.3829494 magnetization 0.1623875
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0504
1.8129 1.8129 0.8102 0.4081 0.4081
free energy = -0.111719739206E+03 energy without entropy= -0.111702942425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 7) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1235252E-02 (-0.5148763E-04)
number of electron 54.0000015 magnetization 1.7511393
augmentation part 2.3835726 magnetization 0.1705469
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
2.0104 2.0104 1.0029 0.4092 0.4092 0.6776
free energy = -0.111720974458E+03 energy without entropy= -0.111703194867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2272293E-03 (-0.6100337E-04)
number of electron 54.0000015 magnetization 1.7507815
augmentation part 2.3847526 magnetization 0.1853852
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0149
2.2259 1.2566 1.2566 0.4084 0.4084 0.6767 0.8715
free energy = -0.111721201688E+03 energy without entropy= -0.111701535169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5050804E-04 (-0.3648916E-04)
number of electron 54.0000015 magnetization 1.7507174
augmentation part 2.3838435 magnetization 0.1744673
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
2.3079 1.7210 1.7210 0.8856 0.8856 0.4083 0.4083 0.6312
free energy = -0.111721252196E+03 energy without entropy= -0.111702959825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7336678E-04 (-0.3330148E-04)
number of electron 54.0000015 magnetization 1.7507811
augmentation part 2.3838176 magnetization 0.1737480
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
2.3695 2.2207 2.2207 1.0069 1.0069 0.4084 0.4084 0.6826 0.6372
free energy = -0.111721325562E+03 energy without entropy= -0.111703108101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 11) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.7392236E-04 (-0.5372863E-04)
number of electron 54.0000015 magnetization 1.7510014
augmentation part 2.3839604 magnetization 0.1754628
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
2.3144 2.3144 2.3965 1.1586 1.1586 0.4084 0.4084 0.8098 0.7177 0.6264
free energy = -0.111721251640E+03 energy without entropy= -0.111702835211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1668905E-03 (-0.1013634E-04)
number of electron 54.0000015 magnetization 1.7511990
augmentation part 2.3840079 magnetization 0.1767989
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
2.3428 2.3428 2.4420 1.3738 1.3738 0.4084 0.4084 0.8660 0.8660 0.6559
0.6162
free energy = -0.111721418531E+03 energy without entropy= -0.111702895832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 13) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7592881E-04 (-0.2278779E-05)
number of electron 54.0000015 magnetization 1.7513454
augmentation part 2.3838665 magnetization 0.1752612
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
2.3344 2.3344 2.4968 1.7267 1.1960 0.9485 0.9485 0.4084 0.4084 0.6747
0.6747 0.6161
free energy = -0.111721494459E+03 energy without entropy= -0.111703168880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5184978E-04 (-0.3289162E-06)
number of electron 54.0000015 magnetization 1.7515309
augmentation part 2.3838571 magnetization 0.1754045
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
2.3343 2.3343 2.5351 1.7476 1.5790 1.0638 1.0638 0.4084 0.4084 0.8083
0.7226 0.6212 0.6022
free energy = -0.111721546309E+03 energy without entropy= -0.111703224500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 15) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3087869E-04 (-0.1403224E-06)
number of electron 54.0000015 magnetization 1.7516870
augmentation part 2.3837984 magnetization 0.1750350
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
2.3382 2.3382 2.5047 2.2469 1.6408 1.1713 0.4084 0.4084 0.9144 0.9144
0.8027 0.7029 0.6246 0.5827
free energy = -0.111721577188E+03 energy without entropy= -0.111703321586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2100680E-04 (-0.8052388E-07)
number of electron 54.0000015 magnetization 1.7518347
augmentation part 2.3837867 magnetization 0.1751086
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
2.3373 2.3373 2.5793 2.4626 1.5906 1.2841 1.0375 1.0375 0.4084 0.4084
0.7631 0.7303 0.7303 0.6186 0.5904
free energy = -0.111721598195E+03 energy without entropy= -0.111703353645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 17) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1706725E-04 (-0.4150636E-07)
number of electron 54.0000015 magnetization 1.7520024
augmentation part 2.3837917 magnetization 0.1753417
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
2.3390 2.3390 2.8600 2.3567 1.6328 1.6328 1.0259 1.0259 0.4084 0.4084
0.9428 0.7746 0.7746 0.6308 0.6308 0.5682
free energy = -0.111721615262E+03 energy without entropy= -0.111703362034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 18) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1672305E-04 (-0.2711011E-07)
number of electron 54.0000015 magnetization 1.7521883
augmentation part 2.3838034 magnetization 0.1757052
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
2.3384 2.3384 3.2085 2.4506 1.8404 1.5263 1.0897 1.0897 0.4084 0.4084
1.0237 0.8992 0.8992 0.7159 0.6468 0.6277 0.5559
free energy = -0.111721631985E+03 energy without entropy= -0.111703358147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 19) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1628022E-04 (-0.2605842E-07)
number of electron 54.0000015 magnetization 1.7523128
augmentation part 2.3837971 magnetization 0.1757745
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
3.7185 2.3384 2.3384 2.5605 1.9358 1.4344 1.3333 1.1345 1.1345 0.4084
0.4084 0.9359 0.9359 0.7247 0.7247 0.6437 0.6232 0.5536
free energy = -0.111721648265E+03 energy without entropy= -0.111703381647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 20) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8866937E-05 (-0.1317923E-07)
number of electron 54.0000015 magnetization 1.7523128
augmentation part 2.3837971 magnetization 0.1757745
free energy = -0.111721657132E+03 energy without entropy= -0.111703389028E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3416 2 -59.1477 3 -59.4386 4 -59.9713 5 -59.2995
6 -60.0684 7 -42.6479 8 -42.5359 9 -42.6004 10 -42.2026
11 -42.2656 12 -42.1522 13 -42.2000 14 -41.5615 15 -41.5053
16 -42.3343 17 -42.3725 18 -42.3242 19 -81.0111 20 -79.7399
21 -81.0476
E-fermi : -4.5942 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 -25.8840 1.00000
2 -25.4044 1.00000
3 -24.4814 1.00000
4 -19.4189 1.00000
5 -17.4420 1.00000
6 -17.0964 1.00000
7 -15.7672 1.00000
8 -14.7698 1.00000
9 -13.3370 1.00000
10 -12.1622 1.00000
11 -11.9595 1.00000
12 -11.4183 1.00000
13 -11.3266 1.00000
14 -11.1120 1.00000
15 -10.8449 1.00000
16 -10.7482 1.00000
17 -10.4284 1.00000
18 -10.4079 1.00000
19 -9.5829 1.00000
20 -9.0720 1.00000
21 -8.1329 1.00000
22 -7.8760 1.00000
23 -7.8205 1.00000
24 -7.4121 1.00000
25 -7.1996 1.00000
26 -6.4943 1.00000
27 -5.4424 1.00000
28 -4.6966 0.87648
29 -2.1557 -0.00000
30 -0.7131 -0.00000
31 -0.5613 -0.00000
32 -0.3252 -0.00000
33 -0.2410 -0.00000
34 -0.1220 -0.00000
35 -0.0718 -0.00000
36 0.1564 -0.00000
37 0.1905 -0.00000
38 0.2379 -0.00000
39 0.2979 -0.00000
40 0.3220 -0.00000
41 0.3779 -0.00000
42 0.3875 -0.00000
43 0.4373 -0.00000
44 0.4793 -0.00000
45 0.4937 -0.00000
46 0.5540 -0.00000
47 0.5958 -0.00000
48 0.5992 -0.00000
49 0.6100 -0.00000
50 0.6467 -0.00000
51 0.6627 -0.00000
52 0.6785 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7913 1.00000
2 -25.3133 1.00000
3 -23.5804 1.00000
4 -19.3770 1.00000
5 -17.4127 1.00000
6 -17.0762 1.00000
7 -15.4384 1.00000
8 -14.6997 1.00000
9 -13.2263 1.00000
10 -12.1120 1.00000
11 -11.8933 1.00000
12 -11.3680 1.00000
13 -11.2924 1.00000
14 -11.0725 1.00000
15 -10.8290 1.00000
16 -10.3785 1.00000
17 -10.3121 1.00000
18 -10.0909 1.00000
19 -9.1496 1.00000
20 -8.8906 1.00000
21 -7.9656 1.00000
22 -7.7679 1.00000
23 -7.7370 1.00000
24 -7.3672 1.00000
25 -7.1038 1.00000
26 -5.0326 1.00409
27 -4.4903 0.11943
28 -3.1748 -0.00000
29 -2.0932 -0.00000
30 -0.6154 -0.00000
31 -0.4560 -0.00000
32 -0.2668 -0.00000
33 -0.1617 -0.00000
34 -0.0821 -0.00000
35 0.0752 -0.00000
36 0.1477 -0.00000
37 0.2044 -0.00000
38 0.2532 -0.00000
39 0.3020 -0.00000
40 0.3265 -0.00000
41 0.3786 -0.00000
42 0.3865 -0.00000
43 0.4483 -0.00000
44 0.4590 -0.00000
45 0.4789 -0.00000
46 0.5150 -0.00000
47 0.5552 -0.00000
48 0.5570 -0.00000
49 0.5648 -0.00000
50 0.6104 -0.00000
51 0.6187 -0.00000
52 0.6569 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.001 -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 -0.001 -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 38.319 -0.011 -0.011 -0.011 -0.020 -0.020 -0.021
-0.008 -0.011 4.355 -0.002 -0.002 8.124 -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 -0.020 8.124 -0.003 -0.003 15.167 -0.006 -0.006
-0.015 -0.020 -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 15.164
total augmentation occupancy for first ion, spin component: 1
9.029 -4.489 -1.591 -1.535 -1.676 0.628 0.490 0.663
-4.489 2.532 1.120 0.948 1.177 -0.400 -0.247 -0.422
-1.591 1.120 5.048 -0.397 -0.368 -1.598 0.124 0.184
-1.535 0.948 -0.397 2.584 -0.559 0.124 -0.580 0.188
-1.676 1.177 -0.368 -0.559 4.878 0.183 0.188 -1.518
0.628 -0.400 -1.598 0.124 0.183 0.532 -0.032 -0.077
0.490 -0.247 0.124 -0.580 0.188 -0.032 0.155 -0.055
0.663 -0.422 0.184 0.188 -1.518 -0.077 -0.055 0.499
total augmentation occupancy for first ion, spin component: 2
0.567 -0.358 0.016 -0.051 0.017 -0.012 -0.017 -0.011
-0.358 0.292 0.062 0.262 0.062 -0.001 -0.010 -0.003
0.016 0.062 0.150 0.148 0.056 -0.043 -0.002 -0.004
-0.051 0.262 0.148 0.570 0.149 -0.005 -0.051 -0.004
0.017 0.062 0.056 0.149 0.150 -0.005 -0.001 -0.043
-0.012 -0.001 -0.043 -0.005 -0.005 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 1067.01796 1774.27307 208.03234 217.54963 -344.27453 -322.21017
Hartree 1714.98992 2182.65436 1054.80562 112.71985 -276.03088 -233.18129
E(xc) -214.36666 -213.32269 -214.24623 0.77841 -0.02478 -0.31038
Local -3347.93639 -4498.13735 -1854.17835 -322.18686 617.03618 549.56819
n-local -85.84885 -84.11120 -94.93024 -1.67230 -3.10236 -1.61274
augment 13.09507 12.11824 16.37743 0.20613 0.67798 0.32041
Kinetic 848.46534 822.64974 879.82600 -7.63766 5.72441 7.49223
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6394532 -2.9316971 -3.3692812 -0.2427960 0.0060159 0.0662572
in kB -0.4859208 -0.3914249 -0.4498488 -0.0324169 0.0008032 0.0088463
external PRESSURE = -0.4423982 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.559E+02 -.801E+02 0.104E+03 0.565E+02 0.781E+02 -.558E+00 -.754E+00 0.194E+01 0.834E-04 0.440E-04 0.119E-03
-.477E+02 0.301E+02 0.798E+02 0.465E+02 -.319E+02 -.786E+02 0.117E+01 0.202E+01 -.911E+00 0.116E-03 -.103E-03 0.175E-03
-.123E+03 -.131E+03 0.143E+02 0.124E+03 0.131E+03 -.144E+02 -.456E+00 -.724E+00 -.746E-01 0.116E-03 -.120E-03 0.179E-03
0.695E+02 0.166E+03 -.843E+02 -.737E+02 -.170E+03 0.875E+02 0.414E+01 0.467E+01 -.319E+01 0.112E-03 -.179E-04 0.545E-04
-.510E+02 -.112E+03 0.108E+02 0.521E+02 0.116E+03 -.111E+02 -.109E+01 -.431E+01 0.351E+00 0.658E-05 0.155E-03 0.550E-04
0.112E+03 -.165E+03 0.306E+01 -.115E+03 0.171E+03 -.376E+01 0.286E+01 -.645E+01 0.620E+00 0.572E-04 -.927E-04 0.141E-03
-.107E+02 0.224E+02 0.723E+02 0.105E+02 -.249E+02 -.777E+02 0.213E+00 0.234E+01 0.520E+01 0.365E-04 -.267E-04 0.429E-04
-.448E+02 -.382E+02 0.448E+02 0.476E+02 0.406E+02 -.488E+02 -.297E+01 -.243E+01 0.413E+01 0.305E-04 -.379E-04 0.460E-04
-.256E+02 -.429E+02 -.498E+02 0.260E+02 0.454E+02 0.551E+02 -.445E+00 -.240E+01 -.521E+01 0.254E-04 -.308E-04 0.446E-04
-.259E+02 0.733E+02 -.223E+02 0.288E+02 -.780E+02 0.234E+02 -.286E+01 0.478E+01 -.113E+01 0.320E-04 0.157E-04 -.114E-05
0.277E+02 0.348E+01 -.705E+02 -.296E+02 -.139E+01 0.752E+02 0.190E+01 -.213E+01 -.478E+01 0.412E-04 0.968E-05 -.796E-05
0.586E+02 0.419E+02 0.271E+02 -.629E+02 -.431E+02 -.302E+02 0.446E+01 0.129E+01 0.314E+01 0.453E-04 0.734E-05 0.183E-04
-.596E+02 0.792E+01 0.838E+00 0.644E+02 -.939E+01 -.796E+00 -.487E+01 0.145E+01 -.316E-01 0.103E-04 0.319E-04 0.106E-04
0.537E+01 -.379E+02 0.533E+02 -.602E+01 0.405E+02 -.581E+02 0.612E+00 -.256E+01 0.468E+01 0.443E-05 0.413E-04 -.755E-06
0.421E+01 -.461E+02 -.456E+02 -.473E+01 0.494E+02 0.497E+02 0.489E+00 -.329E+01 -.415E+01 -.330E-05 0.460E-04 0.327E-04
0.777E+02 -.146E+02 0.776E+01 -.833E+02 0.142E+02 -.838E+01 0.564E+01 0.454E+00 0.651E+00 -.699E-05 0.287E-05 0.258E-04
0.430E+01 -.560E+02 -.553E+02 -.324E+01 0.591E+02 0.600E+02 -.111E+01 -.302E+01 -.463E+01 0.151E-04 -.553E-05 0.330E-04
-.211E+01 -.529E+02 0.528E+02 0.420E+01 0.555E+02 -.572E+02 -.212E+01 -.257E+01 0.450E+01 0.994E-05 -.138E-04 0.377E-04
-.160E+03 0.128E+03 0.646E+02 0.185E+03 -.138E+03 -.858E+02 -.257E+02 0.948E+01 0.214E+02 0.201E-03 0.715E-04 0.726E-04
0.130E+03 0.163E+03 -.140E+02 -.153E+03 -.199E+03 0.173E+02 0.229E+02 0.354E+02 -.323E+01 -.141E-04 0.158E-03 0.102E-03
0.144E+03 0.559E+02 -.275E+02 -.161E+03 -.846E+02 0.287E+02 0.176E+02 0.287E+02 -.127E+01 0.192E-03 0.559E-04 0.216E-03
-----------------------------------------------------------------------------------------------
-.198E+02 -.600E+02 -.180E+02 0.000E+00 0.128E-12 -.497E-13 0.198E+02 0.600E+02 0.180E+02 0.111E-02 0.192E-03 0.140E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77760 10.19198 10.69868 -0.122481 -0.144803 -0.032583
6.80710 10.97051 9.34780 -0.093206 0.193567 0.263279
7.52042 12.08798 9.55057 0.204170 -0.094051 -0.189832
5.00723 7.65577 11.28065 -0.079306 -0.081803 0.001931
24.51865 10.17569 9.69427 0.026804 -0.093066 0.078814
3.64016 11.89169 10.48984 -0.018390 -0.127753 -0.079244
6.76638 10.52702 8.35399 0.043700 -0.135743 -0.267457
8.09756 12.56572 8.74577 -0.129408 -0.047447 0.121209
7.59899 12.54609 10.53887 -0.022553 0.069936 0.043525
5.56478 6.73327 11.49906 0.007423 0.047019 0.005476
4.64219 8.09458 12.22752 0.077533 -0.049231 -0.091615
4.13175 7.40545 10.65642 0.095723 0.066052 0.014670
25.59351 9.85626 9.70172 0.015699 -0.023376 0.010462
24.39606 10.71238 8.72978 -0.043662 0.059108 -0.057418
24.42080 10.87136 10.55878 -0.025447 -0.002960 -0.031337
2.55115 11.80369 10.36561 0.038640 0.060063 0.036219
3.86333 12.47790 11.39431 -0.047970 0.076288 -0.004881
4.06612 12.39482 9.60468 -0.035821 0.049853 0.076523
5.88286 8.54944 10.57364 -0.072017 0.093380 0.136577
23.76916 9.04394 9.79852 0.030529 0.048088 -0.002047
4.15769 10.56057 10.61051 0.150040 0.036880 -0.032272
-----------------------------------------------------------------------------------
total drift: -0.004138 0.008693 -0.003338
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7216571322 eV
energy without entropy= -111.7033890278 energy(sigma->0) = -111.71556776
d Force =-0.2111492E-02[-0.804E-02, 0.381E-02] d Energy =-0.2053250E-02-0.582E-04
d Force = 0.5288516E+01[ 0.543E+01, 0.515E+01] d Ewald = 0.5288866E+01-0.350E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8063108E-04 (-0.2473780E+00)
number of electron 54.0000012 magnetization 1.7485993
augmentation part 2.3880682 magnetization 0.2246163
free energy = -0.111721728896E+03 energy without entropy= -0.111697541610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1486442E-02 (-0.5528518E-02)
number of electron 54.0000012 magnetization 1.7507527
augmentation part 2.3786234 magnetization 0.0945396
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3040
0.3040
free energy = -0.111720242454E+03 energy without entropy= -0.111716193738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1696815E-02 (-0.6636172E-03)
number of electron 54.0000012 magnetization 1.7532154
augmentation part 2.3833532 magnetization 0.1348929
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6120
0.6120 0.6120
free energy = -0.111721939269E+03 energy without entropy= -0.111708900224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2454683E-02 (-0.5069383E-03)
number of electron 54.0000011 magnetization 1.7503555
augmentation part 2.3973670 magnetization 0.3192997
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6595
1.2396 0.3694 0.3694
free energy = -0.111724393952E+03 energy without entropy= -0.111691063840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3988816E-02 (-0.3097587E-03)
number of electron 54.0000012 magnetization 1.7505118
augmentation part 2.3839819 magnetization 0.1612689
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8875
2.0267 0.8032 0.3601 0.3601
free energy = -0.111720405136E+03 energy without entropy= -0.111704116150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3513580E-02 (-0.1054814E-03)
number of electron 54.0000012 magnetization 1.7504917
augmentation part 2.3852259 magnetization 0.1712442
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9580
1.9966 1.3061 0.7647 0.3613 0.3613
free energy = -0.111723918716E+03 energy without entropy= -0.111706271661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1032459E-03 (-0.2115807E-04)
number of electron 54.0000012 magnetization 1.7500025
augmentation part 2.3862744 magnetization 0.1807969
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0627
2.0064 2.0064 0.3603 0.3603 0.9359 0.7071
free energy = -0.111724021962E+03 energy without entropy= -0.111705044583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 8) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4504392E-04 (-0.2186633E-04)
number of electron 54.0000012 magnetization 1.7501949
augmentation part 2.3851503 magnetization 0.1688846
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
2.2082 1.2166 1.2166 0.3599 0.3599 0.8196 0.6520
free energy = -0.111724067006E+03 energy without entropy= -0.111706724835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7699754E-04 (-0.1933424E-04)
number of electron 54.0000012 magnetization 1.7502504
augmentation part 2.3858038 magnetization 0.1767247
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0512
2.2801 1.5349 1.5349 0.3599 0.3599 0.8390 0.8390 0.6619
free energy = -0.111724144004E+03 energy without entropy= -0.111705760747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 10) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4596090E-04 (-0.1216615E-04)
number of electron 54.0000012 magnetization 1.7502013
augmentation part 2.3859908 magnetization 0.1787383
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
2.1944 2.1944 2.3344 0.3599 0.3599 0.9340 0.9340 0.6639 0.6639
free energy = -0.111724189965E+03 energy without entropy= -0.111705552526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3868305E-04 (-0.2533073E-04)
number of electron 54.0000012 magnetization 1.7501160
augmentation part 2.3857435 magnetization 0.1757210
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
2.3195 2.3195 2.3766 1.0763 1.0763 0.3599 0.3599 0.7979 0.6993 0.6439
free energy = -0.111724151282E+03 energy without entropy= -0.111705883400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6613395E-04 (-0.7590773E-05)
number of electron 54.0000012 magnetization 1.7499910
augmentation part 2.3857579 magnetization 0.1760318
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
2.3851 2.3851 2.4443 1.3358 1.3358 0.3599 0.3599 0.8253 0.8253 0.6668
0.6228
free energy = -0.111724217416E+03 energy without entropy= -0.111705880536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 13) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3812846E-04 (-0.2820861E-05)
number of electron 54.0000012 magnetization 1.7499315
augmentation part 2.3857986 magnetization 0.1763524
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
2.3719 2.3719 2.4910 1.6265 1.2311 0.3599 0.3599 0.8411 0.8411 0.6834
0.6834 0.6154
free energy = -0.111724255544E+03 energy without entropy= -0.111705877010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4068339E-04 (-0.4253788E-06)
number of electron 54.0000012 magnetization 1.7498506
augmentation part 2.3858185 magnetization 0.1763737
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
2.3720 2.3720 2.5012 1.5186 1.5186 0.3599 0.3599 1.0096 1.0096 0.7240
0.7240 0.6271 0.5655
free energy = -0.111724296227E+03 energy without entropy= -0.111705907394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 15) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1430834E-04 (-0.1094788E-06)
number of electron 54.0000012 magnetization 1.7497766
augmentation part 2.3858399 magnetization 0.1763168
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
2.3744 2.3744 2.5086 1.7630 1.7630 0.3599 0.3599 1.0270 0.8866 0.8866
0.7159 0.7159 0.6281 0.5674
free energy = -0.111724310536E+03 energy without entropy= -0.111705916607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1152560E-04 (-0.5973122E-07)
number of electron 54.0000012 magnetization 1.7496977
augmentation part 2.3858526 magnetization 0.1763478
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
2.3716 2.3716 2.5708 2.2560 1.4985 1.2451 0.3599 0.3599 0.9967 0.9967
0.7589 0.7589 0.6789 0.6232 0.5618
free energy = -0.111724322061E+03 energy without entropy= -0.111705913005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9767213E-05 (-0.2724376E-07)
number of electron 54.0000012 magnetization 1.7496977
augmentation part 2.3858526 magnetization 0.1763478
free energy = -0.111724331829E+03 energy without entropy= -0.111705932777E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3507 2 -59.1629 3 -59.4481 4 -59.9717 5 -59.2905
6 -60.0678 7 -42.6123 8 -42.5761 9 -42.5799 10 -42.2317
11 -42.2922 12 -42.1809 13 -42.1897 14 -41.5453 15 -41.4713
16 -42.3403 17 -42.3732 18 -42.3349 19 -81.0217 20 -79.7257
21 -81.0657
E-fermi : -4.5840 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 -25.9112 1.00000
2 -25.4278 1.00000
3 -24.4840 1.00000
4 -19.4304 1.00000
5 -17.4579 1.00000
6 -17.1167 1.00000
7 -15.7443 1.00000
8 -14.7741 1.00000
9 -13.3504 1.00000
10 -12.1755 1.00000
11 -11.9780 1.00000
12 -11.4364 1.00000
13 -11.3445 1.00000
14 -11.1328 1.00000
15 -10.8667 1.00000
16 -10.7468 1.00000
17 -10.4314 1.00000
18 -10.3884 1.00000
19 -9.5740 1.00000
20 -9.0776 1.00000
21 -8.1432 1.00000
22 -7.8852 1.00000
23 -7.8246 1.00000
24 -7.4328 1.00000
25 -7.2179 1.00000
26 -6.4779 1.00000
27 -5.4234 1.00000
28 -4.6856 0.87455
29 -2.1641 -0.00000
30 -0.7163 -0.00000
31 -0.5712 -0.00000
32 -0.3345 -0.00000
33 -0.2434 -0.00000
34 -0.1245 -0.00000
35 -0.0858 -0.00000
36 0.1199 -0.00000
37 0.1560 -0.00000
38 0.2050 -0.00000
39 0.2591 -0.00000
40 0.2931 -0.00000
41 0.3031 -0.00000
42 0.3613 -0.00000
43 0.4053 -0.00000
44 0.4480 -0.00000
45 0.4571 -0.00000
46 0.5034 -0.00000
47 0.5229 -0.00000
48 0.5506 -0.00000
49 0.5709 -0.00000
50 0.5956 -0.00000
51 0.6031 -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 -25.8190 1.00000
2 -25.3375 1.00000
3 -23.5868 1.00000
4 -19.3889 1.00000
5 -17.4287 1.00000
6 -17.0965 1.00000
7 -15.4160 1.00000
8 -14.7036 1.00000
9 -13.2411 1.00000
10 -12.1254 1.00000
11 -11.9115 1.00000
12 -11.3890 1.00000
13 -11.3069 1.00000
14 -11.0940 1.00000
15 -10.8511 1.00000
16 -10.3798 1.00000
17 -10.2923 1.00000
18 -10.0905 1.00000
19 -9.1415 1.00000
20 -8.9006 1.00000
21 -7.9754 1.00000
22 -7.7794 1.00000
23 -7.7407 1.00000
24 -7.3887 1.00000
25 -7.1218 1.00000
26 -5.0162 1.00459
27 -4.4806 0.12086
28 -3.1622 -0.00000
29 -2.1011 -0.00000
30 -0.6126 -0.00000
31 -0.4567 -0.00000
32 -0.2599 -0.00000
33 -0.1483 -0.00000
34 -0.0643 -0.00000
35 0.0984 -0.00000
36 0.2073 -0.00000
37 0.2469 -0.00000
38 0.2960 -0.00000
39 0.3265 -0.00000
40 0.3823 -0.00000
41 0.4030 -0.00000
42 0.4396 -0.00000
43 0.4900 -0.00000
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46 0.5734 -0.00000
47 0.6049 -0.00000
48 0.6180 -0.00000
49 0.6293 -0.00000
50 0.6711 -0.00000
51 0.6796 -0.00000
52 0.7170 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.011 -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 8.109 -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 8.109 -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
9.078 -4.518 -1.592 -1.517 -1.696 0.629 0.482 0.671
-4.518 2.548 1.121 0.936 1.189 -0.401 -0.242 -0.426
-1.592 1.121 5.083 -0.427 -0.370 -1.611 0.135 0.185
-1.517 0.936 -0.427 2.589 -0.560 0.134 -0.582 0.189
-1.696 1.189 -0.370 -0.560 4.900 0.184 0.189 -1.527
0.629 -0.401 -1.611 0.134 0.184 0.537 -0.035 -0.077
0.482 -0.242 0.135 -0.582 0.189 -0.035 0.155 -0.056
0.671 -0.426 0.185 0.189 -1.527 -0.077 -0.056 0.502
total augmentation occupancy for first ion, spin component: 2
0.567 -0.359 0.016 -0.051 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
-0.051 0.260 0.147 0.565 0.150 -0.005 -0.051 -0.004
0.016 0.063 0.057 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 -0.051 -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 1068.88311 1774.59514 209.46175 218.91705 -348.56802 -321.23742
Hartree 1716.03896 2182.86862 1056.74071 113.72550 -278.13634 -232.56504
E(xc) -214.41145 -213.37015 -214.28903 0.77746 -0.02826 -0.30826
Local -3350.63764 -4498.69523 -1857.66037 -324.53182 623.03691 548.11541
n-local -85.89679 -84.17038 -95.02632 -1.65961 -3.18206 -1.58515
augment 13.09881 12.13175 16.38877 0.20192 0.69896 0.29865
Kinetic 848.65404 822.91467 880.11262 -7.57293 6.10874 7.28281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3268031 -2.7814380 -3.3277262 -0.1424339 -0.0700760 0.0010150
in kB -0.4441774 -0.3713631 -0.4443006 -0.0190170 -0.0093562 0.0001355
external PRESSURE = -0.4199470 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.553E+02 -.783E+02 0.105E+03 0.559E+02 0.764E+02 -.455E+00 -.784E+00 0.189E+01 -.324E-03 0.979E-04 -.333E-03
-.470E+02 0.299E+02 0.809E+02 0.456E+02 -.317E+02 -.798E+02 0.129E+01 0.194E+01 -.973E+00 -.371E-03 0.195E-03 -.358E-03
-.124E+03 -.130E+03 0.136E+02 0.125E+03 0.131E+03 -.136E+02 -.575E+00 -.644E+00 -.181E-02 -.324E-03 0.281E-03 -.428E-03
0.703E+02 0.166E+03 -.844E+02 -.745E+02 -.170E+03 0.876E+02 0.422E+01 0.469E+01 -.319E+01 -.379E-03 -.481E-04 -.114E-03
-.516E+02 -.112E+03 0.106E+02 0.528E+02 0.116E+03 -.109E+02 -.113E+01 -.427E+01 0.307E+00 -.476E-04 -.361E-03 -.802E-04
0.112E+03 -.165E+03 0.280E+01 -.115E+03 0.171E+03 -.349E+01 0.282E+01 -.644E+01 0.635E+00 -.212E-03 0.155E-03 -.273E-03
-.107E+02 0.218E+02 0.722E+02 0.105E+02 -.242E+02 -.775E+02 0.190E+00 0.225E+01 0.515E+01 -.115E-03 0.687E-04 -.648E-04
-.442E+02 -.393E+02 0.447E+02 0.471E+02 0.418E+02 -.488E+02 -.292E+01 -.257E+01 0.414E+01 -.976E-04 0.886E-04 -.880E-04
-.257E+02 -.424E+02 -.500E+02 0.261E+02 0.448E+02 0.552E+02 -.436E+00 -.234E+01 -.520E+01 -.676E-04 0.565E-04 -.127E-03
-.255E+02 0.735E+02 -.229E+02 0.284E+02 -.783E+02 0.241E+02 -.284E+01 0.481E+01 -.119E+01 -.128E-03 0.558E-04 -.182E-04
0.279E+02 0.292E+01 -.707E+02 -.297E+02 -.751E+00 0.755E+02 0.190E+01 -.221E+01 -.479E+01 -.725E-04 -.244E-04 -.567E-04
0.588E+02 0.416E+02 0.274E+02 -.632E+02 -.429E+02 -.306E+02 0.448E+01 0.125E+01 0.319E+01 -.310E-04 0.345E-04 -.944E-05
-.596E+02 0.800E+01 0.958E+00 0.644E+02 -.948E+01 -.927E+00 -.487E+01 0.146E+01 -.178E-01 -.159E-04 -.843E-04 -.218E-04
0.538E+01 -.379E+02 0.533E+02 -.602E+01 0.405E+02 -.580E+02 0.616E+00 -.255E+01 0.466E+01 -.776E-05 -.858E-04 0.888E-05
0.425E+01 -.462E+02 -.454E+02 -.476E+01 0.495E+02 0.495E+02 0.499E+00 -.330E+01 -.413E+01 -.504E-05 -.890E-04 -.555E-04
0.777E+02 -.151E+02 0.753E+01 -.834E+02 0.147E+02 -.814E+01 0.565E+01 0.391E+00 0.630E+00 0.642E-04 -.643E-05 -.357E-04
0.434E+01 -.561E+02 -.554E+02 -.326E+01 0.592E+02 0.600E+02 -.109E+01 -.303E+01 -.462E+01 -.585E-04 -.197E-04 -.957E-04
-.203E+01 -.530E+02 0.528E+02 0.414E+01 0.557E+02 -.573E+02 -.213E+01 -.259E+01 0.451E+01 -.139E-04 0.725E-05 -.768E-04
-.162E+03 0.129E+03 0.638E+02 0.188E+03 -.139E+03 -.848E+02 -.258E+02 0.978E+01 0.210E+02 -.939E-03 0.172E-03 -.332E-03
0.131E+03 0.163E+03 -.141E+02 -.154E+03 -.199E+03 0.173E+02 0.230E+02 0.354E+02 -.322E+01 0.849E-04 -.451E-03 -.184E-03
0.145E+03 0.563E+02 -.269E+02 -.162E+03 -.851E+02 0.281E+02 0.177E+02 0.288E+02 -.128E+01 -.479E-03 0.303E-03 -.320E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.601E+02 -.175E+02 -.142E-12 0.128E-12 -.568E-13 0.201E+02 0.601E+02 0.175E+02 -.354E-02 0.345E-03 -.306E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.78100 10.18434 10.69060 -0.088242 -0.128177 0.022432
6.80215 10.97494 9.34270 -0.034215 0.067189 0.060728
7.52073 12.08721 9.55190 0.103285 -0.018561 -0.018128
5.00313 7.65655 11.28448 -0.044314 -0.013544 -0.015182
24.51930 10.17493 9.69584 0.024488 -0.005818 0.068778
3.64795 11.88233 10.48754 -0.044746 -0.066853 -0.061602
6.76345 10.53850 8.34006 0.019892 -0.066238 -0.120469
8.08332 12.58397 8.75253 -0.058411 -0.050442 0.041830
7.59900 12.53721 10.54641 -0.015144 0.037418 -0.013100
5.55268 6.73391 11.51224 0.033594 -0.009706 -0.002051
4.64129 8.10530 12.22453 0.025627 -0.035525 -0.012092
4.13065 7.41479 10.65681 0.039354 0.024173 -0.007220
25.59382 9.85426 9.70056 0.015760 -0.015272 0.013166
24.39574 10.71270 8.73061 -0.030355 0.040512 -0.041842
24.41988 10.87413 10.55872 -0.007236 -0.025057 -0.045236
2.55855 11.80449 10.36700 0.013345 0.014678 0.017331
3.87005 12.47028 11.39063 -0.013385 0.067426 0.018484
4.07277 12.38613 9.60389 -0.016854 0.064584 0.039123
5.88715 8.54216 10.57874 -0.021250 0.096937 0.077404
23.76829 9.04634 9.79960 0.000327 -0.005859 0.001278
4.16261 10.55163 10.60560 0.098479 0.028132 -0.023632
-----------------------------------------------------------------------------------
total drift: -0.000686 0.000530 0.008032
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7243318286 eV
energy without entropy= -111.7059327767 energy(sigma->0) = -111.71819881
d Force = 0.2712650E-02[-0.254E-04, 0.545E-02] d Energy = 0.2674696E-02 0.380E-04
d Force =-0.3616566E+01[-0.355E+01,-0.368E+01] d Ewald =-0.3616678E+01 0.112E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1233389E-02 (-0.1823613E-01)
number of electron 54.0000014 magnetization 1.7494025
augmentation part 2.3863100 magnetization 0.1785937
free energy = -0.111725555451E+03 energy without entropy= -0.111706822672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2219432E-03 (-0.3878359E-03)
number of electron 54.0000014 magnetization 1.7491010
augmentation part 2.3861358 magnetization 0.1791502
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
1.0097
free energy = -0.111725777394E+03 energy without entropy= -0.111707020278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.5254405E-04 (-0.1516530E-04)
number of electron 54.0000014 magnetization 1.7493493
augmentation part 2.3853805 magnetization 0.1700695
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6934
1.0029 0.3838
free energy = -0.111725724850E+03 energy without entropy= -0.111708102940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2615239E-04 (-0.9840156E-05)
number of electron 54.0000014 magnetization 1.7492756
augmentation part 2.3863943 magnetization 0.1796105
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0261
1.8664 0.8940 0.3180
free energy = -0.111725751002E+03 energy without entropy= -0.111706752625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1575531E-04 (-0.4671930E-05)
number of electron 54.0000014 magnetization 1.7488616
augmentation part 2.3870943 magnetization 0.1876299
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0225
2.1609 0.9552 0.4868 0.4868
free energy = -0.111725766758E+03 energy without entropy= -0.111705881054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4898147E-04 (-0.5249853E-05)
number of electron 54.0000014 magnetization 1.7489409
augmentation part 2.3855171 magnetization 0.1687558
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0005
2.3631 0.9220 0.9220 0.3977 0.3977
free energy = -0.111725717776E+03 energy without entropy= -0.111708158888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4665884E-04 (-0.1495129E-05)
number of electron 54.0000014 magnetization 1.7489005
augmentation part 2.3860322 magnetization 0.1752929
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9901
2.2869 1.0928 1.0928 0.6643 0.4020 0.4020
free energy = -0.111725764435E+03 energy without entropy= -0.111707377241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1791120E-04 (-0.1192263E-05)
number of electron 54.0000014 magnetization 1.7488921
augmentation part 2.3861383 magnetization 0.1767546
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
2.2642 0.8264 0.8264 0.4035 0.4035 0.6873 0.6873
free energy = -0.111725782346E+03 energy without entropy= -0.111707220057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1276536E-05 (-0.1142846E-06)
number of electron 54.0000014 magnetization 1.7488921
augmentation part 2.3861383 magnetization 0.1767546
free energy = -0.111725783623E+03 energy without entropy= -0.111707290778E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3475 2 -59.1601 3 -59.4404 4 -59.9807 5 -59.2872
6 -60.0731 7 -42.5957 8 -42.5812 9 -42.5789 10 -42.2288
11 -42.2971 12 -42.1929 13 -42.1858 14 -41.5374 15 -41.4777
16 -42.3508 17 -42.3579 18 -42.3356 19 -81.0318 20 -79.7210
21 -81.0697
E-fermi : -4.5810 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 -25.9200 1.00000
2 -25.4358 1.00000
3 -24.4747 1.00000
4 -19.4236 1.00000
5 -17.4654 1.00000
6 -17.1236 1.00000
7 -15.7429 1.00000
8 -14.7680 1.00000
9 -13.3515 1.00000
10 -12.1842 1.00000
11 -11.9746 1.00000
12 -11.4364 1.00000
13 -11.3485 1.00000
14 -11.1366 1.00000
15 -10.8726 1.00000
16 -10.7413 1.00000
17 -10.4265 1.00000
18 -10.3855 1.00000
19 -9.5687 1.00000
20 -9.0761 1.00000
21 -8.1493 1.00000
22 -7.8926 1.00000
23 -7.8258 1.00000
24 -7.4290 1.00000
25 -7.2258 1.00000
26 -6.4750 1.00000
27 -5.4207 1.00000
28 -4.6825 0.87413
29 -2.1575 -0.00000
30 -0.7191 -0.00000
31 -0.5750 -0.00000
32 -0.3403 -0.00000
33 -0.2481 -0.00000
34 -0.1278 -0.00000
35 -0.0864 -0.00000
36 0.1180 -0.00000
37 0.1487 -0.00000
38 0.2039 -0.00000
39 0.2567 -0.00000
40 0.2870 -0.00000
41 0.3044 -0.00000
42 0.3499 -0.00000
43 0.4017 -0.00000
44 0.4445 -0.00000
45 0.4484 -0.00000
46 0.5048 -0.00000
47 0.5268 -0.00000
48 0.5440 -0.00000
49 0.5671 -0.00000
50 0.5886 -0.00000
51 0.6135 -0.00000
52 0.6258 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8281 1.00000
2 -25.3455 1.00000
3 -23.5775 1.00000
4 -19.3822 1.00000
5 -17.4363 1.00000
6 -17.1034 1.00000
7 -15.4149 1.00000
8 -14.6974 1.00000
9 -13.2431 1.00000
10 -12.1343 1.00000
11 -11.9084 1.00000
12 -11.3891 1.00000
13 -11.3102 1.00000
14 -11.0981 1.00000
15 -10.8570 1.00000
16 -10.3748 1.00000
17 -10.2897 1.00000
18 -10.0862 1.00000
19 -9.1364 1.00000
20 -8.8979 1.00000
21 -7.9836 1.00000
22 -7.7864 1.00000
23 -7.7411 1.00000
24 -7.3857 1.00000
25 -7.1296 1.00000
26 -5.0135 1.00457
27 -4.4778 0.12130
28 -3.1594 -0.00000
29 -2.0944 -0.00000
30 -0.6092 -0.00000
31 -0.4606 -0.00000
32 -0.2522 -0.00000
33 -0.1464 -0.00000
34 -0.0604 -0.00000
35 0.0940 -0.00000
36 0.1968 -0.00000
37 0.2389 -0.00000
38 0.2920 -0.00000
39 0.3308 -0.00000
40 0.3732 -0.00000
41 0.4145 -0.00000
42 0.4372 -0.00000
43 0.4848 -0.00000
44 0.5104 -0.00000
45 0.5213 -0.00000
46 0.5714 -0.00000
47 0.6044 -0.00000
48 0.6182 -0.00000
49 0.6214 -0.00000
50 0.6628 -0.00000
51 0.6750 -0.00000
52 0.7042 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.733 27.539 -0.001 0.011 -0.001 -0.003 0.020 -0.002
27.539 38.437 -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 0.009 -0.001
0.020 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 27.456 -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 8.126 -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 8.126 -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 15.166
total augmentation occupancy for first ion, spin component: 1
9.119 -4.543 -1.618 -1.519 -1.710 0.639 0.483 0.676
-4.543 2.563 1.136 0.938 1.197 -0.407 -0.243 -0.429
-1.618 1.136 5.117 -0.418 -0.381 -1.623 0.132 0.189
-1.519 0.938 -0.418 2.588 -0.555 0.131 -0.582 0.187
-1.710 1.197 -0.381 -0.555 4.915 0.189 0.187 -1.532
0.639 -0.407 -1.623 0.131 0.189 0.542 -0.034 -0.079
0.483 -0.243 0.132 -0.582 0.187 -0.034 0.155 -0.055
0.676 -0.429 0.189 0.187 -1.532 -0.079 -0.055 0.504
total augmentation occupancy for first ion, spin component: 2
0.567 -0.358 0.016 -0.050 0.016 -0.012 -0.018 -0.011
-0.358 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 0.565 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 1069.16213 1775.15859 208.37614 218.08267 -347.83707 -321.06050
Hartree 1716.17863 2182.95257 1056.23153 113.41324 -277.76089 -232.55858
E(xc) -214.40994 -213.37083 -214.28784 0.77682 -0.02620 -0.31056
Local -3351.01959 -4499.31095 -1856.15895 -323.42536 621.92572 548.01077
n-local -85.89570 -84.10274 -95.03302 -1.67557 -3.18535 -1.54314
augment 13.10471 12.13312 16.39436 0.20402 0.70416 0.28456
Kinetic 848.64314 822.86546 880.10518 -7.54193 6.13186 7.16950
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2924653 -2.7306340 -3.4284498 -0.1661055 -0.0477715 -0.0079400
in kB -0.4395928 -0.3645800 -0.4577487 -0.0221775 -0.0063782 -0.0010601
external PRESSURE = -0.4206405 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.557E+02 -.786E+02 0.105E+03 0.563E+02 0.767E+02 -.412E+00 -.670E+00 0.189E+01 -.129E-02 -.213E-02 0.215E-03
-.469E+02 0.299E+02 0.806E+02 0.456E+02 -.317E+02 -.796E+02 0.128E+01 0.192E+01 -.100E+01 0.360E-03 -.134E-02 0.839E-03
-.124E+03 -.130E+03 0.137E+02 0.125E+03 0.131E+03 -.137E+02 -.582E+00 -.662E+00 0.519E-02 0.959E-03 -.492E-03 -.756E-04
0.700E+02 0.166E+03 -.842E+02 -.743E+02 -.170E+03 0.874E+02 0.423E+01 0.470E+01 -.319E+01 -.112E-02 -.241E-02 -.433E-04
-.515E+02 -.112E+03 0.107E+02 0.527E+02 0.116E+03 -.110E+02 -.113E+01 -.428E+01 0.269E+00 0.200E-03 -.447E-03 0.448E-02
0.113E+03 -.165E+03 0.291E+01 -.115E+03 0.171E+03 -.358E+01 0.287E+01 -.642E+01 0.669E+00 -.207E-02 -.120E-02 -.607E-04
-.107E+02 0.219E+02 0.721E+02 0.106E+02 -.243E+02 -.773E+02 0.189E+00 0.226E+01 0.512E+01 -.159E-04 -.481E-03 -.165E-03
-.444E+02 -.391E+02 0.448E+02 0.472E+02 0.416E+02 -.489E+02 -.294E+01 -.255E+01 0.416E+01 0.134E-03 -.684E-04 0.490E-04
-.256E+02 -.425E+02 -.500E+02 0.260E+02 0.449E+02 0.552E+02 -.428E+00 -.236E+01 -.520E+01 0.614E-04 -.733E-04 0.247E-04
-.256E+02 0.734E+02 -.227E+02 0.285E+02 -.782E+02 0.239E+02 -.285E+01 0.480E+01 -.118E+01 -.232E-03 -.201E-03 -.575E-04
0.278E+02 0.308E+01 -.707E+02 -.297E+02 -.921E+00 0.755E+02 0.189E+01 -.219E+01 -.480E+01 -.224E-03 -.371E-03 -.321E-04
0.588E+02 0.417E+02 0.274E+02 -.632E+02 -.430E+02 -.306E+02 0.449E+01 0.126E+01 0.319E+01 -.873E-04 -.290E-03 0.234E-04
-.596E+02 0.799E+01 0.951E+00 0.644E+02 -.947E+01 -.925E+00 -.487E+01 0.146E+01 -.183E-01 -.469E-04 -.390E-04 0.196E-03
0.540E+01 -.378E+02 0.532E+02 -.604E+01 0.404E+02 -.579E+02 0.616E+00 -.254E+01 0.464E+01 0.197E-03 0.576E-04 0.304E-03
0.426E+01 -.463E+02 -.455E+02 -.478E+01 0.496E+02 0.496E+02 0.501E+00 -.331E+01 -.415E+01 -.119E-03 -.161E-03 0.167E-03
0.778E+02 -.150E+02 0.754E+01 -.834E+02 0.146E+02 -.816E+01 0.567E+01 0.399E+00 0.631E+00 -.162E-03 -.169E-03 0.749E-05
0.434E+01 -.561E+02 -.553E+02 -.329E+01 0.591E+02 0.598E+02 -.109E+01 -.302E+01 -.460E+01 -.371E-03 -.682E-04 0.237E-04
-.207E+01 -.531E+02 0.527E+02 0.418E+01 0.557E+02 -.572E+02 -.213E+01 -.259E+01 0.450E+01 -.466E-03 -.716E-04 0.140E-04
-.161E+03 0.129E+03 0.637E+02 0.187E+03 -.139E+03 -.847E+02 -.258E+02 0.977E+01 0.211E+02 -.182E-02 -.543E-04 -.224E-03
0.131E+03 0.163E+03 -.140E+02 -.154E+03 -.199E+03 0.172E+02 0.230E+02 0.354E+02 -.319E+01 0.490E-03 -.599E-03 0.130E-02
0.145E+03 0.559E+02 -.270E+02 -.162E+03 -.846E+02 0.282E+02 0.176E+02 0.287E+02 -.128E+01 -.182E-02 -.143E-02 0.977E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.601E+02 -.175E+02 -.284E-13 -.142E-12 0.249E-13 0.201E+02 0.601E+02 0.175E+02 -.745E-02 -.120E-01 0.796E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77906 10.18452 10.69281 -0.051863 -0.047709 0.002348
6.80289 10.97474 9.34469 -0.050665 0.041133 0.033563
7.52198 12.08716 9.55135 0.082235 -0.048009 -0.002437
5.00354 7.65619 11.28338 -0.005988 -0.032101 0.001960
24.51946 10.17503 9.69634 0.017619 -0.027838 0.013314
3.64552 11.88370 10.48730 0.008329 -0.030033 -0.006605
6.76440 10.53492 8.34184 0.025552 -0.047129 -0.075385
8.08596 12.57899 8.75145 -0.041167 -0.027565 0.019680
7.59880 12.53980 10.54445 -0.010476 0.042796 -0.006189
5.55599 6.73364 11.50908 0.018651 0.016194 -0.006846
4.64183 8.10230 12.22508 0.029843 -0.036828 -0.022068
4.13141 7.41288 10.65662 0.031386 0.028008 -0.018204
25.59395 9.85454 9.70100 0.016703 -0.016006 0.008109
24.39543 10.71315 8.72988 -0.023532 0.022563 -0.009266
24.42001 10.87315 10.55816 -0.015279 0.001005 -0.015412
2.55696 11.80449 10.36689 -0.006498 0.013230 0.015459
3.86828 12.47295 11.39174 -0.033137 0.037382 -0.027627
4.07097 12.38902 9.60458 -0.021836 0.055307 0.039425
5.88586 8.54513 10.57852 -0.038855 0.016822 0.085455
23.76850 9.04570 9.79936 0.008899 0.008273 0.000658
4.16270 10.55412 10.60647 0.060081 0.030505 -0.029932
-----------------------------------------------------------------------------------
total drift: -0.005321 0.002024 0.001098
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7257836226 eV
energy without entropy= -111.7072907779 energy(sigma->0) = -111.71961934
d Force = 0.1454220E-02[ 0.106E-02, 0.185E-02] d Energy = 0.1451794E-02 0.243E-05
d Force = 0.2431569E+00[ 0.247E+00, 0.240E+00] d Ewald = 0.2431567E+00 0.209E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001452 1 .order -0.001454 -0.001846 -0.001063
(g-gl).g = 0.697E-02 g.g = 0.695E-02 gl.gl = 0.143E-01
g(Force) = 0.695E-02 g(Stress)= 0.000E+00 ortho = 0.468E-04
gamma = 0.48754
trial = 0.26467
opt step = 0.62382 (harmonic = 0.62382) maximal distance =0.00779962
next E = -111.726507 (d E = -0.00218)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2598232E-03 (-0.3357690E-01)
number of electron 54.0000018 magnetization 1.7485947
augmentation part 2.3867022 magnetization 0.1793222
free energy = -0.111726042169E+03 energy without entropy= -0.111707111904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4052169E-03 (-0.7096973E-03)
number of electron 54.0000018 magnetization 1.7481437
augmentation part 2.3865475 magnetization 0.1807248
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0216
1.0216
free energy = -0.111726447386E+03 energy without entropy= -0.111707394297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1030609E-03 (-0.2701854E-04)
number of electron 54.0000018 magnetization 1.7484695
augmentation part 2.3854033 magnetization 0.1674043
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6931
1.0360 0.3502
free energy = -0.111726344325E+03 energy without entropy= -0.111708985580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5109294E-04 (-0.1718862E-04)
number of electron 54.0000018 magnetization 1.7484112
augmentation part 2.3866971 magnetization 0.1793477
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0470
1.9251 0.8824 0.3335
free energy = -0.111726395418E+03 energy without entropy= -0.111707285117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4103466E-04 (-0.6138537E-05)
number of electron 54.0000018 magnetization 1.7479042
augmentation part 2.3878855 magnetization 0.1929642
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0012
2.1636 0.9281 0.4566 0.4566
free energy = -0.111726436453E+03 energy without entropy= -0.111705793127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9781572E-04 (-0.8007252E-05)
number of electron 54.0000018 magnetization 1.7479514
augmentation part 2.3859497 magnetization 0.1694930
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9442
2.3006 0.8499 0.7851 0.3926 0.3926
free energy = -0.111726338637E+03 energy without entropy= -0.111708559651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9517714E-04 (-0.1555222E-05)
number of electron 54.0000018 magnetization 1.7479212
augmentation part 2.3863042 magnetization 0.1742472
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8958
2.2930 0.8361 0.8361 0.6154 0.3970 0.3970
free energy = -0.111726433814E+03 energy without entropy= -0.111708050814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1107522E-04 (-0.3811434E-06)
number of electron 54.0000018 magnetization 1.7479182
augmentation part 2.3864064 magnetization 0.1757327
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7819
2.2894 0.8052 0.8052 0.5821 0.3969 0.3969 0.1976
free energy = -0.111726444890E+03 energy without entropy= -0.111707881976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1447378E-05 (-0.4191483E-07)
number of electron 54.0000018 magnetization 1.7479182
augmentation part 2.3864064 magnetization 0.1757327
free energy = -0.111726446337E+03 energy without entropy= -0.111707884022E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3430 2 -59.1558 3 -59.4297 4 -59.9932 5 -59.2826
6 -60.0802 7 -42.5728 8 -42.5874 9 -42.5771 10 -42.2253
11 -42.3039 12 -42.2094 13 -42.1810 14 -41.5189 15 -41.4934
16 -42.3650 17 -42.3370 18 -42.3361 19 -81.0455 20 -79.7141
21 -81.0754
E-fermi : -4.5768 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 -25.9321 1.00000
2 -25.4465 1.00000
3 -24.4618 1.00000
4 -19.4139 1.00000
5 -17.4758 1.00000
6 -17.1329 1.00000
7 -15.7408 1.00000
8 -14.7594 1.00000
9 -13.3528 1.00000
10 -12.1960 1.00000
11 -11.9698 1.00000
12 -11.4369 1.00000
13 -11.3540 1.00000
14 -11.1414 1.00000
15 -10.8806 1.00000
16 -10.7338 1.00000
17 -10.4194 1.00000
18 -10.3812 1.00000
19 -9.5612 1.00000
20 -9.0738 1.00000
21 -8.1578 1.00000
22 -7.9028 1.00000
23 -7.8270 1.00000
24 -7.4233 1.00000
25 -7.2362 1.00000
26 -6.4707 1.00000
27 -5.4166 1.00000
28 -4.6782 0.87383
29 -2.1482 -0.00000
30 -0.7185 -0.00000
31 -0.5809 -0.00000
32 -0.3401 -0.00000
33 -0.2502 -0.00000
34 -0.1290 -0.00000
35 -0.0885 -0.00000
36 0.1149 -0.00000
37 0.1448 -0.00000
38 0.2028 -0.00000
39 0.2566 -0.00000
40 0.2872 -0.00000
41 0.3034 -0.00000
42 0.3429 -0.00000
43 0.3980 -0.00000
44 0.4357 -0.00000
45 0.4453 -0.00000
46 0.4981 -0.00000
47 0.5218 -0.00000
48 0.5386 -0.00000
49 0.5630 -0.00000
50 0.5833 -0.00000
51 0.6122 -0.00000
52 0.6237 -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 -25.3565 1.00000
3 -23.5647 1.00000
4 -19.3727 1.00000
5 -17.4468 1.00000
6 -17.1127 1.00000
7 -15.4134 1.00000
8 -14.6885 1.00000
9 -13.2458 1.00000
10 -12.1464 1.00000
11 -11.9039 1.00000
12 -11.3897 1.00000
13 -11.3145 1.00000
14 -11.1033 1.00000
15 -10.8652 1.00000
16 -10.3676 1.00000
17 -10.2863 1.00000
18 -10.0801 1.00000
19 -9.1294 1.00000
20 -8.8940 1.00000
21 -7.9952 1.00000
22 -7.7960 1.00000
23 -7.7413 1.00000
24 -7.3811 1.00000
25 -7.1400 1.00000
26 -5.0094 1.00456
27 -4.4738 0.12161
28 -3.1555 -0.00000
29 -2.0850 -0.00000
30 -0.6054 -0.00000
31 -0.4663 -0.00000
32 -0.2466 -0.00000
33 -0.1441 -0.00000
34 -0.0546 -0.00000
35 0.0902 -0.00000
36 0.1894 -0.00000
37 0.2337 -0.00000
38 0.2903 -0.00000
39 0.3311 -0.00000
40 0.3657 -0.00000
41 0.4217 -0.00000
42 0.4368 -0.00000
43 0.4886 -0.00000
44 0.5107 -0.00000
45 0.5254 -0.00000
46 0.5684 -0.00000
47 0.6055 -0.00000
48 0.6140 -0.00000
49 0.6156 -0.00000
50 0.6566 -0.00000
51 0.6680 -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 -0.001 -0.003 0.020 -0.002
27.539 38.437 -0.002 0.015 -0.002 -0.005 0.028 -0.003
-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 0.028 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 27.456 -0.008 -0.008 -0.008 -0.016 -0.015 -0.015
27.456 38.323 -0.012 -0.011 -0.011 -0.022 -0.021 -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 15.170 -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
9.175 -4.577 -1.653 -1.523 -1.728 0.653 0.485 0.683
-4.577 2.583 1.157 0.941 1.208 -0.415 -0.245 -0.433
-1.653 1.157 5.163 -0.407 -0.397 -1.640 0.128 0.196
-1.523 0.941 -0.407 2.587 -0.548 0.127 -0.582 0.185
-1.728 1.208 -0.397 -0.548 4.936 0.195 0.185 -1.540
0.653 -0.415 -1.640 0.127 0.195 0.548 -0.033 -0.081
0.485 -0.245 0.128 -0.582 0.185 -0.033 0.155 -0.054
0.683 -0.433 0.196 0.185 -1.540 -0.081 -0.054 0.507
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 0.063 0.259 0.063 -0.002 -0.009 -0.003
0.015 0.063 0.151 0.147 0.056 -0.043 -0.002 -0.004
-0.049 0.259 0.147 0.564 0.149 -0.005 -0.051 -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 -0.051 -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 1069.53607 1775.91524 206.90391 216.93990 -346.83766 -320.81878
Hartree 1716.35447 2183.06464 1055.56198 112.98906 -277.29770 -232.49165
E(xc) -214.40769 -213.37183 -214.28578 0.77612 -0.02469 -0.31180
Local -3351.51414 -4500.12362 -1854.16448 -321.92610 620.52123 547.71467
n-local -85.89297 -84.00597 -95.04500 -1.69743 -3.17047 -1.50909
augment 13.11176 12.13276 16.40395 0.20871 0.70258 0.27946
Kinetic 848.61856 822.77968 880.11659 -7.48388 6.08273 7.12793
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2497954 -2.6649610 -3.5646964 -0.1936149 -0.0239904 -0.0092596
in kB -0.4338957 -0.3558117 -0.4759396 -0.0258504 -0.0032031 -0.0012363
external PRESSURE = -0.4218823 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.791E+02 0.105E+03 0.568E+02 0.772E+02 -.347E+00 -.516E+00 0.187E+01 -.165E-02 -.480E-02 -.627E-03
-.469E+02 0.299E+02 0.803E+02 0.456E+02 -.317E+02 -.793E+02 0.127E+01 0.189E+01 -.104E+01 0.202E-02 -.227E-02 0.118E-03
-.124E+03 -.130E+03 0.138E+02 0.125E+03 0.131E+03 -.138E+02 -.592E+00 -.687E+00 0.154E-01 0.307E-02 -.261E-03 -.666E-03
0.697E+02 0.166E+03 -.839E+02 -.739E+02 -.171E+03 0.871E+02 0.425E+01 0.471E+01 -.317E+01 -.261E-02 -.615E-02 0.946E-04
-.514E+02 -.112E+03 0.107E+02 0.525E+02 0.116E+03 -.110E+02 -.113E+01 -.428E+01 0.225E+00 -.234E-02 -.543E-02 0.561E-02
0.113E+03 -.165E+03 0.306E+01 -.116E+03 0.171E+03 -.371E+01 0.294E+01 -.640E+01 0.715E+00 -.590E-02 0.301E-03 -.603E-03
-.108E+02 0.221E+02 0.719E+02 0.106E+02 -.244E+02 -.770E+02 0.188E+00 0.227E+01 0.508E+01 0.147E-03 -.972E-03 -.618E-03
-.445E+02 -.388E+02 0.450E+02 0.475E+02 0.413E+02 -.492E+02 -.296E+01 -.252E+01 0.419E+01 0.485E-03 -.180E-04 -.168E-04
-.255E+02 -.427E+02 -.499E+02 0.259E+02 0.452E+02 0.551E+02 -.417E+00 -.238E+01 -.519E+01 0.430E-03 0.127E-03 0.369E-04
-.258E+02 0.733E+02 -.225E+02 0.287E+02 -.780E+02 0.236E+02 -.285E+01 0.477E+01 -.116E+01 -.380E-03 -.818E-03 -.230E-04
0.278E+02 0.328E+01 -.707E+02 -.296E+02 -.115E+01 0.755E+02 0.189E+01 -.217E+01 -.480E+01 -.653E-03 -.995E-03 0.246E-03
0.587E+02 0.418E+02 0.273E+02 -.632E+02 -.431E+02 -.306E+02 0.450E+01 0.128E+01 0.319E+01 -.458E-03 -.875E-03 -.639E-04
-.595E+02 0.798E+01 0.945E+00 0.644E+02 -.945E+01 -.922E+00 -.487E+01 0.146E+01 -.182E-01 -.999E-03 -.339E-03 0.371E-03
0.542E+01 -.377E+02 0.531E+02 -.605E+01 0.403E+02 -.577E+02 0.616E+00 -.253E+01 0.462E+01 0.470E-04 -.652E-03 0.107E-02
0.428E+01 -.463E+02 -.455E+02 -.481E+01 0.497E+02 0.497E+02 0.503E+00 -.333E+01 -.417E+01 -.317E-03 -.932E-03 -.161E-03
0.778E+02 -.149E+02 0.757E+01 -.835E+02 0.145E+02 -.819E+01 0.568E+01 0.409E+00 0.632E+00 -.860E-03 -.655E-04 -.612E-04
0.435E+01 -.560E+02 -.551E+02 -.332E+01 0.590E+02 0.596E+02 -.109E+01 -.300E+01 -.457E+01 -.100E-02 0.352E-03 0.207E-03
-.211E+01 -.531E+02 0.526E+02 0.422E+01 0.558E+02 -.571E+02 -.213E+01 -.260E+01 0.449E+01 -.108E-02 0.264E-03 -.252E-03
-.161E+03 0.129E+03 0.637E+02 0.187E+03 -.139E+03 -.846E+02 -.258E+02 0.975E+01 0.211E+02 -.250E-02 -.192E-02 -.216E-02
0.130E+03 0.163E+03 -.138E+02 -.153E+03 -.199E+03 0.170E+02 0.230E+02 0.354E+02 -.314E+01 0.171E-02 -.147E-03 0.211E-02
0.144E+03 0.554E+02 -.272E+02 -.162E+03 -.840E+02 0.284E+02 0.175E+02 0.286E+02 -.128E+01 -.586E-02 -.292E-02 0.556E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.601E+02 -.176E+02 0.853E-13 0.142E-13 -.249E-13 0.202E+02 0.601E+02 0.176E+02 -.187E-01 -.285E-01 0.516E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77644 10.18477 10.69581 0.007201 0.061566 -0.023679
6.80390 10.97448 9.34739 -0.073590 0.006445 -0.004097
7.52367 12.08709 9.55061 0.054038 -0.088547 0.019237
5.00410 7.65570 11.28188 0.043605 -0.058309 0.027266
24.51967 10.17518 9.69703 0.006927 -0.057100 -0.072997
3.64223 11.88557 10.48698 0.080990 0.020076 0.068133
6.76569 10.53006 8.34425 0.032739 -0.021007 -0.015010
8.08955 12.57222 8.75000 -0.018432 0.002970 -0.009838
7.59854 12.54331 10.54178 -0.004805 0.050074 0.002340
5.56048 6.73326 11.50478 -0.002497 0.051736 -0.013279
4.64257 8.09822 12.22584 0.035340 -0.038527 -0.036172
4.13245 7.41028 10.65637 0.020172 0.033206 -0.033263
25.59412 9.85492 9.70161 0.017506 -0.016887 0.004827
24.39501 10.71374 8.72889 -0.015664 0.001507 0.035409
24.42018 10.87182 10.55739 -0.025365 0.034235 0.027300
2.55480 11.80449 10.36674 -0.033885 0.011251 0.012585
3.86588 12.47658 11.39325 -0.060125 -0.003009 -0.089564
4.06853 12.39295 9.60551 -0.029120 0.042641 0.039768
5.88410 8.54916 10.57821 -0.062701 -0.095333 0.095890
23.76879 9.04482 9.79903 0.020088 0.026940 0.004101
4.16282 10.55749 10.60764 0.007579 0.036072 -0.038956
-----------------------------------------------------------------------------------
total drift: -0.001906 0.001742 -0.003381
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7264463370 eV
energy without entropy= -111.7078840223 energy(sigma->0) = -111.72025890
d Force = 0.7001958E-03[-0.416E-04, 0.144E-02] d Energy = 0.6627144E-03 0.375E-04
d Force = 0.3416499E+00[ 0.348E+00, 0.335E+00] d Ewald = 0.3416495E+00 0.410E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1225562E-02 (-0.1995774E-01)
number of electron 54.0000020 magnetization 1.7476335
augmentation part 2.3878462 magnetization 0.1789395
free energy = -0.111727670452E+03 energy without entropy= -0.111708769455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2393770E-03 (-0.4193976E-03)
number of electron 54.0000020 magnetization 1.7475655
augmentation part 2.3871681 magnetization 0.1762345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
0.8576
free energy = -0.111727909829E+03 energy without entropy= -0.111709437844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7434180E-05 (-0.2262187E-04)
number of electron 54.0000020 magnetization 1.7478730
augmentation part 2.3869997 magnetization 0.1729163
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0872
1.0872 1.0872
free energy = -0.111727902395E+03 energy without entropy= -0.111709714935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3258556E-05 (-0.2768475E-04)
number of electron 54.0000020 magnetization 1.7476289
augmentation part 2.3890744 magnetization 0.1938899
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8021
1.3205 0.9096 0.1762
free energy = -0.111727905653E+03 energy without entropy= -0.111707104091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6822207E-04 (-0.5833898E-05)
number of electron 54.0000020 magnetization 1.7471136
augmentation part 2.3884258 magnetization 0.1865179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9754
1.4599 1.4203 0.6655 0.3560
free energy = -0.111727837431E+03 energy without entropy= -0.111707986048E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4735201E-05 (-0.1254560E-04)
number of electron 54.0000020 magnetization 1.7473675
augmentation part 2.3862457 magnetization 0.1620004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1725
2.0903 2.0903 0.8429 0.4195 0.4195
free energy = -0.111727832696E+03 energy without entropy= -0.111711017852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1129453E-04 (-0.1048487E-04)
number of electron 54.0000020 magnetization 1.7471852
augmentation part 2.3879489 magnetization 0.1834316
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0572
1.9230 1.9230 0.9965 0.7124 0.3943 0.3943
free energy = -0.111727843991E+03 energy without entropy= -0.111708331172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7989910E-04 (-0.7681052E-05)
number of electron 54.0000020 magnetization 1.7472174
augmentation part 2.3874190 magnetization 0.1761362
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1264
2.2216 1.6430 1.6430 0.9419 0.6488 0.3934 0.3934
free energy = -0.111727923890E+03 energy without entropy= -0.111709325376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1735288E-04 (-0.8040769E-05)
number of electron 54.0000020 magnetization 1.7472428
augmentation part 2.3874170 magnetization 0.1745213
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
2.0746 2.0746 2.3728 0.3935 0.3935 0.7972 0.7972 0.6217
free energy = -0.111727941243E+03 energy without entropy= -0.111709532551E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6983662E-05 (-0.5021960E-05)
number of electron 54.0000020 magnetization 1.7472428
augmentation part 2.3874170 magnetization 0.1745213
free energy = -0.111727948226E+03 energy without entropy= -0.111709361226E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3432 2 -59.1555 3 -59.4268 4 -59.9910 5 -59.2826
6 -60.0827 7 -42.5564 8 -42.5903 9 -42.5726 10 -42.2344
11 -42.3072 12 -42.2095 13 -42.1823 14 -41.5044 15 -41.4935
16 -42.3544 17 -42.3447 18 -42.3353 19 -81.0484 20 -79.7136
21 -81.0838
E-fermi : -4.5763 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 -25.9440 1.00000
2 -25.4589 1.00000
3 -24.4667 1.00000
4 -19.4105 1.00000
5 -17.4834 1.00000
6 -17.1359 1.00000
7 -15.7363 1.00000
8 -14.7551 1.00000
9 -13.3577 1.00000
10 -12.2061 1.00000
11 -11.9688 1.00000
12 -11.4411 1.00000
13 -11.3576 1.00000
14 -11.1465 1.00000
15 -10.8892 1.00000
16 -10.7365 1.00000
17 -10.4171 1.00000
18 -10.3765 1.00000
19 -9.5621 1.00000
20 -9.0721 1.00000
21 -8.1583 1.00000
22 -7.9037 1.00000
23 -7.8268 1.00000
24 -7.4202 1.00000
25 -7.2390 1.00000
26 -6.4697 1.00000
27 -5.4137 1.00000
28 -4.6775 0.87330
29 -2.1445 -0.00000
30 -0.7167 -0.00000
31 -0.5791 -0.00000
32 -0.3380 -0.00000
33 -0.2452 -0.00000
34 -0.1232 -0.00000
35 -0.0835 -0.00000
36 0.1153 -0.00000
37 0.1451 -0.00000
38 0.2040 -0.00000
39 0.2569 -0.00000
40 0.2908 -0.00000
41 0.3050 -0.00000
42 0.3488 -0.00000
43 0.4127 -0.00000
44 0.4402 -0.00000
45 0.4524 -0.00000
46 0.4972 -0.00000
47 0.5259 -0.00000
48 0.5364 -0.00000
49 0.5676 -0.00000
50 0.5838 -0.00000
51 0.6124 -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 -25.8525 1.00000
2 -25.3691 1.00000
3 -23.5701 1.00000
4 -19.3695 1.00000
5 -17.4542 1.00000
6 -17.1156 1.00000
7 -15.4088 1.00000
8 -14.6840 1.00000
9 -13.2516 1.00000
10 -12.1566 1.00000
11 -11.9027 1.00000
12 -11.3930 1.00000
13 -11.3189 1.00000
14 -11.1085 1.00000
15 -10.8738 1.00000
16 -10.3650 1.00000
17 -10.2814 1.00000
18 -10.0824 1.00000
19 -9.1302 1.00000
20 -8.8917 1.00000
21 -7.9942 1.00000
22 -7.7985 1.00000
23 -7.7413 1.00000
24 -7.3781 1.00000
25 -7.1431 1.00000
26 -5.0071 1.00471
27 -4.4734 0.12199
28 -3.1555 -0.00000
29 -2.0810 -0.00000
30 -0.6117 -0.00000
31 -0.4681 -0.00000
32 -0.2546 -0.00000
33 -0.1492 -0.00000
34 -0.0591 -0.00000
35 0.0891 -0.00000
36 0.1925 -0.00000
37 0.2272 -0.00000
38 0.2941 -0.00000
39 0.3310 -0.00000
40 0.3685 -0.00000
41 0.4101 -0.00000
42 0.4283 -0.00000
43 0.4819 -0.00000
44 0.5092 -0.00000
45 0.5240 -0.00000
46 0.5674 -0.00000
47 0.6028 -0.00000
48 0.6062 -0.00000
49 0.6182 -0.00000
50 0.6613 -0.00000
51 0.6714 -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 0.011 -0.001 -0.003 0.020 -0.003
27.539 38.437 -0.002 0.015 -0.002 -0.005 0.028 -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 0.028 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 15.241
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 -0.021 -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
-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
9.192 -4.588 -1.649 -1.526 -1.743 0.651 0.487 0.690
-4.588 2.590 1.155 0.943 1.217 -0.414 -0.246 -0.437
-1.649 1.155 5.167 -0.406 -0.403 -1.642 0.127 0.198
-1.526 0.943 -0.406 2.588 -0.545 0.127 -0.583 0.183
-1.743 1.217 -0.403 -0.545 4.951 0.197 0.184 -1.546
0.651 -0.414 -1.642 0.127 0.197 0.549 -0.033 -0.082
0.487 -0.246 0.127 -0.583 0.184 -0.033 0.155 -0.054
0.690 -0.437 0.198 0.183 -1.546 -0.082 -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 0.147 0.056 -0.043 -0.002 -0.004
-0.049 0.259 0.147 0.564 0.149 -0.005 -0.051 -0.004
0.016 0.063 0.056 0.149 0.150 -0.004 -0.001 -0.043
-0.011 -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 1069.93337 1776.78896 205.93564 216.41942 -346.61126 -320.80191
Hartree 1716.54525 2183.41030 1055.22196 112.69671 -277.12669 -232.32752
E(xc) -214.41961 -213.38222 -214.29928 0.77640 -0.02511 -0.31022
Local -3352.08798 -4501.19174 -1852.97523 -321.15227 620.18835 547.39140
n-local -85.91063 -84.02707 -95.07833 -1.71899 -3.14792 -1.53038
augment 13.12197 12.13384 16.41519 0.21335 0.69176 0.29645
Kinetic 848.70424 822.73506 880.27256 -7.41669 5.94508 7.24789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1692479 -2.5887224 -3.5633400 -0.1820630 -0.0857898 -0.0342982
in kB -0.4231414 -0.3456327 -0.4757585 -0.0243081 -0.0114542 -0.0045793
external PRESSURE = -0.4148442 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.793E+02 0.105E+03 0.568E+02 0.774E+02 -.302E+00 -.537E+00 0.188E+01 0.882E-03 -.148E-02 0.861E-03
-.467E+02 0.297E+02 0.802E+02 0.453E+02 -.316E+02 -.792E+02 0.131E+01 0.185E+01 -.107E+01 0.165E-02 -.193E-02 0.309E-02
-.124E+03 -.130E+03 0.138E+02 0.125E+03 0.130E+03 -.138E+02 -.621E+00 -.672E+00 0.203E-01 0.336E-02 -.184E-02 0.834E-03
0.697E+02 0.166E+03 -.838E+02 -.739E+02 -.171E+03 0.870E+02 0.423E+01 0.475E+01 -.318E+01 0.111E-02 -.381E-02 -.620E-04
-.515E+02 -.112E+03 0.109E+02 0.526E+02 0.116E+03 -.112E+02 -.113E+01 -.427E+01 0.254E+00 -.135E-02 -.320E-02 -.307E-02
0.113E+03 -.165E+03 0.305E+01 -.116E+03 0.171E+03 -.372E+01 0.293E+01 -.641E+01 0.697E+00 -.178E-02 0.320E-02 0.162E-02
-.109E+02 0.222E+02 0.718E+02 0.107E+02 -.245E+02 -.768E+02 0.177E+00 0.227E+01 0.505E+01 0.257E-03 -.742E-03 -.154E-03
-.446E+02 -.386E+02 0.451E+02 0.476E+02 0.412E+02 -.493E+02 -.297E+01 -.251E+01 0.420E+01 0.515E-03 -.324E-03 0.266E-03
-.254E+02 -.429E+02 -.497E+02 0.258E+02 0.454E+02 0.549E+02 -.403E+00 -.240E+01 -.518E+01 0.274E-03 -.317E-03 0.134E-03
-.260E+02 0.733E+02 -.224E+02 0.289E+02 -.781E+02 0.235E+02 -.288E+01 0.478E+01 -.115E+01 -.429E-03 0.587E-03 -.353E-03
0.278E+02 0.339E+01 -.707E+02 -.296E+02 -.127E+01 0.755E+02 0.189E+01 -.216E+01 -.481E+01 0.386E-03 -.745E-03 -.673E-03
0.587E+02 0.418E+02 0.274E+02 -.632E+02 -.431E+02 -.306E+02 0.449E+01 0.128E+01 0.319E+01 0.813E-03 -.335E-03 0.357E-03
-.596E+02 0.794E+01 0.897E+00 0.645E+02 -.942E+01 -.868E+00 -.488E+01 0.146E+01 -.240E-01 -.825E-04 -.335E-03 0.102E-03
0.546E+01 -.378E+02 0.531E+02 -.609E+01 0.403E+02 -.577E+02 0.620E+00 -.253E+01 0.461E+01 -.313E-03 -.323E-03 -.101E-03
0.430E+01 -.463E+02 -.455E+02 -.483E+01 0.497E+02 0.497E+02 0.505E+00 -.332E+01 -.416E+01 0.547E-04 -.115E-03 0.813E-04
0.778E+02 -.148E+02 0.759E+01 -.834E+02 0.144E+02 -.821E+01 0.566E+01 0.415E+00 0.634E+00 -.401E-03 0.357E-03 0.222E-03
0.442E+01 -.561E+02 -.551E+02 -.339E+01 0.591E+02 0.596E+02 -.108E+01 -.302E+01 -.457E+01 -.331E-03 0.258E-03 0.274E-04
-.208E+01 -.532E+02 0.526E+02 0.418E+01 0.558E+02 -.570E+02 -.213E+01 -.262E+01 0.449E+01 -.352E-03 0.408E-03 0.240E-03
-.161E+03 0.129E+03 0.636E+02 0.186E+03 -.138E+03 -.846E+02 -.257E+02 0.962E+01 0.211E+02 -.623E-02 -.503E-02 0.562E-02
0.131E+03 0.163E+03 -.139E+02 -.154E+03 -.199E+03 0.171E+02 0.230E+02 0.354E+02 -.317E+01 0.173E-02 -.202E-02 0.232E-03
0.144E+03 0.553E+02 -.271E+02 -.162E+03 -.839E+02 0.283E+02 0.175E+02 0.286E+02 -.123E+01 0.237E-02 0.292E-02 0.179E-02
-----------------------------------------------------------------------------------------------
-.202E+02 -.600E+02 -.176E+02 0.568E-13 -.142E-13 0.284E-13 0.202E+02 0.600E+02 0.176E+02 0.213E-02 -.148E-01 0.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77467 10.18595 10.69758 0.037986 0.059473 -0.027081
6.80343 10.97439 9.34926 -0.067475 -0.028122 -0.049461
7.52576 12.08560 9.55039 0.028957 -0.078806 0.040375
5.00521 7.65441 11.28124 0.013879 -0.044646 0.021997
24.51994 10.17436 9.69633 0.003324 -0.021125 -0.067375
3.64117 11.88724 10.48785 0.026454 0.026168 0.034715
6.76716 10.52623 8.34574 0.033015 0.002160 0.036312
8.09184 12.56739 8.74879 -0.003180 0.011958 -0.022520
7.59827 12.54666 10.53990 0.000134 0.039784 -0.007189
5.56367 6.73383 11.50148 0.008815 0.020177 -0.004061
4.64367 8.09465 12.22580 0.028143 -0.038610 -0.021925
4.13353 7.40895 10.65565 0.019151 0.028166 -0.029777
25.59453 9.85492 9.70212 0.019455 -0.016965 0.005246
24.39445 10.71420 8.72875 -0.011369 -0.002675 0.038249
24.41989 10.87142 10.55729 -0.019364 0.020089 0.015724
2.55270 11.80467 10.36684 0.003312 0.015806 0.017785
3.86317 12.47914 11.39288 -0.053759 0.003510 -0.061912
4.06631 12.39647 9.60683 -0.026613 0.036237 0.035974
5.88182 8.55051 10.57955 -0.035350 -0.070929 0.072309
23.76932 9.04462 9.79887 0.011898 0.009455 0.006931
4.16302 10.56051 10.60786 -0.017412 0.028895 -0.034318
-----------------------------------------------------------------------------------
total drift: -0.007498 -0.001599 -0.003092
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7279482263 eV
energy without entropy= -111.7093612258 energy(sigma->0) = -111.72175256
d Force = 0.1496597E-02[ 0.124E-02, 0.175E-02] d Energy = 0.1501889E-02-0.529E-05
d Force =-0.3026939E+00[-0.298E+00,-0.308E+00] d Ewald =-0.3026966E+00 0.268E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001502 1 .order -0.001497 -0.001752 -0.001241
(g-gl).g = 0.534E-02 g.g = 0.530E-02 gl.gl = 0.695E-02
g(Force) = 0.530E-02 g(Stress)= 0.000E+00 ortho =-0.116E-03
gamma = 0.76862
trial = 0.33650
opt step = 1.15422 (harmonic = 1.15422) maximal distance =0.01206577
next E = -111.729451 (d E = -0.00300)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1216888E-03 (-0.1179302E+00)
number of electron 54.0000024 magnetization 1.7465336
augmentation part 2.3908359 magnetization 0.1832449
free energy = -0.111727819554E+03 energy without entropy= -0.111708487703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1423895E-02 (-0.2434886E-02)
number of electron 54.0000024 magnetization 1.7466438
augmentation part 2.3890291 magnetization 0.1735732
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7969
0.7969
free energy = -0.111729243448E+03 energy without entropy= -0.111711431611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2515240E-05 (-0.1249999E-03)
number of electron 54.0000024 magnetization 1.7474073
augmentation part 2.3889192 magnetization 0.1692094
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0700
1.0700 1.0700
free energy = -0.111729245964E+03 energy without entropy= -0.111711498011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4198441E-04 (-0.1520404E-03)
number of electron 54.0000023 magnetization 1.7469831
augmentation part 2.3943494 magnetization 0.2272413
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7286
1.2657 0.7895 0.1304
free energy = -0.111729287948E+03 energy without entropy= -0.111704840729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6323911E-03 (-0.1892750E-04)
number of electron 54.0000023 magnetization 1.7461545
augmentation part 2.3927535 magnetization 0.2083413
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8268
1.3953 1.0232 0.5173 0.3715
free energy = -0.111728655557E+03 energy without entropy= -0.111706392178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9199573E-04 (-0.4855879E-04)
number of electron 54.0000024 magnetization 1.7463555
augmentation part 2.3886565 magnetization 0.1620597
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
2.1048 2.1048 0.7950 0.3972 0.3972
free energy = -0.111728747553E+03 energy without entropy= -0.111712031337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3295980E-03 (-0.5132938E-04)
number of electron 54.0000024 magnetization 1.7459861
augmentation part 2.3905948 magnetization 0.1872449
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
2.2266 2.2266 0.9144 0.7263 0.3825 0.3825
free energy = -0.111729077151E+03 energy without entropy= -0.111709207706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 8) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8026338E-04 (-0.3886533E-04)
number of electron 54.0000024 magnetization 1.7461503
augmentation part 2.3895706 magnetization 0.1732520
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
2.3029 1.7025 1.7025 0.8948 0.6435 0.3802 0.3802
free energy = -0.111729157414E+03 energy without entropy= -0.111711041750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1193662E-03 (-0.5933699E-04)
number of electron 54.0000024 magnetization 1.7461952
augmentation part 2.3898529 magnetization 0.1740410
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
2.0218 2.0218 2.3739 0.3803 0.3803 0.8340 0.8340 0.6310
free energy = -0.111729276780E+03 energy without entropy= -0.111711003880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 10) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3965908E-04 (-0.3220134E-04)
number of electron 54.0000024 magnetization 1.7461055
augmentation part 2.3899155 magnetization 0.1760759
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
2.3352 2.3352 2.3782 0.9544 0.9544 0.3806 0.3806 0.7527 0.6135
free energy = -0.111729316439E+03 energy without entropy= -0.111710797956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3977932E-04 (-0.3007195E-04)
number of electron 54.0000024 magnetization 1.7460332
augmentation part 2.3897332 magnetization 0.1745445
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2265
2.3800 2.3800 2.3629 1.0436 1.0436 0.3805 0.3805 0.8667 0.8175 0.6098
free energy = -0.111729276660E+03 energy without entropy= -0.111710948143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 12) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1424260E-03 (-0.2048722E-05)
number of electron 54.0000024 magnetization 1.7459547
augmentation part 2.3898445 magnetization 0.1752144
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
2.4077 2.4077 2.4103 0.3805 0.3805 1.2123 1.2123 0.9484 0.9484 0.6787
0.6005
free energy = -0.111729419086E+03 energy without entropy= -0.111711003701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 13) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1614218E-04 (-0.1027384E-05)
number of electron 54.0000024 magnetization 1.7459064
augmentation part 2.3898441 magnetization 0.1750037
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
2.4044 2.4044 2.4748 1.3768 1.3768 0.9697 0.9697 0.3805 0.3805 0.7602
0.6543 0.5939
free energy = -0.111729435228E+03 energy without entropy= -0.111711032663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 14) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2051912E-04 (-0.1078965E-06)
number of electron 54.0000024 magnetization 1.7458307
augmentation part 2.3899030 magnetization 0.1757517
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
2.4009 2.4009 2.5447 1.6751 1.6751 0.9933 0.9933 0.3805 0.3805 0.8852
0.7105 0.6175 0.5947
free energy = -0.111729455747E+03 energy without entropy= -0.111710951782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 15) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1147158E-04 (-0.3252143E-07)
number of electron 54.0000024 magnetization 1.7457519
augmentation part 2.3899000 magnetization 0.1757138
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
2.4030 2.4030 2.5921 2.1577 1.5765 1.1181 0.9703 0.9703 0.3805 0.3805
0.8477 0.6884 0.6154 0.6154
free energy = -0.111729467219E+03 energy without entropy= -0.111710958790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9369434E-05 (-0.2049880E-07)
number of electron 54.0000024 magnetization 1.7457519
augmentation part 2.3899000 magnetization 0.1757138
free energy = -0.111729476588E+03 energy without entropy= -0.111710990535E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1553 3 -59.4212 4 -59.9898 5 -59.2815
6 -60.0891 7 -42.5171 8 -42.5991 9 -42.5622 10 -42.2564
11 -42.3134 12 -42.2078 13 -42.1837 14 -41.4855 15 -41.4775
16 -42.3283 17 -42.3657 18 -42.3335 19 -81.0543 20 -79.7122
21 -81.1015
E-fermi : -4.5758 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 -25.9722 1.00000
2 -25.4886 1.00000
3 -24.4781 1.00000
4 -19.4034 1.00000
5 -17.5018 1.00000
6 -17.1432 1.00000
7 -15.7245 1.00000
8 -14.7457 1.00000
9 -13.3697 1.00000
10 -12.2305 1.00000
11 -11.9669 1.00000
12 -11.4517 1.00000
13 -11.3666 1.00000
14 -11.1588 1.00000
15 -10.9095 1.00000
16 -10.7415 1.00000
17 -10.4117 1.00000
18 -10.3651 1.00000
19 -9.5639 1.00000
20 -9.0686 1.00000
21 -8.1595 1.00000
22 -7.9052 1.00000
23 -7.8263 1.00000
24 -7.4131 1.00000
25 -7.2453 1.00000
26 -6.4659 1.00000
27 -5.4063 1.00000
28 -4.6767 0.87260
29 -2.1370 -0.00000
30 -0.7195 -0.00000
31 -0.5765 -0.00000
32 -0.3397 -0.00000
33 -0.2414 -0.00000
34 -0.1200 -0.00000
35 -0.0738 -0.00000
36 0.1184 -0.00000
37 0.1466 -0.00000
38 0.2058 -0.00000
39 0.2568 -0.00000
40 0.2907 -0.00000
41 0.3106 -0.00000
42 0.3514 -0.00000
43 0.4192 -0.00000
44 0.4430 -0.00000
45 0.4566 -0.00000
46 0.5001 -0.00000
47 0.5313 -0.00000
48 0.5388 -0.00000
49 0.5656 -0.00000
50 0.5882 -0.00000
51 0.6145 -0.00000
52 0.6248 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8810 1.00000
2 -25.3992 1.00000
3 -23.5833 1.00000
4 -19.3625 1.00000
5 -17.4723 1.00000
6 -17.1228 1.00000
7 -15.3969 1.00000
8 -14.6740 1.00000
9 -13.2659 1.00000
10 -12.1810 1.00000
11 -11.9006 1.00000
12 -11.4015 1.00000
13 -11.3296 1.00000
14 -11.1208 1.00000
15 -10.8942 1.00000
16 -10.3590 1.00000
17 -10.2690 1.00000
18 -10.0874 1.00000
19 -9.1321 1.00000
20 -8.8867 1.00000
21 -7.9921 1.00000
22 -7.8041 1.00000
23 -7.7415 1.00000
24 -7.3712 1.00000
25 -7.1497 1.00000
26 -5.0014 1.00517
27 -4.4729 0.12222
28 -3.1566 -0.00000
29 -2.0726 -0.00000
30 -0.6164 -0.00000
31 -0.4649 -0.00000
32 -0.2630 -0.00000
33 -0.1486 -0.00000
34 -0.0598 -0.00000
35 0.0935 -0.00000
36 0.1866 -0.00000
37 0.2253 -0.00000
38 0.3008 -0.00000
39 0.3294 -0.00000
40 0.3685 -0.00000
41 0.3987 -0.00000
42 0.4243 -0.00000
43 0.4781 -0.00000
44 0.5041 -0.00000
45 0.5228 -0.00000
46 0.5611 -0.00000
47 0.5986 -0.00000
48 0.6056 -0.00000
49 0.6209 -0.00000
50 0.6606 -0.00000
51 0.6687 -0.00000
52 0.7057 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.016
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
-0.016 -0.022 -0.004 -0.004 8.125 -0.007 -0.008 15.168
total augmentation occupancy for first ion, spin component: 1
9.237 -4.615 -1.639 -1.534 -1.780 0.647 0.490 0.704
-4.615 2.605 1.149 0.948 1.240 -0.411 -0.248 -0.446
-1.639 1.149 5.178 -0.405 -0.418 -1.647 0.127 0.204
-1.534 0.948 -0.405 2.591 -0.537 0.126 -0.584 0.181
-1.780 1.240 -0.418 -0.537 4.987 0.203 0.181 -1.560
0.647 -0.411 -1.647 0.126 0.203 0.551 -0.033 -0.085
0.490 -0.248 0.127 -0.584 0.181 -0.033 0.156 -0.053
0.704 -0.446 0.204 0.181 -1.560 -0.085 -0.053 0.514
total augmentation occupancy for first ion, spin component: 2
0.566 -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 0.564 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 1070.88300 1778.91029 203.55932 215.10660 -346.05935 -320.74916
Hartree 1716.96608 2184.26334 1054.37994 111.96751 -276.63766 -232.00876
E(xc) -214.44741 -213.40592 -214.33210 0.77641 -0.02343 -0.31066
Local -3353.43425 -4503.82902 -1850.05219 -319.20214 619.21112 546.80591
n-local -85.95244 -84.06992 -95.14363 -1.76932 -3.11903 -1.53435
augment 13.14350 12.13530 16.43448 0.22233 0.67947 0.31399
Kinetic 848.89595 822.63038 880.60391 -7.26691 5.74175 7.37031
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0014185 -2.4214016 -3.6061165 -0.1655276 -0.2071307 -0.1127146
in kB -0.4007337 -0.3232929 -0.4814698 -0.0221004 -0.0276550 -0.0150491
external PRESSURE = -0.4018322 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.560E+02 -.799E+02 0.105E+03 0.567E+02 0.780E+02 -.188E+00 -.590E+00 0.189E+01 -.141E-03 -.749E-03 0.356E-04
-.461E+02 0.294E+02 0.800E+02 0.447E+02 -.313E+02 -.790E+02 0.139E+01 0.176E+01 -.112E+01 -.477E-04 -.598E-03 0.147E-03
-.125E+03 -.129E+03 0.139E+02 0.126E+03 0.129E+03 -.138E+02 -.691E+00 -.634E+00 0.302E-01 -.116E-03 -.265E-03 0.169E-03
0.698E+02 0.167E+03 -.837E+02 -.740E+02 -.172E+03 0.869E+02 0.418E+01 0.483E+01 -.318E+01 0.193E-03 -.241E-03 -.299E-03
-.518E+02 -.112E+03 0.112E+02 0.530E+02 0.116E+03 -.115E+02 -.116E+01 -.423E+01 0.311E+00 -.168E-03 -.284E-03 0.326E-03
0.113E+03 -.165E+03 0.303E+01 -.116E+03 0.171E+03 -.373E+01 0.291E+01 -.642E+01 0.656E+00 -.106E-03 -.287E-03 0.224E-03
-.111E+02 0.225E+02 0.714E+02 0.110E+02 -.247E+02 -.763E+02 0.150E+00 0.228E+01 0.498E+01 0.176E-04 -.197E-03 0.563E-04
-.448E+02 -.383E+02 0.453E+02 0.478E+02 0.408E+02 -.496E+02 -.299E+01 -.248E+01 0.424E+01 0.156E-04 -.566E-04 0.328E-04
-.251E+02 -.434E+02 -.494E+02 0.255E+02 0.459E+02 0.545E+02 -.368E+00 -.245E+01 -.514E+01 -.431E-04 -.313E-04 0.233E-04
-.265E+02 0.735E+02 -.220E+02 0.294E+02 -.783E+02 0.232E+02 -.293E+01 0.480E+01 -.112E+01 0.611E-04 -.144E-04 -.980E-04
0.278E+02 0.366E+01 -.708E+02 -.297E+02 -.156E+01 0.757E+02 0.189E+01 -.214E+01 -.483E+01 0.352E-04 -.857E-04 -.115E-03
0.587E+02 0.419E+02 0.274E+02 -.632E+02 -.431E+02 -.307E+02 0.449E+01 0.127E+01 0.319E+01 0.920E-04 -.348E-04 -.194E-04
-.596E+02 0.786E+01 0.776E+00 0.645E+02 -.933E+01 -.737E+00 -.488E+01 0.145E+01 -.391E-01 -.854E-05 -.556E-04 0.567E-04
0.556E+01 -.379E+02 0.530E+02 -.619E+01 0.404E+02 -.575E+02 0.631E+00 -.254E+01 0.460E+01 -.281E-04 -.519E-04 0.703E-04
0.436E+01 -.463E+02 -.455E+02 -.488E+01 0.496E+02 0.496E+02 0.510E+00 -.330E+01 -.413E+01 -.288E-04 -.577E-04 0.393E-04
0.776E+02 -.145E+02 0.766E+01 -.832E+02 0.141E+02 -.826E+01 0.561E+01 0.430E+00 0.638E+00 -.469E-04 -.672E-04 0.545E-04
0.459E+01 -.562E+02 -.551E+02 -.356E+01 0.593E+02 0.597E+02 -.107E+01 -.305E+01 -.459E+01 -.248E-04 0.653E-05 0.749E-04
-.201E+01 -.534E+02 0.525E+02 0.410E+01 0.560E+02 -.569E+02 -.211E+01 -.264E+01 0.448E+01 -.257E-04 -.227E-04 0.651E-04
-.160E+03 0.127E+03 0.634E+02 0.185E+03 -.137E+03 -.845E+02 -.257E+02 0.932E+01 0.211E+02 0.268E-03 -.133E-02 -.291E-03
0.131E+03 0.164E+03 -.140E+02 -.154E+03 -.199E+03 0.172E+02 0.230E+02 0.354E+02 -.323E+01 -.304E-03 -.303E-03 0.306E-03
0.144E+03 0.550E+02 -.269E+02 -.161E+03 -.835E+02 0.279E+02 0.174E+02 0.286E+02 -.109E+01 -.219E-03 -.119E-02 0.205E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.596E+02 -.177E+02 -.284E-13 -.426E-13 -.639E-13 0.202E+02 0.597E+02 0.177E+02 -.625E-03 -.592E-02 0.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.77036 10.18881 10.70190 0.117024 0.058331 -0.032845
6.80228 10.97418 9.35382 -0.049106 -0.111981 -0.161164
7.53085 12.08198 9.54985 -0.029878 -0.054476 0.091716
5.00790 7.65126 11.27969 -0.059526 -0.012984 0.013101
24.52059 10.17236 9.69465 -0.004481 0.066859 -0.040796
3.63861 11.89129 10.48997 -0.104103 0.045187 -0.044936
6.77071 10.51690 8.34936 0.032029 0.058527 0.159591
8.09739 12.55566 8.74585 0.032441 0.032233 -0.052310
7.59762 12.55478 10.53533 0.011676 0.012470 -0.032820
5.57143 6.73521 11.49344 0.034378 -0.053697 0.016857
4.64635 8.08600 12.22570 0.010934 -0.040645 0.010805
4.13614 7.40571 10.65390 0.017565 0.015790 -0.020249
25.59551 9.85492 9.70336 0.024410 -0.018336 0.000692
24.39309 10.71531 8.72841 0.000083 -0.019208 0.044560
24.41919 10.87045 10.55703 -0.008139 -0.008143 -0.012280
2.54759 11.80511 10.36707 0.092036 0.027049 0.030684
3.85660 12.48538 11.39199 -0.039389 0.018689 0.004626
4.06089 12.40501 9.61002 -0.021668 0.020121 0.027297
5.87628 8.55381 10.58280 0.032353 -0.011779 0.015183
23.77061 9.04415 9.79846 -0.009269 -0.033943 0.006136
4.16353 10.56784 10.60837 -0.079371 0.009935 -0.023848
-----------------------------------------------------------------------------------
total drift: -0.001410 0.001135 -0.003661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7294765883 eV
energy without entropy= -111.7109905349 energy(sigma->0) = -111.72331457
d Force = 0.1496790E-02[-0.227E-04, 0.302E-02] d Energy = 0.1528362E-02-0.316E-04
d Force =-0.6946403E+00[-0.666E+00,-0.724E+00] d Ewald =-0.6946761E+00 0.358E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1182788E-02 (-0.1712819E-01)
number of electron 54.0000025 magnetization 1.7464744
augmentation part 2.3899335 magnetization 0.1651874
free energy = -0.111730650007E+03 energy without entropy= -0.111713565480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6422914E-04 (-0.4003592E-03)
number of electron 54.0000025 magnetization 1.7458890
augmentation part 2.3919996 magnetization 0.1974209
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2925
0.2925
free energy = -0.111730714236E+03 energy without entropy= -0.111709244788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.7311210E-05 (-0.4271201E-04)
number of electron 54.0000025 magnetization 1.7455701
augmentation part 2.3903322 magnetization 0.1820944
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5636
0.6562 0.4710
free energy = -0.111730706925E+03 energy without entropy= -0.111711518841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8463882E-04 (-0.2650626E-04)
number of electron 54.0000025 magnetization 1.7460782
augmentation part 2.3888112 magnetization 0.1589057
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5873
0.8471 0.4574 0.4574
free energy = -0.111730791563E+03 energy without entropy= -0.111714441215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7853746E-04 (-0.1522151E-04)
number of electron 54.0000025 magnetization 1.7458469
augmentation part 2.3911096 magnetization 0.1857030
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7379
1.0869 1.0869 0.3889 0.3889
free energy = -0.111730713026E+03 energy without entropy= -0.111710975310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6748270E-04 (-0.1142155E-04)
number of electron 54.0000025 magnetization 1.7458249
augmentation part 2.3901674 magnetization 0.1752149
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
2.2672 2.2672 0.7654 0.3917 0.3917
free energy = -0.111730780509E+03 energy without entropy= -0.111712354973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1265383E-03 (-0.2416162E-04)
number of electron 54.0000025 magnetization 1.7459341
augmentation part 2.3897817 magnetization 0.1720638
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
2.1634 2.1634 0.8603 0.7730 0.3922 0.3922
free energy = -0.111730653970E+03 energy without entropy= -0.111712658358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 8) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1223753E-03 (-0.1189498E-04)
number of electron 54.0000025 magnetization 1.7458170
augmentation part 2.3904370 magnetization 0.1786846
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
2.1085 1.7439 1.7439 0.3912 0.3912 0.8606 0.6702
free energy = -0.111730776346E+03 energy without entropy= -0.111711899321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 9) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2395206E-04 (-0.1531855E-04)
number of electron 54.0000025 magnetization 1.7458220
augmentation part 2.3901522 magnetization 0.1739995
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
2.0221 2.0221 2.2939 0.3910 0.3910 0.8529 0.8529 0.6316
free energy = -0.111730800298E+03 energy without entropy= -0.111712540107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7138169E-05 (-0.9577827E-05)
number of electron 54.0000025 magnetization 1.7458220
augmentation part 2.3901522 magnetization 0.1739995
free energy = -0.111730807436E+03 energy without entropy= -0.111712574546E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3435 2 -59.1533 3 -59.4232 4 -59.9860 5 -59.2825
6 -60.0842 7 -42.5327 8 -42.5858 9 -42.5686 10 -42.2547
11 -42.3172 12 -42.2102 13 -42.1820 14 -41.4833 15 -41.4856
16 -42.3330 17 -42.3660 18 -42.3332 19 -81.0513 20 -79.7136
21 -81.0982
E-fermi : -4.5775 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 -25.9692 1.00000
2 -25.4875 1.00000
3 -24.4768 1.00000
4 -19.3993 1.00000
5 -17.5035 1.00000
6 -17.1425 1.00000
7 -15.7256 1.00000
8 -14.7488 1.00000
9 -13.3717 1.00000
10 -12.2315 1.00000
11 -11.9640 1.00000
12 -11.4488 1.00000
13 -11.3645 1.00000
14 -11.1595 1.00000
15 -10.9125 1.00000
16 -10.7429 1.00000
17 -10.4143 1.00000
18 -10.3657 1.00000
19 -9.5640 1.00000
20 -9.0691 1.00000
21 -8.1587 1.00000
22 -7.8995 1.00000
23 -7.8239 1.00000
24 -7.4073 1.00000
25 -7.2415 1.00000
26 -6.4690 1.00000
27 -5.4078 1.00000
28 -4.6788 0.87373
29 -2.1394 -0.00000
30 -0.7179 -0.00000
31 -0.5737 -0.00000
32 -0.3374 -0.00000
33 -0.2421 -0.00000
34 -0.1196 -0.00000
35 -0.0696 -0.00000
36 0.1305 -0.00000
37 0.1574 -0.00000
38 0.2159 -0.00000
39 0.2656 -0.00000
40 0.2987 -0.00000
41 0.3343 -0.00000
42 0.3625 -0.00000
43 0.4293 -0.00000
44 0.4637 -0.00000
45 0.4695 -0.00000
46 0.5151 -0.00000
47 0.5576 -0.00000
48 0.5613 -0.00000
49 0.5851 -0.00000
50 0.6019 -0.00000
51 0.6279 -0.00000
52 0.6375 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8778 1.00000
2 -25.3978 1.00000
3 -23.5813 1.00000
4 -19.3583 1.00000
5 -17.4741 1.00000
6 -17.1221 1.00000
7 -15.3981 1.00000
8 -14.6774 1.00000
9 -13.2677 1.00000
10 -12.1819 1.00000
11 -11.8975 1.00000
12 -11.3978 1.00000
13 -11.3283 1.00000
14 -11.1217 1.00000
15 -10.8972 1.00000
16 -10.3622 1.00000
17 -10.2696 1.00000
18 -10.0891 1.00000
19 -9.1321 1.00000
20 -8.8871 1.00000
21 -7.9889 1.00000
22 -7.7994 1.00000
23 -7.7393 1.00000
24 -7.3650 1.00000
25 -7.1458 1.00000
26 -5.0027 1.00521
27 -4.4742 0.12105
28 -3.1595 -0.00000
29 -2.0747 -0.00000
30 -0.6209 -0.00000
31 -0.4644 -0.00000
32 -0.2672 -0.00000
33 -0.1532 -0.00000
34 -0.0650 -0.00000
35 0.0882 -0.00000
36 0.1735 -0.00000
37 0.2105 -0.00000
38 0.2867 -0.00000
39 0.3098 -0.00000
40 0.3565 -0.00000
41 0.3880 -0.00000
42 0.4041 -0.00000
43 0.4688 -0.00000
44 0.4963 -0.00000
45 0.5080 -0.00000
46 0.5440 -0.00000
47 0.5762 -0.00000
48 0.5856 -0.00000
49 0.6008 -0.00000
50 0.6470 -0.00000
51 0.6509 -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
19.734 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 0.028 -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 27.457 -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 -0.022
-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
9.229 -4.610 -1.634 -1.539 -1.776 0.645 0.492 0.702
-4.610 2.602 1.146 0.951 1.238 -0.410 -0.249 -0.445
-1.634 1.146 5.171 -0.406 -0.416 -1.644 0.127 0.203
-1.539 0.951 -0.406 2.594 -0.537 0.127 -0.585 0.181
-1.776 1.238 -0.416 -0.537 4.981 0.202 0.181 -1.557
0.645 -0.410 -1.644 0.127 0.202 0.550 -0.033 -0.084
0.492 -0.249 0.127 -0.585 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 0.259 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
-0.011 -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 1070.93860 1778.86503 203.16442 214.58099 -345.58808 -320.56826
Hartree 1716.99716 2184.29877 1054.02692 111.62421 -276.51040 -231.78053
E(xc) -214.45327 -213.41161 -214.34195 0.77554 -0.02388 -0.30788
Local -3353.51080 -4503.78673 -1849.32450 -318.40308 618.79108 546.24222
n-local -85.98541 -84.08665 -95.15389 -1.77490 -3.08903 -1.58000
augment 13.14500 12.13153 16.43722 0.22673 0.66363 0.33807
Kinetic 848.92088 822.57472 880.74154 -7.20158 5.54099 7.52719
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0036833 -2.4707868 -3.5061087 -0.1720892 -0.2156887 -0.1292048
in kB -0.4010361 -0.3298865 -0.4681173 -0.0229764 -0.0287976 -0.0172508
external PRESSURE = -0.3996800 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.802E+02 0.105E+03 0.567E+02 0.782E+02 -.224E+00 -.616E+00 0.190E+01 0.515E-03 -.197E-02 -.266E-02
-.459E+02 0.291E+02 0.800E+02 0.445E+02 -.310E+02 -.790E+02 0.144E+01 0.176E+01 -.108E+01 0.462E-02 -.661E-03 -.571E-02
-.125E+03 -.129E+03 0.138E+02 0.126E+03 0.129E+03 -.137E+02 -.708E+00 -.613E+00 -.155E-01 0.633E-02 0.225E-02 -.146E-02
0.698E+02 0.167E+03 -.836E+02 -.740E+02 -.172E+03 0.867E+02 0.418E+01 0.485E+01 -.318E+01 -.973E-03 -.618E-02 0.247E-03
-.518E+02 -.112E+03 0.113E+02 0.530E+02 0.116E+03 -.117E+02 -.116E+01 -.423E+01 0.355E+00 -.681E-02 -.121E-01 -.764E-03
0.114E+03 -.165E+03 0.304E+01 -.117E+03 0.171E+03 -.374E+01 0.293E+01 -.641E+01 0.658E+00 -.616E-02 0.498E-02 -.493E-03
-.112E+02 0.227E+02 0.715E+02 0.111E+02 -.249E+02 -.764E+02 0.139E+00 0.230E+01 0.500E+01 0.660E-03 -.493E-03 -.122E-02
-.448E+02 -.381E+02 0.454E+02 0.478E+02 0.406E+02 -.496E+02 -.298E+01 -.246E+01 0.424E+01 0.992E-03 0.294E-03 -.270E-03
-.250E+02 -.436E+02 -.493E+02 0.254E+02 0.461E+02 0.544E+02 -.360E+00 -.249E+01 -.513E+01 0.116E-02 0.858E-03 -.478E-05
-.266E+02 0.735E+02 -.219E+02 0.296E+02 -.783E+02 0.230E+02 -.295E+01 0.479E+01 -.111E+01 -.159E-03 -.588E-03 -.512E-04
0.278E+02 0.375E+01 -.709E+02 -.297E+02 -.165E+01 0.758E+02 0.189E+01 -.214E+01 -.485E+01 -.351E-03 -.113E-02 0.256E-03
0.587E+02 0.419E+02 0.275E+02 -.632E+02 -.431E+02 -.307E+02 0.449E+01 0.127E+01 0.320E+01 -.169E-03 -.887E-03 -.661E-04
-.596E+02 0.785E+01 0.720E+00 0.644E+02 -.931E+01 -.671E+00 -.488E+01 0.145E+01 -.458E-01 -.251E-02 -.806E-03 0.153E-03
0.560E+01 -.379E+02 0.530E+02 -.624E+01 0.405E+02 -.576E+02 0.637E+00 -.255E+01 0.461E+01 -.645E-03 -.187E-02 0.160E-02
0.439E+01 -.462E+02 -.455E+02 -.490E+01 0.495E+02 0.496E+02 0.512E+00 -.330E+01 -.413E+01 -.507E-03 -.194E-02 -.120E-02
0.777E+02 -.145E+02 0.767E+01 -.833E+02 0.140E+02 -.828E+01 0.563E+01 0.440E+00 0.639E+00 -.553E-03 0.612E-03 0.205E-04
0.463E+01 -.563E+02 -.551E+02 -.360E+01 0.593E+02 0.597E+02 -.107E+01 -.306E+01 -.459E+01 -.114E-02 0.841E-03 -.222E-03
-.204E+01 -.535E+02 0.525E+02 0.413E+01 0.561E+02 -.569E+02 -.211E+01 -.265E+01 0.447E+01 -.100E-02 0.752E-03 -.791E-04
-.159E+03 0.127E+03 0.632E+02 0.185E+03 -.136E+03 -.843E+02 -.256E+02 0.922E+01 0.211E+02 -.212E-02 -.115E-01 -.120E-02
0.131E+03 0.164E+03 -.141E+02 -.154E+03 -.199E+03 0.174E+02 0.230E+02 0.354E+02 -.327E+01 0.307E-02 0.467E-03 0.335E-03
0.143E+03 0.550E+02 -.268E+02 -.161E+03 -.835E+02 0.278E+02 0.174E+02 0.286E+02 -.104E+01 -.125E-01 0.515E-02 -.388E-02
-----------------------------------------------------------------------------------------------
-.202E+02 -.595E+02 -.177E+02 0.284E-13 0.995E-13 0.107E-13 0.202E+02 0.596E+02 0.177E+02 -.183E-01 -.239E-01 -.167E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76991 10.19045 10.70318 0.094084 0.047788 -0.034389
6.80138 10.97300 9.35393 -0.006283 -0.051769 -0.087063
7.53244 12.08010 9.55055 -0.045848 -0.063941 0.020441
5.00832 7.64996 11.27924 -0.043318 -0.013730 0.008311
24.52078 10.17228 9.69362 -0.001119 0.054621 -0.018149
3.63664 11.89324 10.49032 -0.083560 0.045330 -0.042696
6.77234 10.51402 8.35227 0.029655 0.038716 0.108033
8.09977 12.55162 8.74425 0.018630 0.016872 -0.021680
7.59750 12.55792 10.53332 0.011464 0.003224 -0.018758
5.57465 6.73520 11.49063 0.027982 -0.062171 0.019346
4.64746 8.08238 12.22577 -0.000925 -0.036812 0.029768
4.13728 7.40466 10.65305 0.005667 0.008088 -0.022496
25.59612 9.85474 9.70382 0.012200 -0.013617 0.003228
24.39259 10.71553 8.72872 -0.001649 -0.008894 0.024097
24.41884 10.87000 10.55682 -0.002934 -0.018109 -0.018965
2.54659 11.80554 10.36746 0.065087 0.027700 0.025921
3.85377 12.48787 11.39171 -0.037654 0.020614 0.020589
4.05866 12.40838 9.61148 -0.019288 0.019914 0.013578
5.87454 8.55491 10.58415 0.047552 0.017378 0.001896
23.77100 9.04364 9.79837 -0.004926 -0.029388 0.007379
4.16293 10.57066 10.60833 -0.064816 -0.001814 -0.018391
-----------------------------------------------------------------------------------
total drift: -0.000429 0.007605 -0.005627
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7308074357 eV
energy without entropy= -111.7125745457 energy(sigma->0) = -111.72472981
d Force = 0.1368823E-02[ 0.111E-02, 0.163E-02] d Energy = 0.1330847E-02 0.380E-04
d Force = 0.3845727E+00[ 0.388E+00, 0.381E+00] d Ewald = 0.3845710E+00 0.167E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001331 1 .order -0.001369 -0.001627 -0.001110
(g-gl).g = 0.790E-02 g.g = 0.803E-02 gl.gl = 0.530E-02
g(Force) = 0.803E-02 g(Stress)= 0.000E+00 ortho =-0.278E-04
gamma = 1.49136
trial = 0.20357
opt step = 0.64098 (harmonic = 0.64098) maximal distance =0.01061519
next E = -111.732038 (d E = -0.00256)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2794659E-03 (-0.7910570E-01)
number of electron 54.0000026 magnetization 1.7476095
augmentation part 2.3902354 magnetization 0.1532587
free energy = -0.111731079763E+03 energy without entropy= -0.111715693181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4425965E-03 (-0.1834890E-02)
number of electron 54.0000025 magnetization 1.7463612
augmentation part 2.3948009 magnetization 0.2233087
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2902
0.2902
free energy = -0.111731522360E+03 energy without entropy= -0.111706860290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1003459E-03 (-0.1950935E-03)
number of electron 54.0000025 magnetization 1.7457802
augmentation part 2.3910592 magnetization 0.1884797
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5727
0.7053 0.4400
free energy = -0.111731422014E+03 energy without entropy= -0.111711621859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3830367E-03 (-0.1155843E-03)
number of electron 54.0000026 magnetization 1.7468868
augmentation part 2.3880544 magnetization 0.1419350
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5993
0.8605 0.4687 0.4687
free energy = -0.111731805051E+03 energy without entropy= -0.111717787140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2643436E-03 (-0.6992353E-04)
number of electron 54.0000025 magnetization 1.7463612
augmentation part 2.3928748 magnetization 0.1983241
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7715
1.1474 1.1474 0.3956 0.3956
free energy = -0.111731540707E+03 energy without entropy= -0.111710331688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1705865E-03 (-0.5454251E-04)
number of electron 54.0000026 magnetization 1.7465367
augmentation part 2.3904984 magnetization 0.1717432
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
2.2861 2.2861 0.7691 0.3951 0.3951
free energy = -0.111731711294E+03 energy without entropy= -0.111713822373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4506564E-03 (-0.1013556E-03)
number of electron 54.0000026 magnetization 1.7467834
augmentation part 2.3901081 magnetization 0.1701339
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
2.1693 2.1693 0.8425 0.7709 0.3962 0.3962
free energy = -0.111731260637E+03 energy without entropy= -0.111713661333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4818036E-03 (-0.5427357E-04)
number of electron 54.0000025 magnetization 1.7465137
augmentation part 2.3913525 magnetization 0.1824848
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.1024 1.7303 1.7303 0.3952 0.3952 0.8648 0.6755
free energy = -0.111731742441E+03 energy without entropy= -0.111712489585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7463630E-04 (-0.6477235E-04)
number of electron 54.0000025 magnetization 1.7465158
augmentation part 2.3907483 magnetization 0.1726619
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
2.0225 2.0225 2.3000 0.3949 0.3949 0.8574 0.8574 0.6317
free energy = -0.111731817077E+03 energy without entropy= -0.111713840422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 10) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2526844E-04 (-0.4105955E-04)
number of electron 54.0000025 magnetization 1.7465842
augmentation part 2.3906375 magnetization 0.1719262
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
2.3068 2.3068 2.3825 0.9579 0.9579 0.3950 0.3950 0.6940 0.6527
free energy = -0.111731842346E+03 energy without entropy= -0.111713937878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2686268E-04 (-0.3479540E-04)
number of electron 54.0000025 magnetization 1.7466244
augmentation part 2.3908197 magnetization 0.1745851
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
2.3748 2.3748 2.4090 1.0633 1.0633 0.3951 0.3951 0.7921 0.6460 0.6460
free energy = -0.111731815483E+03 energy without entropy= -0.111713565918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 12) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1550654E-03 (-0.2720886E-05)
number of electron 54.0000025 magnetization 1.7466372
augmentation part 2.3909202 magnetization 0.1758749
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
2.3895 2.3895 2.4133 1.2100 1.2100 0.3951 0.3951 0.7820 0.7820 0.6442
0.6236
free energy = -0.111731970548E+03 energy without entropy= -0.111713582545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2684958E-04 (-0.3210843E-06)
number of electron 54.0000025 magnetization 1.7466645
augmentation part 2.3908884 magnetization 0.1754183
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
2.3847 2.3847 2.4367 1.3612 1.3612 0.9743 0.9743 0.3951 0.3951 0.6418
0.6418 0.6129
free energy = -0.111731997398E+03 energy without entropy= -0.111713670685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1148827E-04 (-0.6186348E-07)
number of electron 54.0000025 magnetization 1.7466902
augmentation part 2.3908641 magnetization 0.1752652
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
2.3830 2.3830 2.5440 1.9721 1.1825 1.0858 1.0858 0.3951 0.3951 0.7504
0.7504 0.6202 0.6202
free energy = -0.111732008886E+03 energy without entropy= -0.111713701386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5503415E-05 (-0.2238523E-07)
number of electron 54.0000025 magnetization 1.7466902
augmentation part 2.3908641 magnetization 0.1752652
free energy = -0.111732014390E+03 energy without entropy= -0.111713707823E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3397 2 -59.1484 3 -59.4267 4 -59.9788 5 -59.2857
6 -60.0740 7 -42.5665 8 -42.5569 9 -42.5816 10 -42.2507
11 -42.3240 12 -42.2144 13 -42.1783 14 -41.4944 15 -41.4897
16 -42.3418 17 -42.3650 18 -42.3301 19 -81.0433 20 -79.7184
21 -81.0885
E-fermi : -4.5813 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 -25.9612 1.00000
2 -25.4836 1.00000
3 -24.4755 1.00000
4 -19.3896 1.00000
5 -17.5063 1.00000
6 -17.1403 1.00000
7 -15.7288 1.00000
8 -14.7549 1.00000
9 -13.3748 1.00000
10 -12.2325 1.00000
11 -11.9569 1.00000
12 -11.4418 1.00000
13 -11.3592 1.00000
14 -11.1597 1.00000
15 -10.9178 1.00000
16 -10.7467 1.00000
17 -10.4191 1.00000
18 -10.3682 1.00000
19 -9.5656 1.00000
20 -9.0687 1.00000
21 -8.1557 1.00000
22 -7.8861 1.00000
23 -7.8173 1.00000
24 -7.3938 1.00000
25 -7.2321 1.00000
26 -6.4765 1.00000
27 -5.4125 1.00000
28 -4.6825 0.87344
29 -2.1441 -0.00000
30 -0.7176 -0.00000
31 -0.5698 -0.00000
32 -0.3348 -0.00000
33 -0.2407 -0.00000
34 -0.1192 -0.00000
35 -0.0650 -0.00000
36 0.1410 -0.00000
37 0.1697 -0.00000
38 0.2214 -0.00000
39 0.2744 -0.00000
40 0.3034 -0.00000
41 0.3568 -0.00000
42 0.3689 -0.00000
43 0.4320 -0.00000
44 0.4713 -0.00000
45 0.4792 -0.00000
46 0.5318 -0.00000
47 0.5707 -0.00000
48 0.5769 -0.00000
49 0.5889 -0.00000
50 0.6185 -0.00000
51 0.6411 -0.00000
52 0.6563 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8696 1.00000
2 -25.3936 1.00000
3 -23.5783 1.00000
4 -19.3483 1.00000
5 -17.4767 1.00000
6 -17.1197 1.00000
7 -15.4015 1.00000
8 -14.6841 1.00000
9 -13.2705 1.00000
10 -12.1827 1.00000
11 -11.8898 1.00000
12 -11.3889 1.00000
13 -11.3248 1.00000
14 -11.1222 1.00000
15 -10.9025 1.00000
16 -10.3682 1.00000
17 -10.2725 1.00000
18 -10.0928 1.00000
19 -9.1333 1.00000
20 -8.8867 1.00000
21 -7.9811 1.00000
22 -7.7878 1.00000
23 -7.7334 1.00000
24 -7.3508 1.00000
25 -7.1359 1.00000
26 -5.0067 1.00519
27 -4.4781 0.12137
28 -3.1646 -0.00000
29 -2.0788 -0.00000
30 -0.6191 -0.00000
31 -0.4622 -0.00000
32 -0.2705 -0.00000
33 -0.1570 -0.00000
34 -0.0723 -0.00000
35 0.0836 -0.00000
36 0.1554 -0.00000
37 0.2033 -0.00000
38 0.2653 -0.00000
39 0.2958 -0.00000
40 0.3411 -0.00000
41 0.3775 -0.00000
42 0.3901 -0.00000
43 0.4584 -0.00000
44 0.4738 -0.00000
45 0.4903 -0.00000
46 0.5259 -0.00000
47 0.5616 -0.00000
48 0.5648 -0.00000
49 0.5816 -0.00000
50 0.6245 -0.00000
51 0.6305 -0.00000
52 0.6664 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.004 0.020 -0.003
27.538 38.436 -0.003 0.015 -0.002 -0.005 0.028 -0.004
-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
-0.001 -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 8.168 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
19.673 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 4.346 -0.002 -0.003 8.109 -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 8.109 -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
9.207 -4.597 -1.623 -1.548 -1.765 0.640 0.496 0.698
-4.597 2.595 1.140 0.956 1.232 -0.408 -0.251 -0.442
-1.623 1.140 5.153 -0.409 -0.413 -1.638 0.128 0.202
-1.548 0.956 -0.409 2.600 -0.537 0.128 -0.586 0.180
-1.765 1.232 -0.413 -0.537 4.965 0.201 0.181 -1.551
0.640 -0.408 -1.638 0.128 0.201 0.547 -0.033 -0.084
0.496 -0.251 0.128 -0.586 0.181 -0.033 0.157 -0.053
0.698 -0.442 0.202 0.180 -1.551 -0.084 -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 0.566 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 1071.04766 1778.77464 202.29300 213.42982 -344.57404 -320.17571
Hartree 1717.14258 2184.27294 1053.12062 110.87051 -276.12023 -231.40376
E(xc) -214.46458 -213.42199 -214.36157 0.77342 -0.02212 -0.30546
Local -3353.77446 -4503.61866 -1847.50248 -316.60531 617.64758 545.33808
n-local -86.07930 -84.15986 -95.18390 -1.77518 -3.06472 -1.62444
augment 13.15475 12.12995 16.44101 0.23033 0.64622 0.36207
Kinetic 849.02490 822.50497 880.97776 -7.10878 5.25927 7.64281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0043168 -2.5738722 -3.2714259 -0.1851884 -0.2280456 -0.1664127
in kB -0.4011207 -0.3436500 -0.4367837 -0.0247254 -0.0304475 -0.0222186
external PRESSURE = -0.3938515 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.808E+02 0.105E+03 0.567E+02 0.788E+02 -.288E+00 -.667E+00 0.196E+01 0.685E-03 -.398E-03 0.493E-04
-.456E+02 0.285E+02 0.801E+02 0.441E+02 -.302E+02 -.790E+02 0.155E+01 0.177E+01 -.971E+00 0.573E-03 -.459E-03 0.122E-03
-.126E+03 -.128E+03 0.136E+02 0.127E+03 0.128E+03 -.136E+02 -.743E+00 -.572E+00 -.112E+00 0.296E-03 -.272E-03 0.211E-03
0.698E+02 0.168E+03 -.833E+02 -.740E+02 -.173E+03 0.865E+02 0.419E+01 0.488E+01 -.317E+01 0.693E-03 -.133E-03 -.268E-03
-.518E+02 -.112E+03 0.115E+02 0.529E+02 0.116E+03 -.119E+02 -.115E+01 -.424E+01 0.442E+00 -.123E-03 0.301E-03 -.875E-04
0.114E+03 -.164E+03 0.304E+01 -.117E+03 0.171E+03 -.374E+01 0.298E+01 -.639E+01 0.662E+00 0.498E-03 -.125E-03 0.237E-03
-.115E+02 0.230E+02 0.715E+02 0.114E+02 -.254E+02 -.765E+02 0.114E+00 0.236E+01 0.504E+01 0.174E-03 -.174E-03 0.298E-04
-.448E+02 -.377E+02 0.454E+02 0.478E+02 0.401E+02 -.496E+02 -.296E+01 -.241E+01 0.423E+01 0.916E-04 -.845E-04 0.525E-04
-.248E+02 -.441E+02 -.490E+02 0.251E+02 0.466E+02 0.541E+02 -.342E+00 -.256E+01 -.511E+01 0.655E-04 -.154E-04 0.627E-04
-.270E+02 0.734E+02 -.216E+02 0.300E+02 -.783E+02 0.227E+02 -.299E+01 0.478E+01 -.108E+01 0.181E-03 -.247E-04 -.857E-04
0.277E+02 0.395E+01 -.710E+02 -.297E+02 -.186E+01 0.759E+02 0.189E+01 -.213E+01 -.488E+01 0.143E-03 -.379E-04 -.228E-04
0.587E+02 0.419E+02 0.276E+02 -.632E+02 -.432E+02 -.309E+02 0.450E+01 0.127E+01 0.322E+01 0.141E-03 -.627E-04 -.658E-04
-.595E+02 0.784E+01 0.594E+00 0.644E+02 -.928E+01 -.531E+00 -.486E+01 0.144E+01 -.618E-01 0.859E-05 0.450E-04 -.346E-05
0.569E+01 -.380E+02 0.530E+02 -.634E+01 0.406E+02 -.577E+02 0.650E+00 -.258E+01 0.463E+01 -.498E-04 0.851E-04 -.528E-04
0.444E+01 -.462E+02 -.455E+02 -.495E+01 0.494E+02 0.496E+02 0.516E+00 -.328E+01 -.412E+01 -.395E-04 0.891E-04 0.344E-04
0.778E+02 -.143E+02 0.768E+01 -.835E+02 0.138E+02 -.831E+01 0.565E+01 0.461E+00 0.642E+00 0.290E-06 -.623E-05 0.443E-04
0.470E+01 -.563E+02 -.551E+02 -.368E+01 0.594E+02 0.597E+02 -.106E+01 -.308E+01 -.459E+01 0.114E-03 0.423E-04 0.665E-04
-.210E+01 -.536E+02 0.524E+02 0.419E+01 0.563E+02 -.568E+02 -.211E+01 -.267E+01 0.447E+01 0.106E-03 0.100E-04 0.778E-04
-.159E+03 0.126E+03 0.626E+02 0.184E+03 -.135E+03 -.837E+02 -.255E+02 0.900E+01 0.211E+02 0.129E-02 -.779E-03 -.458E-03
0.130E+03 0.164E+03 -.142E+02 -.153E+03 -.199E+03 0.176E+02 0.230E+02 0.354E+02 -.335E+01 -.589E-03 0.171E-03 -.416E-06
0.143E+03 0.549E+02 -.267E+02 -.160E+03 -.835E+02 0.276E+02 0.172E+02 0.286E+02 -.944E+00 0.945E-03 -.567E-03 0.221E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.594E+02 -.180E+02 0.853E-13 0.853E-13 -.711E-14 0.202E+02 0.594E+02 0.180E+02 0.521E-02 -.240E-02 0.163E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76894 10.19396 10.70593 0.041006 0.013924 -0.043908
6.79943 10.97047 9.35417 0.085461 0.077585 0.073419
7.53587 12.07606 9.55205 -0.076760 -0.087475 -0.128864
5.00921 7.64718 11.27828 -0.007474 -0.017438 -0.002562
24.52121 10.17209 9.69142 0.010082 0.024885 0.056700
3.63239 11.89743 10.49107 -0.041877 0.048211 -0.039338
6.77585 10.50781 8.35853 0.024914 -0.005467 -0.003469
8.10489 12.54295 8.74080 -0.010558 -0.015355 0.044397
7.59722 12.56467 10.52898 0.011254 -0.016276 0.008448
5.58157 6.73517 11.48457 0.013116 -0.077552 0.023989
4.64983 8.07462 12.22591 -0.025975 -0.028838 0.069728
4.13974 7.40241 10.65122 -0.019405 -0.007641 -0.027614
25.59742 9.85435 9.70483 -0.015051 -0.001345 0.000878
24.39151 10.71601 8.72940 -0.003474 0.007876 -0.020212
24.41811 10.86905 10.55635 0.004469 -0.032498 -0.036717
2.54446 11.80646 10.36829 0.008778 0.029923 0.015872
3.84769 12.49324 11.39109 -0.034946 0.025131 0.053278
4.05388 12.41563 9.61461 -0.015073 0.019996 -0.014923
5.87080 8.55729 10.58706 0.080318 0.081271 -0.025037
23.77183 9.04254 9.79817 0.005964 -0.013439 -0.000240
4.16166 10.57671 10.60824 -0.034770 -0.025478 -0.003825
-----------------------------------------------------------------------------------
total drift: -0.000080 0.007611 -0.006529
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7320143896 eV
energy without entropy= -111.7137078234 energy(sigma->0) = -111.72591220
d Force = 0.1184043E-02[-0.178E-04, 0.239E-02] d Energy = 0.1206954E-02-0.229E-04
d Force = 0.8527734E+00[ 0.871E+00, 0.835E+00] d Ewald = 0.8527566E+00 0.169E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8390436E-03 (-0.1778769E-01)
number of electron 54.0000026 magnetization 1.7470510
augmentation part 2.3908683 magnetization 0.1712532
free energy = -0.111732847930E+03 energy without entropy= -0.111715082158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1674528E-03 (-0.3592334E-03)
number of electron 54.0000026 magnetization 1.7465568
augmentation part 2.3913626 magnetization 0.1887201
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3765
0.3765
free energy = -0.111733015383E+03 energy without entropy= -0.111712864968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5638538E-04 (-0.2805584E-04)
number of electron 54.0000026 magnetization 1.7464383
augmentation part 2.3901570 magnetization 0.1755326
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
1.0721 0.3878
free energy = -0.111732958997E+03 energy without entropy= -0.111714804153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.2001605E-04 (-0.1475152E-04)
number of electron 54.0000026 magnetization 1.7471234
augmentation part 2.3895620 magnetization 0.1618297
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8111
1.3512 0.5411 0.5411
free energy = -0.111732979013E+03 energy without entropy= -0.111716376005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1378899E-04 (-0.2098739E-04)
number of electron 54.0000026 magnetization 1.7466379
augmentation part 2.3927112 magnetization 0.1992786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9206
2.0635 0.8423 0.3883 0.3883
free energy = -0.111732965224E+03 energy without entropy= -0.111711718223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.8530188E-04 (-0.1126286E-04)
number of electron 54.0000026 magnetization 1.7466791
augmentation part 2.3905803 magnetization 0.1744406
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9649
2.1042 1.0934 0.8487 0.3891 0.3891
free energy = -0.111732879922E+03 energy without entropy= -0.111714671271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1272061E-03 (-0.1852266E-05)
number of electron 54.0000026 magnetization 1.7467114
augmentation part 2.3905848 magnetization 0.1750169
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
2.0779 2.0779 0.9792 0.7082 0.3887 0.3887
free energy = -0.111733007129E+03 energy without entropy= -0.111714725608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4554299E-05 (-0.6616603E-06)
number of electron 54.0000026 magnetization 1.7467114
augmentation part 2.3905848 magnetization 0.1750169
free energy = -0.111733011683E+03 energy without entropy= -0.111714349606E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3378 2 -59.1443 3 -59.4252 4 -59.9833 5 -59.2836
6 -60.0700 7 -42.5677 8 -42.5520 9 -42.5619 10 -42.2470
11 -42.3245 12 -42.2199 13 -42.1749 14 -41.4884 15 -41.5046
16 -42.3537 17 -42.3574 18 -42.3345 19 -81.0421 20 -79.7169
21 -81.0792
E-fermi : -4.5798 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 -25.9483 1.00000
2 -25.4717 1.00000
3 -24.4681 1.00000
4 -19.4036 1.00000
5 -17.5066 1.00000
6 -17.1409 1.00000
7 -15.7302 1.00000
8 -14.7499 1.00000
9 -13.3694 1.00000
10 -12.2280 1.00000
11 -11.9558 1.00000
12 -11.4367 1.00000
13 -11.3571 1.00000
14 -11.1563 1.00000
15 -10.9160 1.00000
16 -10.7454 1.00000
17 -10.4246 1.00000
18 -10.3682 1.00000
19 -9.5620 1.00000
20 -9.0614 1.00000
21 -8.1558 1.00000
22 -7.8831 1.00000
23 -7.8196 1.00000
24 -7.3995 1.00000
25 -7.2308 1.00000
26 -6.4776 1.00000
27 -5.4124 1.00000
28 -4.6805 0.87196
29 -2.1332 -0.00000
30 -0.7183 -0.00000
31 -0.5738 -0.00000
32 -0.3354 -0.00000
33 -0.2404 -0.00000
34 -0.1174 -0.00000
35 -0.0734 -0.00000
36 0.1320 -0.00000
37 0.1606 -0.00000
38 0.2170 -0.00000
39 0.2708 -0.00000
40 0.3004 -0.00000
41 0.3480 -0.00000
42 0.3625 -0.00000
43 0.4250 -0.00000
44 0.4673 -0.00000
45 0.4760 -0.00000
46 0.5218 -0.00000
47 0.5603 -0.00000
48 0.5718 -0.00000
49 0.5875 -0.00000
50 0.6121 -0.00000
51 0.6297 -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 -25.8567 1.00000
2 -25.3815 1.00000
3 -23.5701 1.00000
4 -19.3622 1.00000
5 -17.4770 1.00000
6 -17.1203 1.00000
7 -15.4033 1.00000
8 -14.6791 1.00000
9 -13.2650 1.00000
10 -12.1783 1.00000
11 -11.8887 1.00000
12 -11.3857 1.00000
13 -11.3209 1.00000
14 -11.1190 1.00000
15 -10.9007 1.00000
16 -10.3732 1.00000
17 -10.2728 1.00000
18 -10.0928 1.00000
19 -9.1296 1.00000
20 -8.8795 1.00000
21 -7.9814 1.00000
22 -7.7860 1.00000
23 -7.7352 1.00000
24 -7.3555 1.00000
25 -7.1343 1.00000
26 -5.0063 1.00509
27 -4.4772 0.12296
28 -3.1629 -0.00000
29 -2.0674 -0.00000
30 -0.6201 -0.00000
31 -0.4643 -0.00000
32 -0.2707 -0.00000
33 -0.1549 -0.00000
34 -0.0718 -0.00000
35 0.0819 -0.00000
36 0.1671 -0.00000
37 0.2126 -0.00000
38 0.2676 -0.00000
39 0.2999 -0.00000
40 0.3484 -0.00000
41 0.3814 -0.00000
42 0.3975 -0.00000
43 0.4608 -0.00000
44 0.4827 -0.00000
45 0.4976 -0.00000
46 0.5418 -0.00000
47 0.5722 -0.00000
48 0.5774 -0.00000
49 0.5900 -0.00000
50 0.6348 -0.00000
51 0.6442 -0.00000
52 0.6767 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.004 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
9.202 -4.594 -1.631 -1.551 -1.747 0.643 0.497 0.691
-4.594 2.592 1.145 0.958 1.221 -0.409 -0.251 -0.438
-1.631 1.145 5.156 -0.411 -0.408 -1.639 0.129 0.200
-1.551 0.958 -0.411 2.603 -0.540 0.128 -0.587 0.181
-1.747 1.221 -0.408 -0.540 4.951 0.199 0.181 -1.546
0.643 -0.409 -1.639 0.128 0.199 0.548 -0.033 -0.083
0.497 -0.251 0.129 -0.587 0.181 -0.033 0.157 -0.053
0.691 -0.438 0.200 0.181 -1.546 -0.083 -0.053 0.509
total augmentation occupancy for first ion, spin component: 2
0.566 -0.358 0.015 -0.049 0.017 -0.011 -0.018 -0.010
-0.358 0.292 0.062 0.259 0.062 -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 0.566 0.149 -0.005 -0.051 -0.004
0.017 0.062 0.056 0.149 0.150 -0.004 -0.001 -0.043
-0.011 -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 1071.29417 1778.79342 201.24043 213.38451 -344.21873 -320.05801
Hartree 1717.36942 2183.96320 1052.44867 110.59159 -276.01888 -231.26884
E(xc) -214.46354 -213.42188 -214.36417 0.77282 -0.02113 -0.30351
Local -3354.23064 -4503.22676 -1845.86290 -316.18088 617.31054 545.01401
n-local -86.11748 -84.14704 -95.18237 -1.75460 -3.05913 -1.66089
augment 13.15642 12.12329 16.44108 0.22725 0.63720 0.37479
Kinetic 849.06198 822.44681 881.06443 -7.12266 5.16203 7.73905
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9855343 -2.5248035 -3.2706708 -0.0819708 -0.2081029 -0.1633923
in kB -0.3986129 -0.3370986 -0.4366829 -0.0109443 -0.0277848 -0.0218153
external PRESSURE = -0.3907981 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.810E+02 0.104E+03 0.568E+02 0.790E+02 -.357E+00 -.643E+00 0.200E+01 0.196E-02 0.171E-03 0.447E-02
-.451E+02 0.287E+02 0.800E+02 0.436E+02 -.304E+02 -.789E+02 0.155E+01 0.173E+01 -.975E+00 -.504E-02 -.553E-02 0.838E-02
-.126E+03 -.128E+03 0.136E+02 0.127E+03 0.128E+03 -.135E+02 -.721E+00 -.497E+00 -.806E-01 -.421E-02 -.537E-02 0.377E-02
0.696E+02 0.168E+03 -.830E+02 -.738E+02 -.173E+03 0.861E+02 0.420E+01 0.490E+01 -.316E+01 0.502E-02 0.740E-02 -.205E-02
-.517E+02 -.112E+03 0.116E+02 0.528E+02 0.116E+03 -.120E+02 -.115E+01 -.425E+01 0.444E+00 0.967E-02 0.195E-01 -.204E-02
0.113E+03 -.164E+03 0.306E+01 -.116E+03 0.171E+03 -.375E+01 0.301E+01 -.637E+01 0.686E+00 0.763E-02 -.631E-02 0.199E-02
-.116E+02 0.232E+02 0.715E+02 0.115E+02 -.256E+02 -.765E+02 0.105E+00 0.237E+01 0.504E+01 -.388E-03 -.262E-03 0.185E-02
-.449E+02 -.376E+02 0.454E+02 0.479E+02 0.400E+02 -.496E+02 -.296E+01 -.241E+01 0.422E+01 -.407E-03 -.595E-03 0.378E-03
-.247E+02 -.443E+02 -.487E+02 0.251E+02 0.468E+02 0.538E+02 -.339E+00 -.257E+01 -.507E+01 -.105E-02 -.141E-02 0.743E-03
-.271E+02 0.733E+02 -.214E+02 0.301E+02 -.782E+02 0.225E+02 -.299E+01 0.476E+01 -.107E+01 0.192E-03 0.163E-02 -.409E-03
0.277E+02 0.407E+01 -.710E+02 -.296E+02 -.199E+01 0.759E+02 0.189E+01 -.211E+01 -.488E+01 0.136E-02 0.123E-02 -.118E-02
0.586E+02 0.419E+02 0.277E+02 -.631E+02 -.431E+02 -.309E+02 0.450E+01 0.127E+01 0.322E+01 0.152E-02 0.113E-02 0.296E-03
-.595E+02 0.785E+01 0.569E+00 0.643E+02 -.929E+01 -.503E+00 -.486E+01 0.145E+01 -.646E-01 0.402E-02 0.135E-02 -.931E-04
0.573E+01 -.381E+02 0.530E+02 -.639E+01 0.406E+02 -.577E+02 0.655E+00 -.258E+01 0.463E+01 0.683E-03 0.302E-02 -.246E-02
0.448E+01 -.462E+02 -.455E+02 -.500E+01 0.495E+02 0.496E+02 0.520E+00 -.329E+01 -.414E+01 0.774E-03 0.349E-02 0.208E-02
0.779E+02 -.142E+02 0.766E+01 -.836E+02 0.137E+02 -.830E+01 0.568E+01 0.473E+00 0.640E+00 0.129E-02 -.602E-03 0.252E-03
0.474E+01 -.563E+02 -.550E+02 -.372E+01 0.594E+02 0.597E+02 -.106E+01 -.307E+01 -.459E+01 0.151E-02 -.126E-02 0.169E-04
-.215E+01 -.537E+02 0.523E+02 0.426E+01 0.564E+02 -.568E+02 -.212E+01 -.268E+01 0.447E+01 0.121E-02 -.106E-02 0.655E-03
-.158E+03 0.126E+03 0.621E+02 0.184E+03 -.135E+03 -.832E+02 -.255E+02 0.898E+01 0.210E+02 0.120E-02 0.112E-01 0.614E-02
0.130E+03 0.163E+03 -.142E+02 -.153E+03 -.199E+03 0.175E+02 0.229E+02 0.354E+02 -.335E+01 -.398E-02 -.265E-02 0.106E-02
0.142E+03 0.548E+02 -.267E+02 -.160E+03 -.833E+02 0.276E+02 0.172E+02 0.285E+02 -.936E+00 0.186E-01 -.303E-02 0.698E-02
-----------------------------------------------------------------------------------------------
-.202E+02 -.594E+02 -.181E+02 -.284E-13 0.171E-12 0.213E-13 0.202E+02 0.594E+02 0.181E+02 0.416E-01 0.220E-01 0.308E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76909 10.19569 10.70651 -0.014318 0.021444 -0.031792
6.79978 10.97046 9.35531 0.026788 -0.031439 0.047213
7.53629 12.07308 9.55089 0.007365 0.079756 -0.055659
5.00950 7.64572 11.27782 0.030898 -0.008287 -0.000599
24.52153 10.17236 9.69125 0.007747 -0.014332 0.028955
3.62996 11.89993 10.49084 0.014072 0.036559 0.004559
6.77772 10.50504 8.36121 0.021306 -0.011361 -0.012220
8.10697 12.53895 8.73992 -0.013858 -0.023401 0.043181
7.59726 12.56738 10.52721 0.005438 -0.052210 -0.040848
5.58476 6.73407 11.48227 -0.005111 -0.055084 0.015467
4.65049 8.07083 12.22696 -0.025524 -0.031737 0.058982
4.14053 7.40133 10.65004 -0.018544 -0.008500 -0.025919
25.59778 9.85416 9.70528 -0.021571 0.004513 0.000845
24.39099 10.71633 8.72940 -0.001570 0.007968 -0.017299
24.41785 10.86818 10.55563 0.002512 -0.016368 -0.013700
2.54365 11.80728 10.36888 -0.038415 0.028861 0.005279
3.84456 12.49593 11.39158 -0.037299 0.014602 0.041581
4.05159 12.41906 9.61576 -0.011256 0.024077 -0.032480
5.87030 8.55947 10.58798 0.064248 0.047796 -0.012743
23.77228 9.04188 9.79808 0.015625 0.004207 0.000618
4.16062 10.57899 10.60815 -0.008535 -0.017064 -0.003421
-----------------------------------------------------------------------------------
total drift: 0.002195 0.007025 -0.005543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7330116828 eV
energy without entropy= -111.7143496061 energy(sigma->0) = -111.72679099
d Force = 0.1007358E-02[ 0.534E-03, 0.148E-02] d Energy = 0.9972932E-03 0.101E-04
d Force = 0.7872437E+00[ 0.789E+00, 0.786E+00] d Ewald = 0.7872461E+00-0.236E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000997 1 .order -0.001007 -0.001481 -0.000534
(g-gl).g = 0.526E-02 g.g = 0.512E-02 gl.gl = 0.803E-02
g(Force) = 0.512E-02 g(Stress)= 0.000E+00 ortho =-0.407E-04
gamma = 0.65434
trial = 0.29106
opt step = 0.45493 (harmonic = 0.45493) maximal distance =0.00536861
next E = -111.733172 (d E = -0.00116)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9826247E-04 (-0.5634673E-02)
number of electron 54.0000026 magnetization 1.7468425
augmentation part 2.3906247 magnetization 0.1732631
free energy = -0.111733105391E+03 energy without entropy= -0.111715066505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5731830E-04 (-0.1143436E-03)
number of electron 54.0000026 magnetization 1.7465684
augmentation part 2.3908815 magnetization 0.1827940
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3862
0.3862
free energy = -0.111733162709E+03 energy without entropy= -0.111713797505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1999892E-04 (-0.9097240E-05)
number of electron 54.0000026 magnetization 1.7464880
augmentation part 2.3902577 magnetization 0.1760138
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
1.0170 0.4096
free energy = -0.111733142710E+03 energy without entropy= -0.111714828452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5409998E-05 (-0.5693769E-05)
number of electron 54.0000026 magnetization 1.7464880
augmentation part 2.3902577 magnetization 0.1760138
free energy = -0.111733148120E+03 energy without entropy= -0.111715697850E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3391 2 -59.1422 3 -59.4241 4 -59.9868 5 -59.2803
6 -60.0689 7 -42.5683 8 -42.5500 9 -42.5500 10 -42.2456
11 -42.3236 12 -42.2228 13 -42.1718 14 -41.4897 15 -41.5056
16 -42.3634 17 -42.3553 18 -42.3384 19 -81.0440 20 -79.7104
21 -81.0783
E-fermi : -4.5784 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 -25.9436 1.00000
2 -25.4674 1.00000
3 -24.4595 1.00000
4 -19.4119 1.00000
5 -17.5082 1.00000
6 -17.1425 1.00000
7 -15.7291 1.00000
8 -14.7473 1.00000
9 -13.3678 1.00000
10 -12.2273 1.00000
11 -11.9558 1.00000
12 -11.4353 1.00000
13 -11.3571 1.00000
14 -11.1554 1.00000
15 -10.9163 1.00000
16 -10.7423 1.00000
17 -10.4280 1.00000
18 -10.3663 1.00000
19 -9.5563 1.00000
20 -9.0582 1.00000
21 -8.1571 1.00000
22 -7.8831 1.00000
23 -7.8222 1.00000
24 -7.4035 1.00000
25 -7.2322 1.00000
26 -6.4744 1.00000
27 -5.4086 1.00000
28 -4.6811 0.87745
29 -2.1274 -0.00000
30 -0.7206 -0.00000
31 -0.5781 -0.00000
32 -0.3397 -0.00000
33 -0.2479 -0.00000
34 -0.1263 -0.00000
35 -0.0772 -0.00000
36 0.1347 -0.00000
37 0.1650 -0.00000
38 0.2185 -0.00000
39 0.2727 -0.00000
40 0.2996 -0.00000
41 0.3477 -0.00000
42 0.3583 -0.00000
43 0.4136 -0.00000
44 0.4532 -0.00000
45 0.4687 -0.00000
46 0.5251 -0.00000
47 0.5615 -0.00000
48 0.5705 -0.00000
49 0.5807 -0.00000
50 0.6201 -0.00000
51 0.6331 -0.00000
52 0.6530 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8521 1.00000
2 -25.3772 1.00000
3 -23.5620 1.00000
4 -19.3705 1.00000
5 -17.4787 1.00000
6 -17.1220 1.00000
7 -15.4026 1.00000
8 -14.6764 1.00000
9 -13.2635 1.00000
10 -12.1777 1.00000
11 -11.8887 1.00000
12 -11.3853 1.00000
13 -11.3200 1.00000
14 -11.1182 1.00000
15 -10.9010 1.00000
16 -10.3764 1.00000
17 -10.2713 1.00000
18 -10.0911 1.00000
19 -9.1244 1.00000
20 -8.8766 1.00000
21 -7.9828 1.00000
22 -7.7872 1.00000
23 -7.7374 1.00000
24 -7.3591 1.00000
25 -7.1355 1.00000
26 -5.0032 1.00525
27 -4.4737 0.11730
28 -3.1645 -0.00000
29 -2.0613 -0.00000
30 -0.6174 -0.00000
31 -0.4579 -0.00000
32 -0.2642 -0.00000
33 -0.1426 -0.00000
34 -0.0611 -0.00000
35 0.0880 -0.00000
36 0.1654 -0.00000
37 0.2172 -0.00000
38 0.2697 -0.00000
39 0.3036 -0.00000
40 0.3420 -0.00000
41 0.3861 -0.00000
42 0.4080 -0.00000
43 0.4709 -0.00000
44 0.4825 -0.00000
45 0.4998 -0.00000
46 0.5388 -0.00000
47 0.5690 -0.00000
48 0.5768 -0.00000
49 0.5916 -0.00000
50 0.6333 -0.00000
51 0.6416 -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
19.733 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 38.322 -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 4.346 -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
9.199 -4.592 -1.634 -1.553 -1.737 0.645 0.498 0.688
-4.592 2.591 1.147 0.959 1.215 -0.410 -0.252 -0.436
-1.634 1.147 5.159 -0.412 -0.405 -1.640 0.129 0.199
-1.553 0.959 -0.412 2.603 -0.541 0.129 -0.587 0.181
-1.737 1.215 -0.405 -0.541 4.944 0.198 0.182 -1.543
0.645 -0.410 -1.640 0.129 0.198 0.548 -0.033 -0.083
0.498 -0.252 0.129 -0.587 0.182 -0.033 0.157 -0.053
0.688 -0.436 0.199 0.181 -1.543 -0.083 -0.053 0.508
total augmentation occupancy for first ion, spin component: 2
0.565 -0.357 0.015 -0.050 0.016 -0.011 -0.018 -0.010
-0.357 0.292 0.062 0.259 0.062 -0.002 -0.009 -0.003
0.015 0.062 0.150 0.146 0.056 -0.043 -0.002 -0.004
-0.050 0.259 0.146 0.565 0.148 -0.005 -0.051 -0.004
0.016 0.062 0.056 0.148 0.149 -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 -0.051 -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 1071.43351 1778.80247 200.64738 213.35785 -344.02011 -319.99291
Hartree 1717.28921 2184.05977 1052.32144 110.41051 -275.89654 -231.27872
E(xc) -214.46309 -213.42206 -214.36786 0.77184 -0.02008 -0.30460
Local -3354.21645 -4503.30827 -1845.34148 -315.96651 616.92814 545.04286
n-local -86.07984 -84.09924 -95.13748 -1.75549 -3.07489 -1.63474
augment 13.13901 12.11079 16.43376 0.23174 0.64375 0.36393
Kinetic 848.95729 822.36767 881.15560 -7.07648 5.23789 7.65184
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9962185 -2.5447271 -3.3444967 -0.0265363 -0.2018415 -0.1523350
in kB -0.4000395 -0.3397587 -0.4465397 -0.0035430 -0.0269488 -0.0203390
external PRESSURE = -0.3954460 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.791E+02 -.432E+00 -.663E+00 0.194E+01 -.176E-02 -.809E-02 -.157E-01
-.449E+02 0.287E+02 0.799E+02 0.434E+02 -.305E+02 -.789E+02 0.156E+01 0.171E+01 -.991E+00 0.108E-01 0.701E-02 -.311E-01
-.127E+03 -.128E+03 0.136E+02 0.127E+03 0.129E+03 -.135E+02 -.710E+00 -.452E+00 -.644E-01 0.137E-01 0.227E-01 -.921E-02
0.695E+02 0.168E+03 -.828E+02 -.737E+02 -.173E+03 0.859E+02 0.421E+01 0.491E+01 -.315E+01 -.147E-01 -.231E-01 0.704E-02
-.516E+02 -.112E+03 0.117E+02 0.528E+02 0.116E+03 -.121E+02 -.116E+01 -.425E+01 0.439E+00 -.335E-01 -.636E-01 -.141E-02
0.113E+03 -.164E+03 0.309E+01 -.116E+03 0.171E+03 -.375E+01 0.303E+01 -.637E+01 0.701E+00 -.159E-01 0.174E-01 -.762E-02
-.116E+02 0.233E+02 0.715E+02 0.115E+02 -.257E+02 -.765E+02 0.101E+00 0.238E+01 0.503E+01 0.109E-02 0.215E-03 -.679E-02
-.450E+02 -.376E+02 0.454E+02 0.479E+02 0.400E+02 -.496E+02 -.297E+01 -.241E+01 0.421E+01 0.157E-02 0.396E-02 -.197E-02
-.247E+02 -.444E+02 -.486E+02 0.250E+02 0.469E+02 0.536E+02 -.337E+00 -.258E+01 -.504E+01 0.371E-02 0.421E-02 -.146E-02
-.272E+02 0.733E+02 -.213E+02 0.302E+02 -.781E+02 0.224E+02 -.300E+01 0.475E+01 -.106E+01 -.164E-02 -.420E-02 0.172E-02
0.277E+02 0.414E+01 -.710E+02 -.296E+02 -.206E+01 0.759E+02 0.189E+01 -.211E+01 -.488E+01 -.354E-02 -.418E-02 0.189E-02
0.586E+02 0.418E+02 0.277E+02 -.631E+02 -.431E+02 -.310E+02 0.450E+01 0.127E+01 0.323E+01 -.368E-02 -.355E-02 0.239E-03
-.595E+02 0.786E+01 0.550E+00 0.643E+02 -.929E+01 -.487E+00 -.486E+01 0.145E+01 -.672E-01 -.126E-01 -.405E-02 0.652E-03
0.576E+01 -.380E+02 0.530E+02 -.642E+01 0.406E+02 -.577E+02 0.658E+00 -.258E+01 0.463E+01 -.301E-02 -.920E-02 0.727E-02
0.450E+01 -.462E+02 -.455E+02 -.502E+01 0.495E+02 0.497E+02 0.523E+00 -.329E+01 -.414E+01 -.227E-02 -.987E-02 -.581E-02
0.779E+02 -.141E+02 0.765E+01 -.837E+02 0.137E+02 -.829E+01 0.569E+01 0.481E+00 0.639E+00 -.645E-02 0.103E-02 -.147E-02
0.476E+01 -.563E+02 -.550E+02 -.375E+01 0.593E+02 0.596E+02 -.105E+01 -.307E+01 -.458E+01 -.254E-02 0.412E-02 0.135E-02
-.218E+01 -.537E+02 0.523E+02 0.429E+01 0.564E+02 -.568E+02 -.212E+01 -.269E+01 0.447E+01 -.109E-02 0.292E-02 -.426E-02
-.158E+03 0.126E+03 0.619E+02 0.183E+03 -.135E+03 -.828E+02 -.254E+02 0.896E+01 0.210E+02 0.116E-02 -.682E-01 -.254E-01
0.130E+03 0.163E+03 -.142E+02 -.153E+03 -.199E+03 0.175E+02 0.229E+02 0.354E+02 -.334E+01 0.335E-02 0.157E-01 -.125E-02
0.142E+03 0.547E+02 -.266E+02 -.159E+03 -.833E+02 0.276E+02 0.171E+02 0.285E+02 -.944E+00 -.393E-01 -.164E-01 -.223E-01
-----------------------------------------------------------------------------------------------
-.200E+02 -.592E+02 -.179E+02 -.853E-13 0.142E-13 0.497E-13 0.201E+02 0.593E+02 0.180E+02 -.107E+00 -.135E+00 -.116E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76918 10.19666 10.70684 -0.036806 0.033004 -0.009812
6.79997 10.97045 9.35594 -0.011159 -0.096207 0.028546
7.53652 12.07140 9.55024 0.053901 0.174166 -0.016582
5.00966 7.64490 11.27757 0.053717 -0.000636 -0.001142
24.52172 10.17251 9.69116 0.001653 -0.020866 0.030054
3.62859 11.90134 10.49071 0.047337 0.025995 0.028357
6.77878 10.50347 8.36272 0.020381 -0.012541 -0.017212
8.10814 12.53670 8.73943 -0.015422 -0.027607 0.042904
7.59729 12.56890 10.52621 0.002018 -0.072102 -0.067340
5.58656 6.73345 11.48098 -0.015228 -0.041642 0.010429
4.65087 8.06870 12.22754 -0.024719 -0.032166 0.053129
4.14098 7.40072 10.64938 -0.017454 -0.008409 -0.024727
25.59798 9.85405 9.70553 -0.022647 0.003865 -0.004244
24.39070 10.71651 8.72941 0.002609 0.005411 -0.021425
24.41771 10.86769 10.55523 0.001497 -0.004141 -0.001759
2.54319 11.80774 10.36921 -0.063418 0.028299 -0.000726
3.84279 12.49745 11.39185 -0.037619 0.008459 0.035037
4.05030 12.42100 9.61641 -0.009128 0.026051 -0.042022
5.87002 8.56069 10.58850 0.052216 0.023371 -0.010506
23.77253 9.04150 9.79803 0.015629 0.000754 -0.002740
4.16003 10.58028 10.60810 0.002643 -0.013058 -0.008219
-----------------------------------------------------------------------------------
total drift: -0.001781 -0.001148 -0.002206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7331481204 eV
energy without entropy= -111.7156978495 energy(sigma->0) = -111.72733136
d Force = 0.1429547E-03[-0.145E-04, 0.300E-03] d Energy = 0.1364375E-03 0.652E-05
d Force = 0.4446705E+00[ 0.445E+00, 0.444E+00] d Ewald = 0.4446709E+00-0.423E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9215073E-03 (-0.1620887E-01)
number of electron 54.0000028 magnetization 1.7458263
augmentation part 2.3912694 magnetization 0.1883047
free energy = -0.111734064218E+03 energy without entropy= -0.111714050780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1927111E-03 (-0.3230240E-03)
number of electron 54.0000028 magnetization 1.7463450
augmentation part 2.3876566 magnetization 0.1596109
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3636
0.3636
free energy = -0.111733871507E+03 energy without entropy= -0.111718093863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1846933E-03 (-0.4223881E-04)
number of electron 54.0000028 magnetization 1.7471017
augmentation part 2.3887696 magnetization 0.1670736
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7452
0.8922 0.5982
free energy = -0.111734056200E+03 energy without entropy= -0.111716698809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1100313E-03 (-0.3709635E-04)
number of electron 54.0000028 magnetization 1.7463077
augmentation part 2.3930947 magnetization 0.2145675
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7484
1.4389 0.4031 0.4031
free energy = -0.111734166231E+03 energy without entropy= -0.111711164431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3171006E-03 (-0.2790662E-04)
number of electron 54.0000028 magnetization 1.7463994
augmentation part 2.3896267 magnetization 0.1721489
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9556
2.2530 0.8070 0.3812 0.3812
free energy = -0.111733849131E+03 energy without entropy= -0.111715943079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3158028E-03 (-0.4756367E-05)
number of electron 54.0000028 magnetization 1.7464021
augmentation part 2.3897466 magnetization 0.1740635
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
2.1669 0.3792 0.3792 0.7581 0.6765
free energy = -0.111734164933E+03 energy without entropy= -0.111715954803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1507745E-04 (-0.2688564E-05)
number of electron 54.0000028 magnetization 1.7463987
augmentation part 2.3898582 magnetization 0.1763718
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7273
2.1672 0.3792 0.3792 0.7581 0.6776 0.0021
free energy = -0.111734180011E+03 energy without entropy= -0.111715694988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3753806E-05 (-0.1444406E-06)
number of electron 54.0000028 magnetization 1.7463987
augmentation part 2.3898582 magnetization 0.1763718
free energy = -0.111734176257E+03 energy without entropy= -0.111715707733E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3350 2 -59.1404 3 -59.4225 4 -59.9946 5 -59.2794
6 -60.0683 7 -42.5681 8 -42.5705 9 -42.5550 10 -42.2421
11 -42.3181 12 -42.2187 13 -42.1735 14 -41.4881 15 -41.5089
16 -42.3577 17 -42.3528 18 -42.3398 19 -81.0418 20 -79.7126
21 -81.0713
E-fermi : -4.5773 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 -25.9314 1.00000
2 -25.4551 1.00000
3 -24.4593 1.00000
4 -19.4078 1.00000
5 -17.5055 1.00000
6 -17.1400 1.00000
7 -15.7304 1.00000
8 -14.7555 1.00000
9 -13.3622 1.00000
10 -12.2216 1.00000
11 -11.9576 1.00000
12 -11.4289 1.00000
13 -11.3513 1.00000
14 -11.1492 1.00000
15 -10.9100 1.00000
16 -10.7446 1.00000
17 -10.4211 1.00000
18 -10.3659 1.00000
19 -9.5563 1.00000
20 -9.0641 1.00000
21 -8.1597 1.00000
22 -7.8819 1.00000
23 -7.8237 1.00000
24 -7.3989 1.00000
25 -7.2327 1.00000
26 -6.4768 1.00000
27 -5.4100 1.00000
28 -4.6783 0.87287
29 -2.1352 -0.00000
30 -0.7195 -0.00000
31 -0.5792 -0.00000
32 -0.3398 -0.00000
33 -0.2393 -0.00000
34 -0.1202 -0.00000
35 -0.0810 -0.00000
36 0.1249 -0.00000
37 0.1559 -0.00000
38 0.2147 -0.00000
39 0.2649 -0.00000
40 0.2980 -0.00000
41 0.3375 -0.00000
42 0.3512 -0.00000
43 0.4151 -0.00000
44 0.4554 -0.00000
45 0.4676 -0.00000
46 0.5133 -0.00000
47 0.5461 -0.00000
48 0.5652 -0.00000
49 0.5774 -0.00000
50 0.6083 -0.00000
51 0.6223 -0.00000
52 0.6477 -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 -25.3648 1.00000
3 -23.5607 1.00000
4 -19.3665 1.00000
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19 -9.1240 1.00000
20 -8.8826 1.00000
21 -7.9845 1.00000
22 -7.7865 1.00000
23 -7.7385 1.00000
24 -7.3547 1.00000
25 -7.1359 1.00000
26 -5.0036 1.00510
27 -4.4744 0.12203
28 -3.1607 -0.00000
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33 -0.1518 -0.00000
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48 0.5940 -0.00000
49 0.6011 -0.00000
50 0.6463 -0.00000
51 0.6505 -0.00000
52 0.6852 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.732 27.538 -0.002 0.011 -0.001 -0.004 0.020 -0.002
27.538 38.435 -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
9.205 -4.595 -1.637 -1.561 -1.723 0.646 0.500 0.682
-4.595 2.592 1.149 0.963 1.207 -0.411 -0.253 -0.433
-1.637 1.149 5.160 -0.414 -0.403 -1.641 0.130 0.198
-1.561 0.963 -0.414 2.610 -0.546 0.129 -0.589 0.182
-1.723 1.207 -0.403 -0.546 4.944 0.197 0.183 -1.543
0.646 -0.411 -1.641 0.129 0.197 0.548 -0.034 -0.082
0.500 -0.253 0.130 -0.589 0.183 -0.034 0.158 -0.053
0.682 -0.433 0.198 0.182 -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 -0.011
-0.358 0.292 0.062 0.259 0.061 -0.002 -0.009 -0.003
0.015 0.062 0.150 0.147 0.056 -0.043 -0.002 -0.004
-0.050 0.259 0.147 0.566 0.148 -0.005 -0.051 -0.004
0.017 0.061 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
-0.018 -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 1071.21210 1778.44921 199.89752 212.78776 -343.70889 -320.28658
Hartree 1717.29078 2183.57334 1051.37360 110.08001 -275.68427 -231.28075
E(xc) -214.44990 -213.40745 -214.35453 0.77051 -0.01730 -0.30627
Local -3354.07864 -4502.48168 -1843.51912 -315.07149 616.41711 545.31338
n-local -86.09398 -84.09983 -95.14216 -1.73664 -3.09759 -1.64112
augment 13.15221 12.11600 16.43835 0.22603 0.64667 0.35759
Kinetic 848.96334 822.26741 881.08905 -7.09577 5.27700 7.62288
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0599435 -2.6388499 -3.2731381 -0.0395899 -0.1672741 -0.2208871
in kB -0.4085477 -0.3523255 -0.4370123 -0.0052858 -0.0223336 -0.0294917
external PRESSURE = -0.3992951 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.564E+02 -.814E+02 0.104E+03 0.570E+02 0.793E+02 -.458E+00 -.643E+00 0.204E+01 0.288E-02 -.791E-03 0.335E-03
-.451E+02 0.286E+02 0.797E+02 0.435E+02 -.303E+02 -.787E+02 0.158E+01 0.173E+01 -.101E+01 0.267E-02 -.321E-02 0.221E-02
-.126E+03 -.128E+03 0.138E+02 0.127E+03 0.128E+03 -.137E+02 -.735E+00 -.491E+00 -.381E-01 0.340E-02 -.149E-02 -.445E-03
0.692E+02 0.168E+03 -.825E+02 -.734E+02 -.173E+03 0.856E+02 0.420E+01 0.492E+01 -.313E+01 0.109E-02 -.330E-02 0.537E-03
-.516E+02 -.112E+03 0.117E+02 0.527E+02 0.116E+03 -.122E+02 -.116E+01 -.426E+01 0.408E+00 0.108E-02 0.368E-02 0.773E-02
0.113E+03 -.164E+03 0.305E+01 -.116E+03 0.170E+03 -.372E+01 0.301E+01 -.636E+01 0.703E+00 -.584E-03 0.639E-03 0.834E-03
-.117E+02 0.234E+02 0.714E+02 0.117E+02 -.258E+02 -.765E+02 0.904E-01 0.239E+01 0.503E+01 0.568E-03 -.283E-03 0.507E-03
-.451E+02 -.375E+02 0.456E+02 0.481E+02 0.399E+02 -.498E+02 -.299E+01 -.240E+01 0.424E+01 0.263E-03 -.302E-03 0.457E-03
-.246E+02 -.445E+02 -.486E+02 0.250E+02 0.470E+02 0.536E+02 -.331E+00 -.259E+01 -.505E+01 0.425E-03 -.453E-03 -.330E-03
-.273E+02 0.732E+02 -.212E+02 0.302E+02 -.780E+02 0.223E+02 -.300E+01 0.474E+01 -.105E+01 0.321E-03 -.795E-03 0.183E-03
0.276E+02 0.429E+01 -.709E+02 -.295E+02 -.225E+01 0.758E+02 0.188E+01 -.208E+01 -.488E+01 0.354E-04 -.938E-06 0.718E-03
0.585E+02 0.418E+02 0.277E+02 -.630E+02 -.430E+02 -.310E+02 0.448E+01 0.126E+01 0.322E+01 -.300E-03 -.730E-03 -.287E-03
-.595E+02 0.785E+01 0.543E+00 0.644E+02 -.930E+01 -.483E+00 -.487E+01 0.145E+01 -.679E-01 0.569E-03 0.241E-03 0.255E-03
0.580E+01 -.380E+02 0.530E+02 -.645E+01 0.406E+02 -.576E+02 0.660E+00 -.258E+01 0.462E+01 0.373E-03 0.743E-03 0.199E-04
0.453E+01 -.463E+02 -.456E+02 -.506E+01 0.496E+02 0.498E+02 0.528E+00 -.330E+01 -.416E+01 -.283E-03 0.540E-03 0.875E-03
0.779E+02 -.140E+02 0.763E+01 -.837E+02 0.136E+02 -.827E+01 0.568E+01 0.489E+00 0.635E+00 0.115E-03 0.281E-03 0.161E-03
0.485E+01 -.562E+02 -.550E+02 -.384E+01 0.593E+02 0.596E+02 -.104E+01 -.307E+01 -.458E+01 -.527E-04 0.151E-03 -.526E-04
-.217E+01 -.537E+02 0.523E+02 0.429E+01 0.565E+02 -.568E+02 -.212E+01 -.270E+01 0.447E+01 -.125E-04 0.239E-03 0.774E-04
-.157E+03 0.126E+03 0.613E+02 0.183E+03 -.135E+03 -.822E+02 -.254E+02 0.891E+01 0.209E+02 0.642E-02 0.694E-02 -.208E-03
0.130E+03 0.163E+03 -.141E+02 -.153E+03 -.199E+03 0.175E+02 0.229E+02 0.354E+02 -.333E+01 0.219E-02 -.206E-02 0.232E-02
0.142E+03 0.546E+02 -.265E+02 -.159E+03 -.831E+02 0.274E+02 0.172E+02 0.285E+02 -.909E+00 0.165E-02 -.324E-04 0.136E-02
-----------------------------------------------------------------------------------------------
-.201E+02 -.593E+02 -.181E+02 0.568E-13 0.995E-13 -.711E-14 0.201E+02 0.593E+02 0.181E+02 0.228E-01 -.241E-05 0.173E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76875 10.19879 10.70723 -0.071736 0.019456 -0.000245
6.80013 10.96894 9.35745 0.047598 -0.015588 0.012333
7.53775 12.07132 9.54890 -0.023380 0.075592 0.026230
5.01076 7.64352 11.27712 0.048655 0.013488 0.002784
24.52205 10.17244 9.69148 -0.006620 -0.041718 -0.014266
3.62705 11.90409 10.49094 0.035078 0.003952 0.036864
6.78086 10.50067 8.36495 0.016839 -0.021222 -0.020476
8.10984 12.53253 8.73928 0.021041 0.003891 -0.014317
7.59735 12.57031 10.52350 0.004574 -0.060748 -0.051798
5.58932 6.73176 11.47899 -0.026526 -0.016162 -0.000021
4.65111 8.06465 12.22935 -0.009901 -0.041561 0.016288
4.14145 7.39957 10.64788 0.012057 -0.000700 -0.005389
25.59796 9.85394 9.70589 -0.016580 0.006511 -0.007737
24.39025 10.71689 8.72908 0.008355 -0.008920 0.001443
24.41749 10.86681 10.55453 -0.003017 0.017333 0.024224
2.54145 11.80895 10.36975 -0.055543 0.030341 -0.004044
3.83926 12.50010 11.39284 -0.030718 0.001577 0.029815
4.04801 12.42462 9.61683 -0.006098 0.022864 -0.040697
5.87036 8.56310 10.58919 0.026078 -0.016428 0.018475
23.77320 9.04089 9.79791 0.019609 0.014034 -0.004084
4.15909 10.58221 10.60788 0.010236 0.014009 -0.005383
-----------------------------------------------------------------------------------
total drift: -0.002731 0.004712 -0.008148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7341762569 eV
energy without entropy= -111.7157077331 energy(sigma->0) = -111.72802008
d Force = 0.1019515E-02[ 0.654E-03, 0.138E-02] d Energy = 0.1028137E-02-0.862E-05
d Force = 0.1324555E+01[ 0.133E+01, 0.132E+01] d Ewald = 0.1324556E+01-0.165E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001028 1 .order -0.001020 -0.001385 -0.000654
(g-gl).g = 0.431E-02 g.g = 0.435E-02 gl.gl = 0.512E-02
g(Force) = 0.435E-02 g(Stress)= 0.000E+00 ortho =-0.884E-04
gamma = 0.84236
trial = 0.32383
opt step = 0.61382 (harmonic = 0.61382) maximal distance =0.00687322
next E = -111.734461 (d E = -0.00131)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1426665E-03 (-0.1299170E-01)
number of electron 54.0000029 magnetization 1.7462539
augmentation part 2.3895788 magnetization 0.1774057
free energy = -0.111734322677E+03 energy without entropy= -0.111715722274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1353989E-03 (-0.2302835E-03)
number of electron 54.0000029 magnetization 1.7461878
augmentation part 2.3887997 magnetization 0.1764739
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9124
0.9124
free energy = -0.111734458076E+03 energy without entropy= -0.111716004280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8755464E-06 (-0.1596988E-04)
number of electron 54.0000029 magnetization 1.7464303
augmentation part 2.3888657 magnetization 0.1731124
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9256
0.9256 0.9256
free energy = -0.111734457201E+03 energy without entropy= -0.111716386719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4959053E-05 (-0.1574190E-04)
number of electron 54.0000029 magnetization 1.7462778
augmentation part 2.3899489 magnetization 0.1837138
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8294
1.3159 0.9061 0.2663
free energy = -0.111734462160E+03 energy without entropy= -0.111714954132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1031233E-04 (-0.4746357E-05)
number of electron 54.0000029 magnetization 1.7460335
augmentation part 2.3896073 magnetization 0.1806661
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9533
1.3367 1.3367 0.7392 0.4005
free energy = -0.111734451847E+03 energy without entropy= -0.111715424540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7194711E-05 (-0.5231385E-05)
number of electron 54.0000029 magnetization 1.7460335
augmentation part 2.3896073 magnetization 0.1806661
free energy = -0.111734444653E+03 energy without entropy= -0.111716959283E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3352 2 -59.1407 3 -59.4227 4 -59.9999 5 -59.2760
6 -60.0697 7 -42.5681 8 -42.5911 9 -42.5586 10 -42.2402
11 -42.3107 12 -42.2140 13 -42.1725 14 -41.4714 15 -41.5244
16 -42.3558 17 -42.3533 18 -42.3423 19 -81.0417 20 -79.7057
21 -81.0698
E-fermi : -4.5753 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 -25.9228 1.00000
2 -25.4464 1.00000
3 -24.4522 1.00000
4 -19.4053 1.00000
5 -17.5044 1.00000
6 -17.1389 1.00000
7 -15.7287 1.00000
8 -14.7640 1.00000
9 -13.3586 1.00000
10 -12.2180 1.00000
11 -11.9606 1.00000
12 -11.4246 1.00000
13 -11.3474 1.00000
14 -11.1444 1.00000
15 -10.9053 1.00000
16 -10.7428 1.00000
17 -10.4159 1.00000
18 -10.3628 1.00000
19 -9.5507 1.00000
20 -9.0709 1.00000
21 -8.1631 1.00000
22 -7.8823 1.00000
23 -7.8270 1.00000
24 -7.3961 1.00000
25 -7.2353 1.00000
26 -6.4726 1.00000
27 -5.4052 1.00000
28 -4.6779 0.87715
29 -2.1434 -0.00000
30 -0.7217 -0.00000
31 -0.5826 -0.00000
32 -0.3418 -0.00000
33 -0.2435 -0.00000
34 -0.1247 -0.00000
35 -0.0849 -0.00000
36 0.1259 -0.00000
37 0.1598 -0.00000
38 0.2142 -0.00000
39 0.2643 -0.00000
40 0.2959 -0.00000
41 0.3381 -0.00000
42 0.3546 -0.00000
43 0.4036 -0.00000
44 0.4465 -0.00000
45 0.4649 -0.00000
46 0.5114 -0.00000
47 0.5483 -0.00000
48 0.5643 -0.00000
49 0.5808 -0.00000
50 0.6132 -0.00000
51 0.6213 -0.00000
52 0.6490 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8311 1.00000
2 -25.3561 1.00000
3 -23.5545 1.00000
4 -19.3642 1.00000
5 -17.4750 1.00000
6 -17.1184 1.00000
7 -15.4024 1.00000
8 -14.6933 1.00000
9 -13.2540 1.00000
10 -12.1685 1.00000
11 -11.8944 1.00000
12 -11.3770 1.00000
13 -11.3082 1.00000
14 -11.1070 1.00000
15 -10.8901 1.00000
16 -10.3645 1.00000
17 -10.2678 1.00000
18 -10.0938 1.00000
19 -9.1189 1.00000
20 -8.8899 1.00000
21 -7.9871 1.00000
22 -7.7877 1.00000
23 -7.7415 1.00000
24 -7.3522 1.00000
25 -7.1384 1.00000
26 -4.9996 1.00530
27 -4.4707 0.11755
28 -3.1610 -0.00000
29 -2.0769 -0.00000
30 -0.6206 -0.00000
31 -0.4608 -0.00000
32 -0.2652 -0.00000
33 -0.1414 -0.00000
34 -0.0598 -0.00000
35 0.0905 -0.00000
36 0.1728 -0.00000
37 0.2202 -0.00000
38 0.2785 -0.00000
39 0.3087 -0.00000
40 0.3505 -0.00000
41 0.3877 -0.00000
42 0.4106 -0.00000
43 0.4701 -0.00000
44 0.4939 -0.00000
45 0.5106 -0.00000
46 0.5511 -0.00000
47 0.5764 -0.00000
48 0.5874 -0.00000
49 0.6015 -0.00000
50 0.6431 -0.00000
51 0.6525 -0.00000
52 0.6867 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.002 -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 8.168 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 8.168 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
9.212 -4.598 -1.638 -1.567 -1.710 0.646 0.503 0.678
-4.598 2.593 1.150 0.965 1.199 -0.411 -0.254 -0.431
-1.638 1.150 5.161 -0.417 -0.401 -1.641 0.131 0.197
-1.567 0.965 -0.417 2.614 -0.550 0.130 -0.591 0.184
-1.710 1.199 -0.401 -0.550 4.945 0.197 0.184 -1.543
0.646 -0.411 -1.641 0.130 0.197 0.549 -0.034 -0.082
0.503 -0.254 0.131 -0.591 0.184 -0.034 0.158 -0.054
0.678 -0.431 0.197 0.184 -1.543 -0.082 -0.054 0.508
total augmentation occupancy for first ion, spin component: 2
0.566 -0.358 0.016 -0.049 0.018 -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 0.150 0.147 0.056 -0.043 -0.002 -0.004
-0.049 0.259 0.147 0.566 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
-0.018 -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 1071.01402 1778.12942 199.22675 212.27142 -343.42699 -320.55047
Hartree 1717.02109 2183.44224 1050.86466 109.76572 -275.61647 -231.15590
E(xc) -214.43807 -213.39548 -214.34547 0.76877 -0.01794 -0.30499
Local -3353.62802 -4502.04774 -1842.45608 -314.33378 616.18927 545.19785
n-local -86.02642 -84.02873 -95.08821 -1.74348 -3.07146 -1.69410
augment 13.14106 12.10257 16.43309 0.23228 0.63132 0.38126
Kinetic 848.81691 822.05695 881.09850 -7.01477 5.16271 7.85451
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1552774 -2.7966167 -3.3226197 -0.0538498 -0.1495597 -0.2718397
in kB -0.4212762 -0.3733897 -0.4436188 -0.0071897 -0.0199684 -0.0362946
external PRESSURE = -0.4127615 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.564E+02 -.815E+02 0.103E+03 0.571E+02 0.795E+02 -.530E+00 -.668E+00 0.203E+01 -.538E-02 -.782E-02 -.144E-01
-.452E+02 0.284E+02 0.795E+02 0.437E+02 -.301E+02 -.785E+02 0.161E+01 0.176E+01 -.104E+01 0.168E-01 0.138E-01 -.307E-01
-.126E+03 -.128E+03 0.140E+02 0.127E+03 0.128E+03 -.139E+02 -.758E+00 -.524E+00 -.161E-01 0.154E-01 0.184E-01 -.124E-01
0.690E+02 0.168E+03 -.822E+02 -.731E+02 -.173E+03 0.853E+02 0.419E+01 0.494E+01 -.312E+01 -.145E-01 -.256E-01 0.580E-02
-.515E+02 -.112E+03 0.117E+02 0.527E+02 0.116E+03 -.122E+02 -.117E+01 -.426E+01 0.394E+00 -.354E-01 -.635E-01 0.193E-01
0.113E+03 -.164E+03 0.303E+01 -.116E+03 0.170E+03 -.369E+01 0.300E+01 -.637E+01 0.708E+00 -.211E-01 0.168E-01 -.704E-02
-.118E+02 0.235E+02 0.714E+02 0.117E+02 -.259E+02 -.765E+02 0.814E-01 0.240E+01 0.503E+01 0.158E-02 0.472E-04 -.731E-02
-.452E+02 -.374E+02 0.457E+02 0.483E+02 0.398E+02 -.500E+02 -.302E+01 -.240E+01 0.427E+01 0.244E-02 0.336E-02 -.226E-02
-.246E+02 -.446E+02 -.485E+02 0.249E+02 0.471E+02 0.536E+02 -.326E+00 -.260E+01 -.505E+01 0.414E-02 0.498E-02 -.122E-02
-.273E+02 0.731E+02 -.211E+02 0.303E+02 -.778E+02 0.221E+02 -.300E+01 0.473E+01 -.104E+01 -.135E-02 -.454E-02 0.129E-02
0.276E+02 0.443E+01 -.708E+02 -.295E+02 -.241E+01 0.756E+02 0.188E+01 -.206E+01 -.487E+01 -.362E-02 -.476E-02 0.205E-02
0.584E+02 0.417E+02 0.277E+02 -.628E+02 -.430E+02 -.309E+02 0.447E+01 0.126E+01 0.321E+01 -.345E-02 -.394E-02 0.152E-03
-.595E+02 0.786E+01 0.543E+00 0.644E+02 -.930E+01 -.479E+00 -.487E+01 0.145E+01 -.668E-01 -.128E-01 -.436E-02 0.348E-03
0.583E+01 -.380E+02 0.529E+02 -.648E+01 0.406E+02 -.575E+02 0.662E+00 -.257E+01 0.461E+01 -.166E-02 -.957E-02 0.894E-02
0.457E+01 -.463E+02 -.456E+02 -.510E+01 0.496E+02 0.498E+02 0.533E+00 -.331E+01 -.417E+01 -.397E-02 -.102E-01 -.459E-02
0.779E+02 -.140E+02 0.761E+01 -.836E+02 0.135E+02 -.825E+01 0.568E+01 0.497E+00 0.632E+00 -.527E-02 0.132E-02 -.104E-02
0.493E+01 -.562E+02 -.550E+02 -.392E+01 0.592E+02 0.596E+02 -.103E+01 -.307E+01 -.458E+01 -.370E-02 0.433E-02 0.920E-03
-.217E+01 -.537E+02 0.522E+02 0.428E+01 0.565E+02 -.567E+02 -.212E+01 -.270E+01 0.447E+01 -.245E-02 0.328E-02 -.333E-02
-.157E+03 0.126E+03 0.608E+02 0.182E+03 -.134E+03 -.816E+02 -.253E+02 0.887E+01 0.209E+02 -.543E-02 -.610E-01 -.208E-01
0.130E+03 0.163E+03 -.141E+02 -.153E+03 -.199E+03 0.174E+02 0.229E+02 0.354E+02 -.331E+01 0.433E-02 0.115E-01 0.244E-02
0.142E+03 0.546E+02 -.264E+02 -.159E+03 -.830E+02 0.273E+02 0.172E+02 0.285E+02 -.895E+00 -.505E-01 -.787E-02 -.214E-01
-----------------------------------------------------------------------------------------------
-.198E+02 -.591E+02 -.180E+02 0.284E-13 0.142E-13 0.284E-13 0.200E+02 0.592E+02 0.181E+02 -.126E+00 -.125E+00 -.853E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76836 10.20070 10.70758 -0.090779 0.015861 0.030978
6.80027 10.96758 9.35880 0.095374 0.049821 -0.006228
7.53886 12.07125 9.54770 -0.092743 -0.014042 0.063348
5.01175 7.64229 11.27673 0.046429 0.026462 0.003732
24.52234 10.17238 9.69176 -0.019559 -0.043795 -0.078479
3.62566 11.90655 10.49115 0.024998 -0.017042 0.044608
6.78272 10.49817 8.36696 0.015048 -0.026334 -0.023449
8.11137 12.52879 8.73914 0.053853 0.031667 -0.065093
7.59742 12.57158 10.52107 0.006308 -0.050350 -0.037607
5.59179 6.73026 11.47720 -0.036365 0.006670 -0.009873
4.65132 8.06102 12.23097 0.003305 -0.048106 -0.015624
4.14188 7.39854 10.64654 0.037719 0.006302 0.011018
25.59794 9.85383 9.70621 -0.007668 0.005330 -0.002849
24.38985 10.71723 8.72879 0.012715 -0.014893 0.020800
24.41730 10.86603 10.55390 -0.003143 0.032320 0.054254
2.53988 11.81004 10.37023 -0.046743 0.032687 -0.007416
3.83611 12.50247 11.39374 -0.023994 -0.004743 0.024338
4.04596 12.42787 9.61721 -0.004162 0.020067 -0.039269
5.87067 8.56525 10.58981 0.000949 -0.055636 0.037788
23.77379 9.04034 9.79779 0.016810 0.006880 0.004976
4.15826 10.58394 10.60769 0.011647 0.040876 -0.009953
-----------------------------------------------------------------------------------
total drift: -0.002462 0.001811 -0.001804
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7344446526 eV
energy without entropy= -111.7169592832 energy(sigma->0) = -111.72861620
d Force = 0.2988631E-03[ 0.119E-04, 0.586E-03] d Energy = 0.2683957E-03 0.305E-04
d Force = 0.1188639E+01[ 0.119E+01, 0.119E+01] d Ewald = 0.1188641E+01-0.126E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9782622E-03 (-0.2007360E-01)
number of electron 54.0000030 magnetization 1.7450855
augmentation part 2.3905044 magnetization 0.1909984
free energy = -0.111735430110E+03 energy without entropy= -0.111715034166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3855182E-03 (-0.3955997E-03)
number of electron 54.0000030 magnetization 1.7456936
augmentation part 2.3867717 magnetization 0.1550190
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3442
0.3442
free energy = -0.111735044591E+03 energy without entropy= -0.111719990735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2887764E-03 (-0.5525760E-04)
number of electron 54.0000030 magnetization 1.7466973
augmentation part 2.3879746 magnetization 0.1640211
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
0.8243 0.6112
free energy = -0.111735333368E+03 energy without entropy= -0.111718373028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2218773E-03 (-0.5956139E-04)
number of electron 54.0000030 magnetization 1.7457134
augmentation part 2.3934306 magnetization 0.2255999
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7862
1.5794 0.3896 0.3896
free energy = -0.111735555245E+03 energy without entropy= -0.111711281935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5660864E-03 (-0.4210814E-04)
number of electron 54.0000030 magnetization 1.7457875
augmentation part 2.3891088 magnetization 0.1723097
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
2.2682 0.7677 0.3763 0.3763
free energy = -0.111734989159E+03 energy without entropy= -0.111717012214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5437481E-03 (-0.7887292E-05)
number of electron 54.0000030 magnetization 1.7457933
augmentation part 2.3891557 magnetization 0.1735257
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8234
2.0911 0.7400 0.3737 0.3737 0.5386
free energy = -0.111735532907E+03 energy without entropy= -0.111717348443E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3194070E-04 (-0.3535560E-05)
number of electron 54.0000030 magnetization 1.7457957
augmentation part 2.3892494 magnetization 0.1756206
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7511
2.1103 0.3746 0.3746 0.7740 0.6541 0.2190
free energy = -0.111735564847E+03 energy without entropy= -0.111717129474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.1800706E-04 (-0.1493314E-06)
number of electron 54.0000030 magnetization 1.7457900
augmentation part 2.3892391 magnetization 0.1756567
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8793
2.1567 0.8904 0.8904 0.3748 0.3748 0.7822 0.6854
free energy = -0.111735546840E+03 energy without entropy= -0.111717105108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3376745E-05 (-0.4177472E-07)
number of electron 54.0000030 magnetization 1.7457900
augmentation part 2.3892391 magnetization 0.1756567
free energy = -0.111735543464E+03 energy without entropy= -0.111717123630E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3354 2 -59.1377 3 -59.4162 4 -60.0023 5 -59.2770
6 -60.0773 7 -42.5604 8 -42.5789 9 -42.5783 10 -42.2357
11 -42.3043 12 -42.2022 13 -42.1753 14 -41.4626 15 -41.5235
16 -42.3417 17 -42.3578 18 -42.3351 19 -81.0396 20 -79.7098
21 -81.0780
E-fermi : -4.5745 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 -25.9244 1.00000
2 -25.4487 1.00000
3 -24.4618 1.00000
4 -19.4097 1.00000
5 -17.5034 1.00000
6 -17.1351 1.00000
7 -15.7267 1.00000
8 -14.7614 1.00000
9 -13.3604 1.00000
10 -12.2198 1.00000
11 -11.9599 1.00000
12 -11.4235 1.00000
13 -11.3433 1.00000
14 -11.1415 1.00000
15 -10.9032 1.00000
16 -10.7473 1.00000
17 -10.4190 1.00000
18 -10.3616 1.00000
19 -9.5550 1.00000
20 -9.0670 1.00000
21 -8.1625 1.00000
22 -7.8820 1.00000
23 -7.8267 1.00000
24 -7.3963 1.00000
25 -7.2380 1.00000
26 -6.4731 1.00000
27 -5.4061 1.00000
28 -4.6755 0.87295
29 -2.1359 -0.00000
30 -0.7194 -0.00000
31 -0.5785 -0.00000
32 -0.3381 -0.00000
33 -0.2340 -0.00000
34 -0.1170 -0.00000
35 -0.0816 -0.00000
36 0.1206 -0.00000
37 0.1553 -0.00000
38 0.2098 -0.00000
39 0.2571 -0.00000
40 0.2951 -0.00000
41 0.3223 -0.00000
42 0.3625 -0.00000
43 0.4247 -0.00000
44 0.4545 -0.00000
45 0.4644 -0.00000
46 0.5003 -0.00000
47 0.5393 -0.00000
48 0.5515 -0.00000
49 0.5819 -0.00000
50 0.5974 -0.00000
51 0.6129 -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 -25.8325 1.00000
2 -25.3585 1.00000
3 -23.5639 1.00000
4 -19.3686 1.00000
5 -17.4739 1.00000
6 -17.1148 1.00000
7 -15.3998 1.00000
8 -14.6907 1.00000
9 -13.2559 1.00000
10 -12.1703 1.00000
11 -11.8936 1.00000
12 -11.3753 1.00000
13 -11.3047 1.00000
14 -11.1038 1.00000
15 -10.8880 1.00000
16 -10.3678 1.00000
17 -10.2661 1.00000
18 -10.0969 1.00000
19 -9.1226 1.00000
20 -8.8852 1.00000
21 -7.9854 1.00000
22 -7.7886 1.00000
23 -7.7415 1.00000
24 -7.3525 1.00000
25 -7.1413 1.00000
26 -5.0002 1.00516
27 -4.4715 0.12189
28 -3.1579 -0.00000
29 -2.0697 -0.00000
30 -0.6252 -0.00000
31 -0.4646 -0.00000
32 -0.2678 -0.00000
33 -0.1487 -0.00000
34 -0.0646 -0.00000
35 0.0909 -0.00000
36 0.1845 -0.00000
37 0.2174 -0.00000
38 0.2885 -0.00000
39 0.3170 -0.00000
40 0.3634 -0.00000
41 0.3907 -0.00000
42 0.4172 -0.00000
43 0.4683 -0.00000
44 0.5015 -0.00000
45 0.5140 -0.00000
46 0.5611 -0.00000
47 0.5912 -0.00000
48 0.5996 -0.00000
49 0.6101 -0.00000
50 0.6537 -0.00000
51 0.6679 -0.00000
52 0.6959 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.003 0.020 -0.003
27.538 38.435 -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
9.207 -4.596 -1.624 -1.566 -1.718 0.641 0.502 0.681
-4.596 2.592 1.142 0.966 1.204 -0.408 -0.254 -0.433
-1.624 1.142 5.143 -0.416 -0.408 -1.635 0.131 0.200
-1.566 0.966 -0.416 2.613 -0.548 0.130 -0.590 0.183
-1.718 1.204 -0.408 -0.548 4.959 0.200 0.183 -1.548
0.641 -0.408 -1.635 0.130 0.200 0.546 -0.034 -0.083
0.502 -0.254 0.131 -0.590 0.183 -0.034 0.158 -0.053
0.681 -0.433 0.200 0.183 -1.548 -0.083 -0.053 0.510
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 0.150 0.147 0.056 -0.043 -0.002 -0.004
-0.050 0.259 0.147 0.567 0.147 -0.005 -0.051 -0.004
0.017 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
-0.018 -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 1070.83906 1778.41056 198.21331 211.40041 -343.00828 -320.65751
Hartree 1716.96795 2183.17997 1050.05331 109.28351 -275.38515 -231.10390
E(xc) -214.43243 -213.38386 -214.33817 0.76862 -0.01910 -0.30316
Local -3353.49993 -4501.93303 -1840.58702 -312.97247 615.61087 545.20339
n-local -86.03299 -84.08197 -95.09663 -1.75927 -3.05577 -1.72210
augment 13.15597 12.10740 16.43936 0.23150 0.62239 0.39620
Kinetic 848.91887 821.96921 881.06403 -6.96734 5.08565 7.99137
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1393501 -2.7875873 -3.3076594 -0.0150474 -0.1493898 -0.1956998
in kB -0.4191496 -0.3721841 -0.4416214 -0.0020090 -0.0199457 -0.0261288
external PRESSURE = -0.4109850 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.817E+02 0.103E+03 0.570E+02 0.796E+02 -.489E+00 -.715E+00 0.208E+01 0.216E-02 -.213E-03 -.526E-03
-.453E+02 0.288E+02 0.793E+02 0.438E+02 -.305E+02 -.783E+02 0.156E+01 0.175E+01 -.104E+01 0.552E-02 0.152E-03 0.187E-02
-.126E+03 -.128E+03 0.143E+02 0.127E+03 0.128E+03 -.143E+02 -.716E+00 -.536E+00 -.537E-01 0.207E-02 -.224E-02 0.135E-02
0.688E+02 0.168E+03 -.820E+02 -.729E+02 -.173E+03 0.851E+02 0.415E+01 0.494E+01 -.311E+01 0.126E-02 -.393E-02 0.126E-03
-.515E+02 -.112E+03 0.119E+02 0.527E+02 0.116E+03 -.124E+02 -.117E+01 -.425E+01 0.446E+00 -.236E-02 -.596E-02 -.834E-02
0.113E+03 -.164E+03 0.295E+01 -.116E+03 0.170E+03 -.363E+01 0.297E+01 -.638E+01 0.680E+00 -.278E-02 0.315E-02 0.164E-02
-.119E+02 0.236E+02 0.713E+02 0.118E+02 -.260E+02 -.763E+02 0.780E-01 0.240E+01 0.502E+01 0.711E-03 -.537E-04 0.197E-03
-.454E+02 -.372E+02 0.457E+02 0.484E+02 0.396E+02 -.500E+02 -.303E+01 -.237E+01 0.426E+01 0.154E-03 -.276E-03 0.630E-03
-.246E+02 -.447E+02 -.486E+02 0.250E+02 0.473E+02 0.537E+02 -.332E+00 -.263E+01 -.508E+01 0.303E-03 -.506E-03 -.407E-03
-.273E+02 0.731E+02 -.209E+02 0.303E+02 -.778E+02 0.219E+02 -.299E+01 0.473E+01 -.103E+01 0.157E-03 -.595E-03 0.836E-04
0.276E+02 0.462E+01 -.707E+02 -.295E+02 -.264E+01 0.756E+02 0.188E+01 -.203E+01 -.486E+01 -.167E-03 -.119E-03 0.604E-03
0.583E+02 0.417E+02 0.278E+02 -.627E+02 -.429E+02 -.309E+02 0.445E+01 0.125E+01 0.320E+01 -.331E-03 -.695E-03 -.260E-03
-.596E+02 0.782E+01 0.490E+00 0.644E+02 -.926E+01 -.419E+00 -.487E+01 0.145E+01 -.744E-01 -.643E-03 -.564E-03 -.631E-05
0.585E+01 -.381E+02 0.529E+02 -.650E+01 0.406E+02 -.575E+02 0.665E+00 -.258E+01 0.461E+01 -.698E-03 -.734E-03 -.197E-03
0.458E+01 -.462E+02 -.456E+02 -.511E+01 0.496E+02 0.498E+02 0.531E+00 -.330E+01 -.415E+01 0.198E-03 -.467E-03 -.528E-03
0.778E+02 -.139E+02 0.761E+01 -.834E+02 0.135E+02 -.824E+01 0.565E+01 0.497E+00 0.631E+00 -.634E-03 0.504E-03 0.259E-03
0.506E+01 -.561E+02 -.550E+02 -.406E+01 0.592E+02 0.596E+02 -.101E+01 -.307E+01 -.459E+01 -.431E-03 0.683E-03 0.319E-03
-.210E+01 -.537E+02 0.522E+02 0.418E+01 0.564E+02 -.566E+02 -.210E+01 -.270E+01 0.446E+01 -.215E-03 0.767E-03 -.228E-03
-.157E+03 0.125E+03 0.603E+02 0.182E+03 -.134E+03 -.811E+02 -.254E+02 0.874E+01 0.208E+02 0.508E-02 -.715E-03 0.272E-03
0.130E+03 0.164E+03 -.142E+02 -.153E+03 -.199E+03 0.175E+02 0.229E+02 0.354E+02 -.335E+01 0.478E-02 -.270E-02 -.767E-03
0.142E+03 0.546E+02 -.261E+02 -.159E+03 -.830E+02 0.270E+02 0.172E+02 0.285E+02 -.824E+00 -.270E-02 0.140E-02 0.290E-03
-----------------------------------------------------------------------------------------------
-.199E+02 -.591E+02 -.181E+02 -.284E-13 -.284E-13 0.711E-14 0.199E+02 0.591E+02 0.181E+02 0.114E-01 -.131E-01 -.363E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76626 10.20332 10.70857 -0.055891 -0.028062 0.025820
6.80215 10.96682 9.36034 0.045165 0.000616 -0.028494
7.53853 12.07091 9.54738 -0.031345 0.000913 -0.022180
5.01379 7.64127 11.27631 0.004538 0.012436 0.002772
24.52235 10.17151 9.69069 -0.018739 -0.014418 -0.031986
3.62443 11.90924 10.49220 -0.034292 -0.005778 -0.002259
6.78526 10.49464 8.36898 0.017194 -0.017993 -0.002455
8.11421 12.52481 8.73780 0.036380 0.026427 -0.045139
7.59760 12.57221 10.51744 0.004841 -0.010946 0.031917
5.59414 6.72854 11.47485 -0.036245 0.019763 -0.016106
4.65165 8.05573 12.23266 0.016172 -0.046437 -0.038728
4.14307 7.39739 10.64511 0.067465 0.015198 0.031906
25.59778 9.85380 9.70654 0.002678 0.006468 -0.004356
24.38960 10.71738 8.72881 0.010371 -0.012494 0.009253
24.41701 10.86565 10.55412 0.000910 0.011070 0.026084
2.53714 11.81195 10.37069 0.002093 0.034311 -0.004080
3.83182 12.50528 11.39527 -0.010293 -0.008253 0.025628
4.04338 12.43219 9.61697 -0.012288 0.001368 -0.003048
5.87107 8.56687 10.59125 -0.007560 -0.032155 0.050685
23.77482 9.03980 9.79774 0.005862 -0.001767 0.001836
4.15745 10.58679 10.60727 -0.007016 0.049732 -0.007069
-----------------------------------------------------------------------------------
total drift: -0.003025 -0.002115 -0.000379
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7355434637 eV
energy without entropy= -111.7171236304 energy(sigma->0) = -111.72940352
d Force = 0.1116368E-02[ 0.679E-03, 0.155E-02] d Energy = 0.1098811E-02 0.176E-04
d Force = 0.9073046E+00[ 0.911E+00, 0.904E+00] d Ewald = 0.9073057E+00-0.112E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001099 1 .order -0.001116 -0.001553 -0.000679
(g-gl).g = 0.412E-02 g.g = 0.412E-02 gl.gl = 0.435E-02
g(Force) = 0.412E-02 g(Stress)= 0.000E+00 ortho = 0.409E-04
gamma = 0.94722
trial = 0.37317
opt step = 0.66315 (harmonic = 0.66315) maximal distance =0.00767563
next E = -111.735825 (d E = -0.00138)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1988149E-03 (-0.1211009E-01)
number of electron 54.0000030 magnetization 1.7454103
augmentation part 2.3896360 magnetization 0.1796852
free energy = -0.111735745655E+03 energy without entropy= -0.111716769798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3230971E-04 (-0.2094954E-03)
number of electron 54.0000030 magnetization 1.7455544
augmentation part 2.3887064 magnetization 0.1730494
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5924
0.5924
free energy = -0.111735777965E+03 energy without entropy= -0.111717855186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3440333E-04 (-0.1437015E-04)
number of electron 54.0000030 magnetization 1.7460603
augmentation part 2.3888662 magnetization 0.1718456
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0690
1.3437 0.7943
free energy = -0.111735812368E+03 energy without entropy= -0.111717778520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2396348E-04 (-0.1969530E-04)
number of electron 54.0000030 magnetization 1.7457690
augmentation part 2.3917858 magnetization 0.2048901
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7704
1.5733 0.5688 0.1692
free energy = -0.111735836332E+03 energy without entropy= -0.111713892402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1936935E-03 (-0.6012294E-05)
number of electron 54.0000030 magnetization 1.7454188
augmentation part 2.3906430 magnetization 0.1908681
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9609
2.1808 0.8602 0.4013 0.4013
free energy = -0.111735642638E+03 energy without entropy= -0.111715373729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5354620E-04 (-0.6962088E-05)
number of electron 54.0000030 magnetization 1.7454875
augmentation part 2.3888363 magnetization 0.1703182
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0428
1.9010 1.8046 0.7384 0.3851 0.3851
free energy = -0.111735696185E+03 energy without entropy= -0.111717902396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1414015E-03 (-0.2659022E-05)
number of electron 54.0000030 magnetization 1.7454281
augmentation part 2.3894096 magnetization 0.1778910
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
2.1306 1.0551 1.0551 0.6897 0.3796 0.3796
free energy = -0.111735837586E+03 energy without entropy= -0.111717105191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.9444036E-05 (-0.1931051E-05)
number of electron 54.0000030 magnetization 1.7454281
augmentation part 2.3894096 magnetization 0.1778910
free energy = -0.111735847030E+03 energy without entropy= -0.111717412534E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3378 2 -59.1375 3 -59.4130 4 -60.0031 5 -59.2766
6 -60.0831 7 -42.5546 8 -42.5697 9 -42.5941 10 -42.2328
11 -42.2981 12 -42.1923 13 -42.1768 14 -41.4605 15 -41.5168
16 -42.3320 17 -42.3628 18 -42.3300 19 -81.0391 20 -79.7093
21 -81.0858
E-fermi : -4.5740 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 -25.9268 1.00000
2 -25.4512 1.00000
3 -24.4663 1.00000
4 -19.4143 1.00000
5 -17.5032 1.00000
6 -17.1325 1.00000
7 -15.7238 1.00000
8 -14.7604 1.00000
9 -13.3626 1.00000
10 -12.2219 1.00000
11 -11.9602 1.00000
12 -11.4234 1.00000
13 -11.3408 1.00000
14 -11.1393 1.00000
15 -10.9019 1.00000
16 -10.7489 1.00000
17 -10.4223 1.00000
18 -10.3596 1.00000
19 -9.5559 1.00000
20 -9.0649 1.00000
21 -8.1629 1.00000
22 -7.8825 1.00000
23 -7.8276 1.00000
24 -7.3975 1.00000
25 -7.2408 1.00000
26 -6.4702 1.00000
27 -5.4044 1.00000
28 -4.6749 0.87269
29 -2.1312 -0.00000
30 -0.7214 -0.00000
31 -0.5783 -0.00000
32 -0.3375 -0.00000
33 -0.2350 -0.00000
34 -0.1180 -0.00000
35 -0.0785 -0.00000
36 0.1232 -0.00000
37 0.1560 -0.00000
38 0.2097 -0.00000
39 0.2605 -0.00000
40 0.2963 -0.00000
41 0.3225 -0.00000
42 0.3624 -0.00000
43 0.4256 -0.00000
44 0.4544 -0.00000
45 0.4649 -0.00000
46 0.5015 -0.00000
47 0.5444 -0.00000
48 0.5523 -0.00000
49 0.5810 -0.00000
50 0.5980 -0.00000
51 0.6124 -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 -25.8348 1.00000
2 -25.3612 1.00000
3 -23.5695 1.00000
4 -19.3733 1.00000
5 -17.4736 1.00000
6 -17.1122 1.00000
7 -15.3969 1.00000
8 -14.6897 1.00000
9 -13.2583 1.00000
10 -12.1724 1.00000
11 -11.8939 1.00000
12 -11.3747 1.00000
13 -11.3026 1.00000
14 -11.1013 1.00000
15 -10.8866 1.00000
16 -10.3713 1.00000
17 -10.2641 1.00000
18 -10.0982 1.00000
19 -9.1237 1.00000
20 -8.8826 1.00000
21 -7.9848 1.00000
22 -7.7902 1.00000
23 -7.7426 1.00000
24 -7.3537 1.00000
25 -7.1444 1.00000
26 -4.9989 1.00523
27 -4.4711 0.12207
28 -3.1578 -0.00000
29 -2.0651 -0.00000
30 -0.6240 -0.00000
31 -0.4646 -0.00000
32 -0.2661 -0.00000
33 -0.1466 -0.00000
34 -0.0628 -0.00000
35 0.0934 -0.00000
36 0.1786 -0.00000
37 0.2163 -0.00000
38 0.2941 -0.00000
39 0.3211 -0.00000
40 0.3574 -0.00000
41 0.3917 -0.00000
42 0.4165 -0.00000
43 0.4684 -0.00000
44 0.5029 -0.00000
45 0.5126 -0.00000
46 0.5522 -0.00000
47 0.5842 -0.00000
48 0.5979 -0.00000
49 0.6114 -0.00000
50 0.6500 -0.00000
51 0.6612 -0.00000
52 0.6964 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.733 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
9.204 -4.594 -1.613 -1.565 -1.724 0.636 0.502 0.683
-4.594 2.592 1.135 0.965 1.208 -0.405 -0.254 -0.434
-1.613 1.135 5.130 -0.415 -0.415 -1.630 0.131 0.202
-1.565 0.965 -0.415 2.610 -0.547 0.130 -0.589 0.182
-1.724 1.208 -0.415 -0.547 4.970 0.202 0.183 -1.552
0.636 -0.405 -1.630 0.130 0.202 0.544 -0.034 -0.084
0.502 -0.254 0.131 -0.589 0.183 -0.034 0.158 -0.053
0.683 -0.434 0.202 0.182 -1.552 -0.084 -0.053 0.511
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 0.150 0.147 0.055 -0.043 -0.002 -0.004
-0.050 0.259 0.147 0.566 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
-0.011 -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 1070.70116 1778.63006 197.42188 210.71899 -342.68260 -320.73774
Hartree 1716.82500 2183.07887 1049.54081 108.90459 -275.24169 -231.03140
E(xc) -214.42769 -213.37452 -214.33312 0.76813 -0.01943 -0.30337
Local -3353.27750 -4501.95314 -1839.33337 -311.93733 615.22438 545.11168
n-local -86.00346 -84.09934 -95.08473 -1.77851 -3.03538 -1.74793
augment 13.15829 12.10496 16.43953 0.23437 0.61426 0.40942
Kinetic 848.93589 821.86179 881.05235 -6.89913 5.01758 8.13509
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1441638 -2.8071845 -3.3525024 0.0111073 -0.1228634 -0.1642506
in kB -0.4197923 -0.3748006 -0.4476086 0.0014830 -0.0164041 -0.0219299
external PRESSURE = -0.4140672 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.817E+02 0.103E+03 0.570E+02 0.797E+02 -.472E+00 -.768E+00 0.207E+01 -.653E-03 -.613E-03 -.497E-03
-.453E+02 0.291E+02 0.792E+02 0.438E+02 -.308E+02 -.782E+02 0.153E+01 0.174E+01 -.105E+01 0.917E-03 -.350E-03 -.883E-03
-.126E+03 -.128E+03 0.145E+02 0.127E+03 0.129E+03 -.145E+02 -.684E+00 -.547E+00 -.824E-01 0.124E-02 0.778E-03 0.340E-04
0.686E+02 0.168E+03 -.818E+02 -.728E+02 -.173E+03 0.849E+02 0.413E+01 0.494E+01 -.310E+01 0.279E-03 -.108E-02 -.475E-03
-.515E+02 -.112E+03 0.120E+02 0.527E+02 0.116E+03 -.125E+02 -.117E+01 -.424E+01 0.479E+00 -.876E-03 -.329E-02 -.542E-02
0.113E+03 -.164E+03 0.289E+01 -.116E+03 0.170E+03 -.359E+01 0.295E+01 -.638E+01 0.658E+00 -.134E-02 0.777E-03 0.452E-03
-.119E+02 0.237E+02 0.712E+02 0.119E+02 -.261E+02 -.762E+02 0.757E-01 0.241E+01 0.500E+01 0.135E-03 -.238E-03 -.346E-03
-.455E+02 -.370E+02 0.457E+02 0.485E+02 0.394E+02 -.500E+02 -.303E+01 -.235E+01 0.426E+01 0.252E-03 0.919E-04 -.457E-04
-.246E+02 -.449E+02 -.486E+02 0.250E+02 0.475E+02 0.538E+02 -.338E+00 -.265E+01 -.510E+01 0.157E-03 0.202E-03 0.816E-04
-.274E+02 0.731E+02 -.208E+02 0.303E+02 -.778E+02 0.218E+02 -.299E+01 0.473E+01 -.102E+01 -.405E-04 -.567E-04 -.860E-04
0.276E+02 0.478E+01 -.707E+02 -.295E+02 -.281E+01 0.755E+02 0.189E+01 -.201E+01 -.486E+01 -.802E-04 -.158E-03 -.258E-04
0.582E+02 0.416E+02 0.278E+02 -.626E+02 -.429E+02 -.309E+02 0.444E+01 0.125E+01 0.320E+01 0.487E-04 -.128E-03 -.278E-04
-.596E+02 0.779E+01 0.449E+00 0.645E+02 -.923E+01 -.373E+00 -.488E+01 0.145E+01 -.798E-01 -.397E-03 -.213E-03 0.379E-05
0.587E+01 -.381E+02 0.529E+02 -.653E+01 0.407E+02 -.575E+02 0.666E+00 -.259E+01 0.461E+01 -.377E-03 -.428E-03 -.305E-05
0.459E+01 -.462E+02 -.456E+02 -.512E+01 0.495E+02 0.497E+02 0.531E+00 -.329E+01 -.414E+01 0.199E-03 -.265E-03 -.429E-03
0.777E+02 -.139E+02 0.761E+01 -.833E+02 0.134E+02 -.824E+01 0.563E+01 0.497E+00 0.631E+00 0.102E-03 0.192E-03 0.150E-03
0.517E+01 -.561E+02 -.550E+02 -.417E+01 0.591E+02 0.597E+02 -.996E+00 -.307E+01 -.459E+01 -.361E-03 0.968E-04 -.159E-03
-.204E+01 -.537E+02 0.521E+02 0.411E+01 0.564E+02 -.565E+02 -.208E+01 -.269E+01 0.445E+01 -.336E-03 0.943E-04 0.234E-03
-.157E+03 0.125E+03 0.600E+02 0.182E+03 -.133E+03 -.808E+02 -.254E+02 0.865E+01 0.208E+02 0.901E-04 -.306E-02 -.756E-03
0.130E+03 0.164E+03 -.143E+02 -.153E+03 -.199E+03 0.177E+02 0.229E+02 0.354E+02 -.339E+01 0.444E-05 -.802E-03 -.419E-03
0.142E+03 0.546E+02 -.259E+02 -.159E+03 -.830E+02 0.267E+02 0.172E+02 0.285E+02 -.775E+00 -.387E-02 0.213E-02 -.735E-03
-----------------------------------------------------------------------------------------------
-.198E+02 -.590E+02 -.180E+02 -.284E-13 0.284E-13 0.711E-14 0.198E+02 0.590E+02 0.180E+02 -.491E-02 -.632E-02 -.935E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76462 10.20535 10.70933 -0.022471 -0.060124 0.024801
6.80362 10.96624 9.36153 0.007381 -0.040202 -0.045664
7.53828 12.07065 9.54713 0.016290 0.010637 -0.088770
5.01538 7.64047 11.27598 -0.027625 0.000966 0.001771
24.52236 10.17083 9.68986 -0.020355 0.014231 -0.003909
3.62347 11.91134 10.49302 -0.079736 0.003568 -0.038888
6.78723 10.49189 8.37055 0.019404 -0.010390 0.014789
8.11641 12.52171 8.73676 0.021949 0.021736 -0.028349
7.59775 12.57271 10.51461 0.003302 0.019574 0.086177
5.59597 6.72720 11.47302 -0.036177 0.029983 -0.020966
4.65189 8.05162 12.23398 0.025997 -0.044653 -0.056027
4.14400 7.39651 10.64400 0.089896 0.021921 0.047839
25.59766 9.85378 9.70680 0.011972 0.005844 -0.003859
24.38940 10.71750 8.72882 0.008476 -0.010547 0.000330
24.41678 10.86535 10.55428 0.004863 -0.004164 0.007502
2.53500 11.81343 10.37104 0.038852 0.035861 -0.001355
3.82850 12.50747 11.39645 0.000164 -0.010526 0.027209
4.04138 12.43555 9.61678 -0.018856 -0.012611 0.024587
5.87138 8.56814 10.59237 -0.014785 -0.014036 0.059049
23.77561 9.03938 9.79771 -0.004592 -0.015713 0.000786
4.15681 10.58900 10.60695 -0.023948 0.058645 -0.007053
-----------------------------------------------------------------------------------
total drift: 0.002029 -0.006493 -0.000788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7358470300 eV
energy without entropy= -111.7174125338 energy(sigma->0) = -111.72970220
d Force = 0.2712448E-03[ 0.147E-04, 0.528E-03] d Energy = 0.3035664E-03-0.323E-04
d Force = 0.7098402E+00[ 0.712E+00, 0.708E+00] d Ewald = 0.7098408E+00-0.555E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8852850E-03 (-0.2587325E-01)
number of electron 54.0000029 magnetization 1.7454922
augmentation part 2.3901343 magnetization 0.1747709
free energy = -0.111736722871E+03 energy without entropy= -0.111718297653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2529510E-03 (-0.4934930E-03)
number of electron 54.0000029 magnetization 1.7449418
augmentation part 2.3904884 magnetization 0.1848893
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
0.6102
free energy = -0.111736975822E+03 energy without entropy= -0.111717264793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1003191E-03 (-0.3199622E-04)
number of electron 54.0000029 magnetization 1.7451654
augmentation part 2.3886636 magnetization 0.1653997
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6594
1.0211 0.2977
free energy = -0.111736875503E+03 energy without entropy= -0.111719920676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4850379E-04 (-0.1538323E-04)
number of electron 54.0000029 magnetization 1.7457919
augmentation part 2.3892132 magnetization 0.1667714
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9427
1.6780 0.6458 0.5045
free energy = -0.111736924007E+03 energy without entropy= -0.111719498332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4226607E-04 (-0.2207064E-04)
number of electron 54.0000029 magnetization 1.7452096
augmentation part 2.3924193 magnetization 0.2047231
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9598
2.2165 0.8540 0.3844 0.3844
free energy = -0.111736966273E+03 energy without entropy= -0.111714946734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1803056E-03 (-0.1438159E-04)
number of electron 54.0000029 magnetization 1.7452087
augmentation part 2.3898812 magnetization 0.1737490
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9749
2.2566 1.0528 0.7963 0.3844 0.3844
free energy = -0.111736785967E+03 energy without entropy= -0.111718482379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2001740E-03 (-0.2189057E-05)
number of electron 54.0000029 magnetization 1.7452321
augmentation part 2.3897511 magnetization 0.1729595
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0309
2.2652 1.3279 1.1622 0.3851 0.3851 0.6600
free energy = -0.111736986141E+03 energy without entropy= -0.111718780857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1641556E-04 (-0.1487600E-05)
number of electron 54.0000029 magnetization 1.7452105
augmentation part 2.3899855 magnetization 0.1766220
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9379
2.2841 1.0228 1.0228 0.3850 0.3850 0.7894 0.6766
free energy = -0.111737002557E+03 energy without entropy= -0.111718340280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2927220E-05 (-0.4811686E-06)
number of electron 54.0000029 magnetization 1.7452105
augmentation part 2.3899855 magnetization 0.1766220
free energy = -0.111737005484E+03 energy without entropy= -0.111718443554E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3416 2 -59.1339 3 -59.4087 4 -60.0008 5 -59.2778
6 -60.0867 7 -42.5561 8 -42.5667 9 -42.5808 10 -42.2344
11 -42.3066 12 -42.2039 13 -42.1742 14 -41.4640 15 -41.5114
16 -42.3432 17 -42.3537 18 -42.3277 19 -81.0448 20 -79.7092
21 -81.0916
E-fermi : -4.5730 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 -25.9337 1.00000
2 -25.4610 1.00000
3 -24.4689 1.00000
4 -19.4091 1.00000
5 -17.5098 1.00000
6 -17.1384 1.00000
7 -15.7222 1.00000
8 -14.7539 1.00000
9 -13.3664 1.00000
10 -12.2304 1.00000
11 -11.9569 1.00000
12 -11.4261 1.00000
13 -11.3445 1.00000
14 -11.1455 1.00000
15 -10.9106 1.00000
16 -10.7477 1.00000
17 -10.4174 1.00000
18 -10.3602 1.00000
19 -9.5571 1.00000
20 -9.0609 1.00000
21 -8.1655 1.00000
22 -7.8845 1.00000
23 -7.8247 1.00000
24 -7.3938 1.00000
25 -7.2453 1.00000
26 -6.4676 1.00000
27 -5.4045 1.00000
28 -4.6738 0.87235
29 -2.1242 -0.00000
30 -0.7207 -0.00000
31 -0.5798 -0.00000
32 -0.3371 -0.00000
33 -0.2346 -0.00000
34 -0.1176 -0.00000
35 -0.0764 -0.00000
36 0.1252 -0.00000
37 0.1550 -0.00000
38 0.2105 -0.00000
39 0.2616 -0.00000
40 0.2958 -0.00000
41 0.3219 -0.00000
42 0.3609 -0.00000
43 0.4267 -0.00000
44 0.4529 -0.00000
45 0.4681 -0.00000
46 0.5028 -0.00000
47 0.5447 -0.00000
48 0.5555 -0.00000
49 0.5795 -0.00000
50 0.5966 -0.00000
51 0.6211 -0.00000
52 0.6328 -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 -25.3710 1.00000
3 -23.5728 1.00000
4 -19.3680 1.00000
5 -17.4801 1.00000
6 -17.1180 1.00000
7 -15.3952 1.00000
8 -14.6831 1.00000
9 -13.2625 1.00000
10 -12.1809 1.00000
11 -11.8906 1.00000
12 -11.3771 1.00000
13 -11.3065 1.00000
14 -11.1075 1.00000
15 -10.8954 1.00000
16 -10.3663 1.00000
17 -10.2650 1.00000
18 -10.0958 1.00000
19 -9.1249 1.00000
20 -8.8782 1.00000
21 -7.9876 1.00000
22 -7.7919 1.00000
23 -7.7397 1.00000
24 -7.3503 1.00000
25 -7.1488 1.00000
26 -4.9991 1.00512
27 -4.4702 0.12252
28 -3.1572 -0.00000
29 -2.0584 -0.00000
30 -0.6227 -0.00000
31 -0.4701 -0.00000
32 -0.2666 -0.00000
33 -0.1494 -0.00000
34 -0.0640 -0.00000
35 0.0915 -0.00000
36 0.1741 -0.00000
37 0.2116 -0.00000
38 0.2917 -0.00000
39 0.3225 -0.00000
40 0.3528 -0.00000
41 0.3869 -0.00000
42 0.4129 -0.00000
43 0.4659 -0.00000
44 0.4991 -0.00000
45 0.5095 -0.00000
46 0.5488 -0.00000
47 0.5817 -0.00000
48 0.5955 -0.00000
49 0.6085 -0.00000
50 0.6436 -0.00000
51 0.6550 -0.00000
52 0.6941 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.003
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
-0.002 -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 8.167 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 27.456 -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 4.354 -0.004 -0.004 8.124
-0.016 -0.022 8.126 -0.003 -0.004 15.169 -0.006 -0.007
-0.015 -0.020 -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
9.197 -4.591 -1.615 -1.559 -1.727 0.636 0.500 0.684
-4.591 2.590 1.136 0.962 1.210 -0.405 -0.253 -0.435
-1.615 1.136 5.126 -0.413 -0.426 -1.629 0.130 0.207
-1.559 0.962 -0.413 2.603 -0.541 0.130 -0.587 0.180
-1.727 1.210 -0.426 -0.541 4.970 0.206 0.181 -1.553
0.636 -0.405 -1.629 0.130 0.206 0.544 -0.034 -0.086
0.500 -0.253 0.130 -0.587 0.181 -0.034 0.157 -0.052
0.684 -0.435 0.207 0.180 -1.553 -0.086 -0.052 0.511
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 0.259 0.060 -0.001 -0.009 -0.003
0.015 0.062 0.150 0.148 0.055 -0.043 -0.002 -0.004
-0.050 0.259 0.148 0.565 0.145 -0.005 -0.051 -0.004
0.017 0.060 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 -0.051 -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 1070.39770 1778.85087 196.58793 209.40354 -342.82445 -320.70322
Hartree 1716.55608 2182.83599 1049.04987 108.22094 -275.31021 -230.91883
E(xc) -214.43338 -213.37726 -214.33893 0.76706 -0.02087 -0.30424
Local -3352.67973 -4501.84112 -1838.06008 -309.99104 615.44854 544.87334
n-local -86.05216 -84.13909 -95.12951 -1.80566 -3.00583 -1.76110
augment 13.16420 12.10598 16.44482 0.23991 0.60722 0.42087
Kinetic 849.01435 821.83437 881.10767 -6.80326 4.98384 8.28352
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0887920 -2.7861117 -3.3940839 0.0314995 -0.1217599 -0.1096645
in kB -0.4123994 -0.3719871 -0.4531604 0.0042056 -0.0162567 -0.0146418
external PRESSURE = -0.4125156 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.817E+02 0.102E+03 0.570E+02 0.797E+02 -.473E+00 -.762E+00 0.203E+01 -.810E-03 -.111E-02 0.680E-03
-.454E+02 0.294E+02 0.788E+02 0.439E+02 -.311E+02 -.777E+02 0.149E+01 0.176E+01 -.105E+01 0.305E-03 -.193E-02 0.633E-03
-.125E+03 -.128E+03 0.148E+02 0.126E+03 0.129E+03 -.148E+02 -.656E+00 -.559E+00 -.531E-01 0.236E-03 -.157E-02 -.212E-03
0.685E+02 0.168E+03 -.816E+02 -.727E+02 -.173E+03 0.847E+02 0.414E+01 0.494E+01 -.308E+01 -.132E-03 -.735E-03 -.345E-03
-.514E+02 -.112E+03 0.121E+02 0.526E+02 0.116E+03 -.126E+02 -.116E+01 -.423E+01 0.521E+00 0.450E-03 0.493E-03 -.424E-02
0.113E+03 -.164E+03 0.288E+01 -.116E+03 0.170E+03 -.357E+01 0.298E+01 -.638E+01 0.672E+00 -.839E-03 -.202E-02 0.731E-03
-.120E+02 0.239E+02 0.712E+02 0.119E+02 -.263E+02 -.762E+02 0.716E-01 0.243E+01 0.501E+01 0.471E-04 -.363E-03 0.153E-03
-.456E+02 -.368E+02 0.457E+02 0.486E+02 0.392E+02 -.500E+02 -.305E+01 -.233E+01 0.425E+01 0.582E-04 -.265E-03 0.390E-04
-.246E+02 -.449E+02 -.485E+02 0.250E+02 0.475E+02 0.536E+02 -.338E+00 -.264E+01 -.508E+01 -.448E-04 -.262E-03 0.103E-03
-.274E+02 0.731E+02 -.206E+02 0.304E+02 -.778E+02 0.216E+02 -.299E+01 0.473E+01 -.101E+01 -.139E-03 0.105E-03 -.130E-03
0.277E+02 0.496E+01 -.707E+02 -.295E+02 -.299E+01 0.756E+02 0.189E+01 -.199E+01 -.488E+01 -.704E-05 -.239E-04 -.166E-03
0.582E+02 0.417E+02 0.279E+02 -.626E+02 -.429E+02 -.311E+02 0.445E+01 0.125E+01 0.321E+01 0.149E-03 -.246E-04 0.285E-04
-.596E+02 0.774E+01 0.402E+00 0.645E+02 -.918E+01 -.320E+00 -.487E+01 0.144E+01 -.861E-01 0.342E-03 0.206E-04 -.644E-04
0.587E+01 -.382E+02 0.529E+02 -.653E+01 0.408E+02 -.575E+02 0.665E+00 -.260E+01 0.462E+01 -.183E-03 0.129E-03 -.419E-03
0.459E+01 -.462E+02 -.456E+02 -.511E+01 0.494E+02 0.497E+02 0.527E+00 -.327E+01 -.413E+01 0.194E-03 0.332E-03 0.247E-04
0.778E+02 -.139E+02 0.761E+01 -.834E+02 0.134E+02 -.825E+01 0.565E+01 0.498E+00 0.632E+00 0.927E-04 -.185E-03 0.149E-03
0.524E+01 -.560E+02 -.550E+02 -.425E+01 0.590E+02 0.596E+02 -.986E+00 -.306E+01 -.458E+01 -.226E-03 -.258E-03 0.382E-04
-.207E+01 -.537E+02 0.521E+02 0.412E+01 0.564E+02 -.565E+02 -.208E+01 -.269E+01 0.444E+01 -.268E-03 -.232E-03 0.148E-03
-.157E+03 0.124E+03 0.595E+02 0.182E+03 -.132E+03 -.802E+02 -.255E+02 0.856E+01 0.208E+02 -.325E-03 -.162E-03 0.137E-02
0.130E+03 0.164E+03 -.144E+02 -.153E+03 -.199E+03 0.178E+02 0.228E+02 0.355E+02 -.344E+01 0.165E-03 -.101E-02 -.412E-03
0.142E+03 0.546E+02 -.257E+02 -.159E+03 -.830E+02 0.264E+02 0.171E+02 0.284E+02 -.733E+00 -.952E-03 -.130E-03 0.881E-03
-----------------------------------------------------------------------------------------------
-.197E+02 -.590E+02 -.180E+02 0.284E-13 0.284E-13 -.391E-13 0.197E+02 0.590E+02 0.180E+02 -.189E-02 -.919E-02 -.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.76224 10.20648 10.71074 0.008847 -0.042415 0.004994
6.80549 10.96471 9.36198 -0.024249 -0.038118 -0.013083
7.53832 12.07056 9.54498 0.037248 0.017284 -0.044716
5.01667 7.63955 11.27564 -0.005211 -0.016588 0.007423
24.52194 10.17034 9.68881 -0.002416 0.023187 0.040347
3.62069 11.91387 10.49317 -0.034220 0.043546 -0.013914
6.78995 10.48846 8.37270 0.019456 -0.023152 -0.004939
8.11945 12.51853 8.73495 0.015250 0.024588 -0.027873
7.59799 12.57369 10.51309 -0.001927 0.011721 0.052113
5.59737 6.72626 11.47044 -0.025060 0.021822 -0.021020
4.65273 8.04587 12.23435 0.017448 -0.024306 -0.030862
4.14696 7.39592 10.64369 0.053439 0.014979 0.022046
25.59776 9.85387 9.70703 0.005751 0.009105 -0.003928
24.38934 10.71742 8.72884 0.002062 -0.002980 -0.017672
24.41661 10.86492 10.55463 0.006682 -0.019917 -0.015301
2.53330 11.81592 10.37142 0.005260 0.027230 -0.008257
3.82460 12.50981 11.39841 -0.001972 -0.025479 -0.004850
4.03864 12.43922 9.61706 -0.023931 -0.015776 0.038130
5.87143 8.56932 10.59491 -0.014464 0.002945 0.052102
23.77645 9.03855 9.79768 -0.010875 -0.018921 -0.002867
4.15558 10.59281 10.60643 -0.027119 0.031246 -0.007872
-----------------------------------------------------------------------------------
total drift: -0.000746 -0.007328 0.001346
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7370054839 eV
energy without entropy= -111.7184435542 energy(sigma->0) = -111.73081817
d Force = 0.1160419E-02[ 0.866E-03, 0.145E-02] d Energy = 0.1158454E-02 0.197E-05
d Force = 0.9165684E+00[ 0.921E+00, 0.912E+00] d Ewald = 0.9165668E+00 0.157E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001158 1 .order -0.001160 -0.001454 -0.000866
(g-gl).g = 0.325E-02 g.g = 0.333E-02 gl.gl = 0.412E-02
g(Force) = 0.333E-02 g(Stress)= 0.000E+00 ortho = 0.505E-04
gamma = 0.78912
trial = 0.43117
opt step = 1.06660 (harmonic = 1.06660) maximal distance =0.00943473
next E = -111.737646 (d E = -0.00180)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1447966E-04 (-0.5619181E-01)
number of electron 54.0000027 magnetization 1.7452949
augmentation part 2.3911734 magnetization 0.1742018
free energy = -0.111737017036E+03 energy without entropy= -0.111718539775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5394534E-03 (-0.1075378E-02)
number of electron 54.0000027 magnetization 1.7445190
augmentation part 2.3916970 magnetization 0.1888240
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
0.6038
free energy = -0.111737556490E+03 energy without entropy= -0.111717238985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1803972E-03 (-0.7345939E-04)
number of electron 54.0000027 magnetization 1.7448557
augmentation part 2.3890657 magnetization 0.1608144
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6329
0.9672 0.2986
free energy = -0.111737376093E+03 energy without entropy= -0.111721010108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7931421E-04 (-0.3603075E-04)
number of electron 54.0000027 magnetization 1.7456968
augmentation part 2.3898792 magnetization 0.1633483
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8692
1.4042 0.7180 0.4855
free energy = -0.111737455407E+03 energy without entropy= -0.111720340394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5833407E-04 (-0.5710008E-04)
number of electron 54.0000027 magnetization 1.7448480
augmentation part 2.3941262 magnetization 0.2136491
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
1.8728 0.9400 0.3977 0.3977
free energy = -0.111737513741E+03 energy without entropy= -0.111714356121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3086078E-03 (-0.3258835E-04)
number of electron 54.0000027 magnetization 1.7448864
augmentation part 2.3903850 magnetization 0.1679921
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
1.9029 1.9029 0.7956 0.3821 0.3821
free energy = -0.111737205133E+03 energy without entropy= -0.111719495689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2918322E-03 (-0.1042663E-04)
number of electron 54.0000027 magnetization 1.7450244
augmentation part 2.3901879 magnetization 0.1676336
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
2.0530 2.0530 0.9894 0.6820 0.3851 0.3851
free energy = -0.111737496965E+03 energy without entropy= -0.111719851259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4091228E-04 (-0.1219895E-04)
number of electron 54.0000027 magnetization 1.7449469
augmentation part 2.3910397 magnetization 0.1780143
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
2.1508 1.4225 1.4225 0.9380 0.6653 0.3850 0.3850
free energy = -0.111737537878E+03 energy without entropy= -0.111718581740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 9) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3947931E-04 (-0.9566817E-05)
number of electron 54.0000027 magnetization 1.7449239
augmentation part 2.3909131 magnetization 0.1751991
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
1.8853 1.8853 2.2889 0.3846 0.3846 0.8545 0.8545 0.6541
free energy = -0.111737577357E+03 energy without entropy= -0.111718985392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1222323E-04 (-0.6567737E-05)
number of electron 54.0000027 magnetization 1.7449283
augmentation part 2.3908119 magnetization 0.1738310
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
2.3114 2.3114 2.3371 1.0099 1.0099 0.3848 0.3848 0.7253 0.6532
free energy = -0.111737589580E+03 energy without entropy= -0.111719154138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2929032E-04 (-0.1343288E-04)
number of electron 54.0000027 magnetization 1.7449209
augmentation part 2.3908831 magnetization 0.1752624
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
2.3750 2.3750 2.3462 1.1511 1.1511 0.3848 0.3848 0.7324 0.7324 0.6336
free energy = -0.111737560290E+03 energy without entropy= -0.111718941715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5665785E-04 (-0.1295686E-05)
number of electron 54.0000027 magnetization 1.7448968
augmentation part 2.3909314 magnetization 0.1759571
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
2.3934 2.3934 2.3565 1.1413 1.1413 0.3848 0.3848 0.8305 0.8305 0.6405
0.6174
free energy = -0.111737616948E+03 energy without entropy= -0.111718920234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 13) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1053324E-04 (-0.2679062E-06)
number of electron 54.0000027 magnetization 1.7448673
augmentation part 2.3909306 magnetization 0.1757685
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2182
2.3871 2.3871 2.4393 1.3037 1.3037 1.0266 1.0266 0.3848 0.3848 0.6909
0.6741 0.6095
free energy = -0.111737627481E+03 energy without entropy= -0.111718950584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 14) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1005339E-04 (-0.4617569E-07)
number of electron 54.0000027 magnetization 1.7448432
augmentation part 2.3909263 magnetization 0.1756118
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
2.3832 2.3832 2.5286 1.5138 1.5138 0.3848 0.3848 0.9600 0.9600 0.8155
0.7233 0.6640 0.6066
free energy = -0.111737637534E+03 energy without entropy= -0.111718978868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5634340E-05 (-0.1466798E-07)
number of electron 54.0000027 magnetization 1.7448432
augmentation part 2.3909263 magnetization 0.1756118
free energy = -0.111737643169E+03 energy without entropy= -0.111719005882E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3477 2 -59.1286 3 -59.4021 4 -59.9980 5 -59.2792
6 -60.0915 7 -42.5582 8 -42.5615 9 -42.5604 10 -42.2379
11 -42.3197 12 -42.2221 13 -42.1699 14 -41.4698 15 -41.5027
16 -42.3595 17 -42.3397 18 -42.3237 19 -81.0533 20 -79.7086
21 -81.1006
E-fermi : -4.5715 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 -25.9440 1.00000
2 -25.4757 1.00000
3 -24.4722 1.00000
4 -19.4010 1.00000
5 -17.5196 1.00000
6 -17.1473 1.00000
7 -15.7196 1.00000
8 -14.7439 1.00000
9 -13.3721 1.00000
10 -12.2431 1.00000
11 -11.9517 1.00000
12 -11.4303 1.00000
13 -11.3501 1.00000
14 -11.1547 1.00000
15 -10.9238 1.00000
16 -10.7456 1.00000
17 -10.4099 1.00000
18 -10.3609 1.00000
19 -9.5583 1.00000
20 -9.0549 1.00000
21 -8.1697 1.00000
22 -7.8877 1.00000
23 -7.8205 1.00000
24 -7.3883 1.00000
25 -7.2520 1.00000
26 -6.4630 1.00000
27 -5.4044 1.00000
28 -4.6723 0.87233
29 -2.1139 -0.00000
30 -0.7207 -0.00000
31 -0.5844 -0.00000
32 -0.3364 -0.00000
33 -0.2368 -0.00000
34 -0.1194 -0.00000
35 -0.0766 -0.00000
36 0.1281 -0.00000
37 0.1533 -0.00000
38 0.2097 -0.00000
39 0.2648 -0.00000
40 0.2951 -0.00000
41 0.3259 -0.00000
42 0.3567 -0.00000
43 0.4231 -0.00000
44 0.4500 -0.00000
45 0.4678 -0.00000
46 0.5057 -0.00000
47 0.5463 -0.00000
48 0.5583 -0.00000
49 0.5737 -0.00000
50 0.5986 -0.00000
51 0.6223 -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 -25.8519 1.00000
2 -25.3858 1.00000
3 -23.5773 1.00000
4 -19.3599 1.00000
5 -17.4898 1.00000
6 -17.1268 1.00000
7 -15.3925 1.00000
8 -14.6732 1.00000
9 -13.2689 1.00000
10 -12.1936 1.00000
11 -11.8853 1.00000
12 -11.3806 1.00000
13 -11.3124 1.00000
14 -11.1168 1.00000
15 -10.9086 1.00000
16 -10.3584 1.00000
17 -10.2665 1.00000
18 -10.0917 1.00000
19 -9.1264 1.00000
20 -8.8715 1.00000
21 -7.9920 1.00000
22 -7.7948 1.00000
23 -7.7354 1.00000
24 -7.3452 1.00000
25 -7.1556 1.00000
26 -4.9991 1.00499
27 -4.4688 0.12268
28 -3.1567 -0.00000
29 -2.0484 -0.00000
30 -0.6196 -0.00000
31 -0.4746 -0.00000
32 -0.2673 -0.00000
33 -0.1512 -0.00000
34 -0.0659 -0.00000
35 0.0923 -0.00000
36 0.1679 -0.00000
37 0.2102 -0.00000
38 0.2898 -0.00000
39 0.3225 -0.00000
40 0.3470 -0.00000
41 0.3845 -0.00000
42 0.4082 -0.00000
43 0.4659 -0.00000
44 0.4907 -0.00000
45 0.5064 -0.00000
46 0.5450 -0.00000
47 0.5798 -0.00000
48 0.5898 -0.00000
49 0.6051 -0.00000
50 0.6378 -0.00000
51 0.6490 -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
19.733 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 0.028 -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 -0.005 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
-0.004 -0.005 -0.000 0.004 8.164 -0.001 0.008 15.240
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.008 -0.008 -0.009 -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 8.125 -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 -0.020 -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
9.186 -4.586 -1.617 -1.550 -1.731 0.636 0.496 0.685
-4.586 2.589 1.138 0.958 1.213 -0.405 -0.251 -0.435
-1.617 1.138 5.121 -0.409 -0.444 -1.627 0.130 0.214
-1.550 0.958 -0.409 2.593 -0.532 0.129 -0.584 0.177
-1.731 1.213 -0.444 -0.532 4.970 0.213 0.177 -1.553
0.636 -0.405 -1.627 0.129 0.213 0.543 -0.034 -0.088
0.496 -0.251 0.130 -0.584 0.177 -0.034 0.156 -0.051
0.685 -0.435 0.214 0.177 -1.553 -0.088 -0.051 0.512
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 0.063 0.259 0.060 -0.002 -0.009 -0.003
0.015 0.063 0.151 0.148 0.055 -0.043 -0.002 -0.004
-0.050 0.259 0.148 0.564 0.144 -0.005 -0.050 -0.004
0.017 0.060 0.055 0.144 0.148 -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 -0.050 -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 1069.93773 1779.17542 195.35723 207.45425 -343.03327 -320.64257
Hartree 1716.13720 2182.49384 1048.34500 107.20653 -275.40911 -230.75234
E(xc) -214.44121 -213.38085 -214.34719 0.76534 -0.02295 -0.30569
Local -3351.76119 -4501.69137 -1836.20991 -307.10940 615.77224 544.51455
n-local -86.10934 -84.18878 -95.18367 -1.84451 -2.96501 -1.78332
augment 13.17178 12.10691 16.45165 0.24849 0.59724 0.43707
Kinetic 849.12073 821.78797 881.18804 -6.65732 4.94012 8.49785
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0001537 -2.7527019 -3.4547008 0.0633848 -0.1207390 -0.0344598
in kB -0.4005649 -0.3675264 -0.4612536 0.0084628 -0.0161204 -0.0046009
external PRESSURE = -0.4097816 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.564E+02 -.817E+02 0.102E+03 0.571E+02 0.797E+02 -.473E+00 -.755E+00 0.195E+01 -.311E-03 -.105E-02 0.545E-05
-.455E+02 0.298E+02 0.782E+02 0.440E+02 -.316E+02 -.771E+02 0.144E+01 0.177E+01 -.105E+01 -.258E-03 -.835E-03 0.910E-04
-.125E+03 -.129E+03 0.151E+02 0.126E+03 0.129E+03 -.151E+02 -.616E+00 -.576E+00 -.109E-01 -.102E-03 -.672E-03 -.211E-05
0.684E+02 0.168E+03 -.812E+02 -.725E+02 -.173E+03 0.843E+02 0.415E+01 0.494E+01 -.306E+01 -.296E-03 -.636E-03 -.217E-03
-.513E+02 -.112E+03 0.123E+02 0.524E+02 0.117E+03 -.128E+02 -.113E+01 -.423E+01 0.581E+00 -.133E-03 -.330E-04 -.456E-04
0.113E+03 -.164E+03 0.287E+01 -.116E+03 0.170E+03 -.354E+01 0.302E+01 -.638E+01 0.692E+00 -.869E-03 -.167E-03 0.154E-03
-.121E+02 0.241E+02 0.711E+02 0.120E+02 -.266E+02 -.761E+02 0.654E-01 0.245E+01 0.501E+01 -.460E-04 -.261E-03 0.124E-04
-.458E+02 -.366E+02 0.457E+02 0.488E+02 0.389E+02 -.500E+02 -.307E+01 -.231E+01 0.425E+01 0.477E-04 -.127E-03 -.183E-04
-.246E+02 -.449E+02 -.484E+02 0.249E+02 0.475E+02 0.534E+02 -.339E+00 -.263E+01 -.506E+01 -.236E-04 -.119E-03 -.171E-05
-.275E+02 0.732E+02 -.204E+02 0.305E+02 -.779E+02 0.214E+02 -.300E+01 0.474E+01 -.100E+01 -.832E-04 -.453E-04 -.812E-04
0.277E+02 0.522E+01 -.708E+02 -.296E+02 -.325E+01 0.757E+02 0.191E+01 -.196E+01 -.491E+01 -.705E-04 -.163E-03 -.735E-04
0.583E+02 0.417E+02 0.280E+02 -.627E+02 -.429E+02 -.313E+02 0.447E+01 0.126E+01 0.323E+01 0.138E-04 -.936E-04 -.106E-04
-.596E+02 0.768E+01 0.333E+00 0.644E+02 -.910E+01 -.242E+00 -.487E+01 0.144E+01 -.953E-01 -.402E-04 0.386E-04 -.107E-04
0.587E+01 -.382E+02 0.529E+02 -.655E+01 0.409E+02 -.576E+02 0.664E+00 -.261E+01 0.463E+01 -.204E-04 -.445E-05 0.788E-05
0.458E+01 -.461E+02 -.455E+02 -.509E+01 0.493E+02 0.496E+02 0.522E+00 -.325E+01 -.412E+01 -.910E-05 -.301E-04 -.577E-04
0.778E+02 -.138E+02 0.760E+01 -.835E+02 0.133E+02 -.825E+01 0.568E+01 0.498E+00 0.633E+00 -.132E-03 -.589E-04 0.451E-04
0.533E+01 -.558E+02 -.550E+02 -.437E+01 0.588E+02 0.596E+02 -.971E+00 -.304E+01 -.457E+01 -.214E-03 -.759E-04 0.235E-04
-.210E+01 -.538E+02 0.520E+02 0.415E+01 0.564E+02 -.564E+02 -.208E+01 -.269E+01 0.443E+01 -.218E-03 -.868E-04 0.631E-04
-.156E+03 0.123E+03 0.587E+02 0.182E+03 -.131E+03 -.793E+02 -.256E+02 0.842E+01 0.207E+02 -.652E-03 -.172E-02 -.332E-03
0.130E+03 0.164E+03 -.145E+02 -.153E+03 -.200E+03 0.180E+02 0.228E+02 0.355E+02 -.351E+01 -.293E-03 0.419E-03 -.432E-04
0.141E+03 0.547E+02 -.253E+02 -.158E+03 -.830E+02 0.260E+02 0.171E+02 0.283E+02 -.673E+00 -.908E-03 -.105E-02 0.923E-04
-----------------------------------------------------------------------------------------------
-.196E+02 -.590E+02 -.180E+02 0.853E-13 0.000E+00 0.178E-13 0.196E+02 0.590E+02 0.180E+02 -.462E-02 -.677E-02 -.399E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75872 10.20815 10.71283 0.060569 -0.015451 -0.023893
6.80825 10.96246 9.36264 -0.071839 -0.036196 0.035113
7.53838 12.07044 9.54183 0.067593 0.027113 0.018603
5.01856 7.63821 11.27513 0.027341 -0.040888 0.016782
24.52133 10.16961 9.68725 0.022745 0.036665 0.103322
3.61659 11.91760 10.49339 0.032606 0.103410 0.022451
6.79396 10.48340 8.37587 0.019457 -0.041890 -0.033238
8.12393 12.51384 8.73229 0.004489 0.028210 -0.026077
7.59835 12.57515 10.51084 -0.009917 -0.000033 0.002314
5.59942 6.72487 11.46664 -0.008865 0.009710 -0.020996
4.65396 8.03740 12.23491 0.004545 0.005048 0.006064
4.15133 7.39506 10.64323 -0.000883 0.004484 -0.016177
25.59792 9.85401 9.70736 -0.003410 0.013623 -0.004033
24.38925 10.71729 8.72888 -0.007570 0.007982 -0.044226
24.41637 10.86428 10.55515 0.009121 -0.042640 -0.048185
2.53080 11.81959 10.37199 -0.045141 0.014261 -0.018306
3.81885 12.51326 11.40130 -0.005006 -0.047300 -0.051576
4.03460 12.44464 9.61749 -0.031521 -0.020323 0.057952
5.87151 8.57108 10.59865 -0.014120 0.027074 0.042290
23.77769 9.03734 9.79764 -0.019926 -0.024496 -0.008252
4.15375 10.59843 10.60565 -0.030267 -0.008365 -0.009933
-----------------------------------------------------------------------------------
total drift: -0.000118 -0.006897 0.001319
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7376431686 eV
energy without entropy= -111.7190058819 energy(sigma->0) = -111.73143074
d Force = 0.6377216E-03[-0.151E-05, 0.128E-02] d Energy = 0.6376847E-03 0.369E-07
d Force = 0.1366045E+01[ 0.138E+01, 0.136E+01] d Ewald = 0.1366040E+01 0.483E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4966969E-03 (-0.3697315E-01)
number of electron 54.0000025 magnetization 1.7449292
augmentation part 2.3912730 magnetization 0.1739197
free energy = -0.111738134231E+03 energy without entropy= -0.111719649951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4345851E-03 (-0.7620338E-03)
number of electron 54.0000024 magnetization 1.7442043
augmentation part 2.3916620 magnetization 0.1914671
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4599
0.4599
free energy = -0.111738568816E+03 energy without entropy= -0.111717805258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1895721E-03 (-0.4987861E-04)
number of electron 54.0000024 magnetization 1.7443305
augmentation part 2.3895490 magnetization 0.1679344
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6135
0.9078 0.3191
free energy = -0.111738379244E+03 energy without entropy= -0.111720940608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7428808E-04 (-0.2545168E-04)
number of electron 54.0000024 magnetization 1.7451071
augmentation part 2.3897907 magnetization 0.1633541
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7926
1.1807 0.5985 0.5985
free energy = -0.111738453532E+03 energy without entropy= -0.111721273479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3707415E-04 (-0.4223592E-04)
number of electron 54.0000024 magnetization 1.7443630
augmentation part 2.3937144 magnetization 0.2096022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
1.9052 0.9184 0.3900 0.3900
free energy = -0.111738490606E+03 energy without entropy= -0.111715701893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2453934E-03 (-0.2606215E-04)
number of electron 54.0000024 magnetization 1.7444514
augmentation part 2.3904524 magnetization 0.1699699
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0688
1.8839 1.8839 0.8114 0.3823 0.3823
free energy = -0.111738245213E+03 energy without entropy= -0.111720191918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2441387E-03 (-0.6571492E-05)
number of electron 54.0000024 magnetization 1.7444891
augmentation part 2.3906031 magnetization 0.1730827
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
1.9282 1.9282 0.9713 0.6950 0.3834 0.3834
free energy = -0.111738489352E+03 energy without entropy= -0.111720060063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3258321E-04 (-0.7878545E-05)
number of electron 54.0000024 magnetization 1.7444126
augmentation part 2.3910447 magnetization 0.1783129
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0133
2.1095 1.3130 1.3130 0.9108 0.6805 0.3832 0.3832
free energy = -0.111738521935E+03 energy without entropy= -0.111719429193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1583646E-04 (-0.3976515E-05)
number of electron 54.0000024 magnetization 1.7444042
augmentation part 2.3908402 magnetization 0.1751850
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
1.7971 1.7971 2.2060 0.3828 0.3828 0.9238 0.9238 0.6468
free energy = -0.111738537771E+03 energy without entropy= -0.111719840872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 10) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8514062E-05 (-0.4037564E-05)
number of electron 54.0000024 magnetization 1.7444042
augmentation part 2.3908402 magnetization 0.1751850
free energy = -0.111738546285E+03 energy without entropy= -0.111719928830E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1305 3 -59.4055 4 -59.9969 5 -59.2764
6 -60.0876 7 -42.5516 8 -42.5641 9 -42.5557 10 -42.2546
11 -42.3266 12 -42.2307 13 -42.1676 14 -41.4663 15 -41.5088
16 -42.3535 17 -42.3555 18 -42.3393 19 -81.0616 20 -79.7046
21 -81.0939
E-fermi : -4.5689 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 -25.9399 1.00000
2 -25.4765 1.00000
3 -24.4603 1.00000
4 -19.3867 1.00000
5 -17.5272 1.00000
6 -17.1559 1.00000
7 -15.7208 1.00000
8 -14.7440 1.00000
9 -13.3712 1.00000
10 -12.2477 1.00000
11 -11.9464 1.00000
12 -11.4345 1.00000
13 -11.3483 1.00000
14 -11.1640 1.00000
15 -10.9285 1.00000
16 -10.7397 1.00000
17 -10.4001 1.00000
18 -10.3587 1.00000
19 -9.5528 1.00000
20 -9.0586 1.00000
21 -8.1756 1.00000
22 -7.8892 1.00000
23 -7.8183 1.00000
24 -7.3800 1.00000
25 -7.2560 1.00000
26 -6.4620 1.00000
27 -5.4035 1.00000
28 -4.6699 0.87272
29 -2.1226 -0.00000
30 -0.7240 -0.00000
31 -0.5887 -0.00000
32 -0.3410 -0.00000
33 -0.2404 -0.00000
34 -0.1217 -0.00000
35 -0.0817 -0.00000
36 0.1214 -0.00000
37 0.1489 -0.00000
38 0.2052 -0.00000
39 0.2622 -0.00000
40 0.2900 -0.00000
41 0.3255 -0.00000
42 0.3444 -0.00000
43 0.4122 -0.00000
44 0.4486 -0.00000
45 0.4595 -0.00000
46 0.5050 -0.00000
47 0.5445 -0.00000
48 0.5505 -0.00000
49 0.5697 -0.00000
50 0.5948 -0.00000
51 0.6168 -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 -25.8480 1.00000
2 -25.3861 1.00000
3 -23.5646 1.00000
4 -19.3456 1.00000
5 -17.4975 1.00000
6 -17.1353 1.00000
7 -15.3940 1.00000
8 -14.6732 1.00000
9 -13.2681 1.00000
10 -12.1981 1.00000
11 -11.8802 1.00000
12 -11.3834 1.00000
13 -11.3128 1.00000
14 -11.1262 1.00000
15 -10.9132 1.00000
16 -10.3485 1.00000
17 -10.2641 1.00000
18 -10.0878 1.00000
19 -9.1210 1.00000
20 -8.8754 1.00000
21 -7.9975 1.00000
22 -7.7964 1.00000
23 -7.7322 1.00000
24 -7.3371 1.00000
25 -7.1596 1.00000
26 -4.9978 1.00488
27 -4.4662 0.12240
28 -3.1551 -0.00000
29 -2.0570 -0.00000
30 -0.6199 -0.00000
31 -0.4742 -0.00000
32 -0.2658 -0.00000
33 -0.1479 -0.00000
34 -0.0618 -0.00000
35 0.0950 -0.00000
36 0.1747 -0.00000
37 0.2160 -0.00000
38 0.2893 -0.00000
39 0.3212 -0.00000
40 0.3564 -0.00000
41 0.3861 -0.00000
42 0.4183 -0.00000
43 0.4712 -0.00000
44 0.4890 -0.00000
45 0.5145 -0.00000
46 0.5567 -0.00000
47 0.5934 -0.00000
48 0.6023 -0.00000
49 0.6081 -0.00000
50 0.6465 -0.00000
51 0.6502 -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
19.733 27.539 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.539 38.437 -0.003 0.015 -0.003 -0.006 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
19.673 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 -0.003 -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 -0.008
-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
9.182 -4.584 -1.631 -1.550 -1.709 0.641 0.496 0.676
-4.584 2.587 1.146 0.958 1.199 -0.408 -0.251 -0.430
-1.631 1.146 5.131 -0.413 -0.447 -1.631 0.131 0.215
-1.550 0.958 -0.413 2.594 -0.532 0.130 -0.584 0.176
-1.709 1.199 -0.447 -0.532 4.954 0.214 0.177 -1.547
0.641 -0.408 -1.631 0.130 0.214 0.545 -0.034 -0.089
0.496 -0.251 0.131 -0.584 0.177 -0.034 0.156 -0.051
0.676 -0.430 0.215 0.176 -1.547 -0.089 -0.051 0.509
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 0.293 0.064 0.259 0.060 -0.002 -0.009 -0.003
0.015 0.064 0.151 0.149 0.055 -0.043 -0.002 -0.004
-0.050 0.259 0.149 0.564 0.144 -0.005 -0.050 -0.004
0.017 0.060 0.055 0.144 0.147 -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 -0.050 -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 1068.75187 1779.32745 194.70368 206.27742 -342.88723 -320.57042
Hartree 1715.55224 2182.27778 1047.54469 106.57895 -275.29464 -230.59458
E(xc) -214.43806 -213.37725 -214.34427 0.76330 -0.02049 -0.30999
Local -3350.06485 -4501.60075 -1834.70847 -305.41301 615.44007 544.40700
n-local -86.15045 -84.16527 -95.21224 -1.84256 -3.00394 -1.73413
augment 13.17515 12.10453 16.45754 0.25093 0.60917 0.41122
Kinetic 849.12791 821.68616 881.20803 -6.61688 5.08789 8.33041
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1020459 -2.8032055 -3.4068996 -0.0018505 -0.0691711 -0.0605010
in kB -0.4141690 -0.3742694 -0.4548714 -0.0002471 -0.0092354 -0.0080778
external PRESSURE = -0.4144366 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.816E+02 0.101E+03 0.573E+02 0.797E+02 -.566E+00 -.712E+00 0.193E+01 0.498E-03 -.377E-02 -.137E-02
-.457E+02 0.296E+02 0.779E+02 0.443E+02 -.314E+02 -.768E+02 0.147E+01 0.181E+01 -.108E+01 0.371E-02 -.256E-02 -.402E-02
-.125E+03 -.129E+03 0.155E+02 0.125E+03 0.129E+03 -.155E+02 -.635E+00 -.622E+00 0.437E-02 0.544E-02 0.272E-02 -.215E-02
0.682E+02 0.168E+03 -.810E+02 -.723E+02 -.173E+03 0.840E+02 0.413E+01 0.498E+01 -.305E+01 -.684E-03 -.725E-02 0.599E-03
-.510E+02 -.112E+03 0.123E+02 0.522E+02 0.116E+03 -.128E+02 -.113E+01 -.425E+01 0.522E+00 -.545E-02 -.815E-02 0.725E-02
0.112E+03 -.164E+03 0.276E+01 -.115E+03 0.170E+03 -.342E+01 0.299E+01 -.641E+01 0.681E+00 -.501E-02 0.456E-02 -.116E-03
-.122E+02 0.242E+02 0.710E+02 0.122E+02 -.267E+02 -.760E+02 0.504E-01 0.245E+01 0.500E+01 0.531E-03 -.915E-03 -.132E-02
-.458E+02 -.364E+02 0.457E+02 0.489E+02 0.387E+02 -.500E+02 -.308E+01 -.229E+01 0.425E+01 0.932E-03 0.417E-03 -.554E-03
-.245E+02 -.449E+02 -.483E+02 0.248E+02 0.475E+02 0.533E+02 -.331E+00 -.263E+01 -.506E+01 0.953E-03 0.852E-03 0.143E-03
-.275E+02 0.733E+02 -.202E+02 0.306E+02 -.781E+02 0.212E+02 -.301E+01 0.476E+01 -.990E+00 -.466E-03 -.366E-03 -.962E-04
0.278E+02 0.538E+01 -.708E+02 -.297E+02 -.342E+01 0.758E+02 0.192E+01 -.194E+01 -.493E+01 -.152E-03 -.139E-02 -.780E-04
0.583E+02 0.417E+02 0.282E+02 -.628E+02 -.429E+02 -.314E+02 0.448E+01 0.126E+01 0.325E+01 0.215E-03 -.108E-02 0.273E-03
-.596E+02 0.766E+01 0.354E+00 0.644E+02 -.908E+01 -.272E+00 -.487E+01 0.144E+01 -.925E-01 -.184E-02 -.521E-03 0.275E-03
0.589E+01 -.382E+02 0.529E+02 -.655E+01 0.407E+02 -.575E+02 0.662E+00 -.260E+01 0.461E+01 -.188E-03 -.107E-02 0.133E-02
0.460E+01 -.461E+02 -.456E+02 -.513E+01 0.494E+02 0.497E+02 0.525E+00 -.327E+01 -.414E+01 -.674E-03 -.156E-02 -.532E-03
0.778E+02 -.137E+02 0.762E+01 -.835E+02 0.132E+02 -.827E+01 0.566E+01 0.508E+00 0.634E+00 -.619E-03 0.544E-03 0.499E-04
0.539E+01 -.558E+02 -.552E+02 -.442E+01 0.588E+02 0.598E+02 -.966E+00 -.304E+01 -.460E+01 -.102E-02 0.726E-03 -.139E-03
-.214E+01 -.538E+02 0.521E+02 0.422E+01 0.565E+02 -.565E+02 -.208E+01 -.270E+01 0.446E+01 -.939E-03 0.656E-03 -.632E-04
-.156E+03 0.122E+03 0.580E+02 0.182E+03 -.131E+03 -.785E+02 -.257E+02 0.832E+01 0.206E+02 0.146E-03 -.101E-01 0.176E-02
0.130E+03 0.164E+03 -.144E+02 -.152E+03 -.200E+03 0.178E+02 0.227E+02 0.355E+02 -.346E+01 0.250E-02 -.105E-03 0.124E-02
0.141E+03 0.546E+02 -.249E+02 -.158E+03 -.829E+02 0.255E+02 0.170E+02 0.283E+02 -.613E+00 -.111E-01 0.199E-02 -.305E-02
-----------------------------------------------------------------------------------------------
-.193E+02 -.588E+02 -.179E+02 0.568E-13 -.711E-13 -.355E-14 0.193E+02 0.588E+02 0.179E+02 -.132E-01 -.264E-01 -.558E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75742 10.20903 10.71384 0.015205 0.031829 -0.018367
6.80880 10.96015 9.36381 0.001737 0.066147 0.018406
7.53976 12.07088 9.53995 0.001996 -0.081376 0.031480
5.02045 7.63644 11.27511 0.008091 -0.007291 0.009939
24.52135 10.16981 9.68819 0.014736 -0.002458 0.037132
3.61431 11.92229 10.49400 -0.011080 0.018232 0.018094
6.79719 10.47897 8.37747 0.016062 -0.038461 -0.017731
8.12720 12.51106 8.72987 -0.001725 0.026854 -0.020003
7.59840 12.57618 10.50929 -0.007447 0.002138 -0.018071
5.60071 6.72408 11.46352 0.027046 -0.030283 -0.013746
4.65492 8.03147 12.23542 -0.001228 0.015041 0.026458
4.15441 7.39454 10.64258 -0.024091 -0.002122 -0.031420
25.59796 9.85438 9.70752 -0.003473 0.011744 -0.010518
24.38904 10.71737 8.72803 -0.000364 -0.013817 -0.006082
24.41637 10.86299 10.55456 -0.002186 -0.006576 -0.008640
2.52813 11.82248 10.37203 -0.027751 0.018671 -0.016451
3.81466 12.51479 11.40233 0.010322 -0.014949 -0.016817
4.03110 12.44809 9.61894 -0.008715 0.010919 0.024976
5.87128 8.57286 10.60215 -0.004393 0.012301 0.030938
23.77818 9.03599 9.79745 -0.004754 -0.000306 -0.011631
4.15185 10.60226 10.60491 0.002013 -0.016235 -0.007945
-----------------------------------------------------------------------------------
total drift: -0.013671 -0.003125 -0.001663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7385462854 eV
energy without entropy= -111.7199288304 energy(sigma->0) = -111.73234047
d Force = 0.9163081E-03[ 0.355E-03, 0.148E-02] d Energy = 0.9031168E-03 0.132E-04
d Force = 0.1687386E+01[ 0.169E+01, 0.168E+01] d Ewald = 0.1687386E+01 0.792E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000903 1 .order -0.000916 -0.001478 -0.000355
(g-gl).g = 0.368E-02 g.g = 0.361E-02 gl.gl = 0.333E-02
g(Force) = 0.361E-02 g(Stress)= 0.000E+00 ortho =-0.238E-05
gamma = 1.10262
trial = 0.40993
opt step = 0.53927 (harmonic = 0.53927) maximal distance =0.00618062
next E = -111.738615 (d E = -0.00097)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1474844E-04 (-0.3691760E-02)
number of electron 54.0000024 magnetization 1.7443945
augmentation part 2.3910272 magnetization 0.1755551
free energy = -0.111738523023E+03 energy without entropy= -0.111719745637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8985629E-04 (-0.7737567E-04)
number of electron 54.0000024 magnetization 1.7441315
augmentation part 2.3911013 magnetization 0.1810672
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4775
0.4775
free energy = -0.111738612879E+03 energy without entropy= -0.111719149660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2465618E-04 (-0.5053227E-05)
number of electron 54.0000024 magnetization 1.7441788
augmentation part 2.3903153 magnetization 0.1720324
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6013
0.9190 0.2837
free energy = -0.111738588223E+03 energy without entropy= -0.111720361929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1321439E-04 (-0.2425982E-05)
number of electron 54.0000024 magnetization 1.7444367
augmentation part 2.3904483 magnetization 0.1711909
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8341
1.3928 0.5548 0.5548
free energy = -0.111738601437E+03 energy without entropy= -0.111720372220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1033206E-04 (-0.4399140E-05)
number of electron 54.0000024 magnetization 1.7441675
augmentation part 2.3918632 magnetization 0.1875496
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9645
2.2272 0.8510 0.3898 0.3898
free energy = -0.111738611769E+03 energy without entropy= -0.111718366768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3494178E-04 (-0.2766795E-05)
number of electron 54.0000024 magnetization 1.7441692
augmentation part 2.3907691 magnetization 0.1742488
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
2.2919 1.0297 0.8109 0.3876 0.3876
free energy = -0.111738576828E+03 energy without entropy= -0.111719947230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 7) ---------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) :-0.4503600E-04 (-0.4260429E-06)
number of electron 54.0000024 magnetization 1.7441657
augmentation part 2.3907972 magnetization 0.1748214
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9385
2.2525 0.9747 0.9747 0.3879 0.3879 0.6535
free energy = -0.111738621864E+03 energy without entropy= -0.111719921717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 8) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2990347E-05 (-0.2196484E-06)
number of electron 54.0000024 magnetization 1.7441657
augmentation part 2.3907972 magnetization 0.1748214
free energy = -0.111738624854E+03 energy without entropy= -0.111719815933E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1302 3 -59.4057 4 -59.9980 5 -59.2754
6 -60.0863 7 -42.5492 8 -42.5647 9 -42.5538 10 -42.2608
11 -42.3291 12 -42.2339 13 -42.1662 14 -41.4596 15 -41.5171
16 -42.3509 17 -42.3600 18 -42.3436 19 -81.0642 20 -79.7036
21 -81.0907
E-fermi : -4.5681 XC(G=0): -0.2854 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9384 1.00000
2 -25.4764 1.00000
3 -24.4566 1.00000
4 -19.3815 1.00000
5 -17.5296 1.00000
6 -17.1587 1.00000
7 -15.7211 1.00000
8 -14.7437 1.00000
9 -13.3706 1.00000
10 -12.2490 1.00000
11 -11.9442 1.00000
12 -11.4357 1.00000
13 -11.3477 1.00000
14 -11.1671 1.00000
15 -10.9300 1.00000
16 -10.7376 1.00000
17 -10.3965 1.00000
18 -10.3582 1.00000
19 -9.5511 1.00000
20 -9.0594 1.00000
21 -8.1773 1.00000
22 -7.8897 1.00000
23 -7.8170 1.00000
24 -7.3770 1.00000
25 -7.2569 1.00000
26 -6.4615 1.00000
27 -5.4033 1.00000
28 -4.6688 0.87190
29 -2.1248 -0.00000
30 -0.7240 -0.00000
31 -0.5879 -0.00000
32 -0.3395 -0.00000
33 -0.2404 -0.00000
34 -0.1215 -0.00000
35 -0.0813 -0.00000
36 0.1188 -0.00000
37 0.1465 -0.00000
38 0.2040 -0.00000
39 0.2600 -0.00000
40 0.2890 -0.00000
41 0.3239 -0.00000
42 0.3445 -0.00000
43 0.4129 -0.00000
44 0.4479 -0.00000
45 0.4591 -0.00000
46 0.5034 -0.00000
47 0.5394 -0.00000
48 0.5489 -0.00000
49 0.5667 -0.00000
50 0.5931 -0.00000
51 0.6118 -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 -25.8466 1.00000
2 -25.3858 1.00000
3 -23.5607 1.00000
4 -19.3404 1.00000
5 -17.5000 1.00000
6 -17.1381 1.00000
7 -15.3946 1.00000
8 -14.6728 1.00000
9 -13.2677 1.00000
10 -12.1994 1.00000
11 -11.8782 1.00000
12 -11.3842 1.00000
13 -11.3128 1.00000
14 -11.1292 1.00000
15 -10.9147 1.00000
16 -10.3449 1.00000
17 -10.2633 1.00000
18 -10.0866 1.00000
19 -9.1194 1.00000
20 -8.8761 1.00000
21 -7.9992 1.00000
22 -7.7968 1.00000
23 -7.7306 1.00000
24 -7.3341 1.00000
25 -7.1606 1.00000
26 -4.9975 1.00483
27 -4.4657 0.12327
28 -3.1543 -0.00000
29 -2.0593 -0.00000
30 -0.6198 -0.00000
31 -0.4762 -0.00000
32 -0.2698 -0.00000
33 -0.1505 -0.00000
34 -0.0656 -0.00000
35 0.0939 -0.00000
36 0.1758 -0.00000
37 0.2144 -0.00000
38 0.2879 -0.00000
39 0.3178 -0.00000
40 0.3599 -0.00000
41 0.3845 -0.00000
42 0.4121 -0.00000
43 0.4702 -0.00000
44 0.4860 -0.00000
45 0.5120 -0.00000
46 0.5554 -0.00000
47 0.5905 -0.00000
48 0.5971 -0.00000
49 0.6073 -0.00000
50 0.6477 -0.00000
51 0.6516 -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 -0.006 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
19.673 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 -0.003 -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 -0.008
-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
9.181 -4.583 -1.635 -1.550 -1.701 0.643 0.496 0.673
-4.583 2.587 1.149 0.958 1.195 -0.409 -0.251 -0.429
-1.635 1.149 5.134 -0.414 -0.448 -1.632 0.131 0.215
-1.550 0.958 -0.414 2.594 -0.532 0.131 -0.584 0.176
-1.701 1.195 -0.448 -0.532 4.949 0.214 0.177 -1.545
0.643 -0.409 -1.632 0.131 0.214 0.545 -0.034 -0.089
0.496 -0.251 0.131 -0.584 0.177 -0.034 0.156 -0.051
0.673 -0.429 0.215 0.176 -1.545 -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 0.260 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 0.260 0.149 0.564 0.143 -0.005 -0.050 -0.004
0.017 0.060 0.055 0.143 0.147 -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 -0.050 -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 1068.37593 1779.37467 194.49832 205.90468 -342.83995 -320.54671
Hartree 1715.39615 2182.16587 1047.25179 106.38328 -275.29116 -230.50205
E(xc) -214.43680 -213.37612 -214.34303 0.76275 -0.02065 -0.30968
Local -3349.57218 -4501.52079 -1834.17212 -304.87205 615.41679 544.26583
n-local -86.16924 -84.16280 -95.22555 -1.83954 -3.00403 -1.74015
augment 13.17937 12.10416 16.45971 0.25087 0.60648 0.41343
Kinetic 849.15544 821.65298 881.20437 -6.61080 5.07180 8.35627
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1271819 -2.8178864 -3.3823705 -0.0208001 -0.0607147 -0.0630626
in kB -0.4175250 -0.3762295 -0.4515964 -0.0027771 -0.0081063 -0.0084198
external PRESSURE = -0.4151170 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.567E+02 -.816E+02 0.101E+03 0.574E+02 0.797E+02 -.586E+00 -.697E+00 0.194E+01 0.311E-03 -.104E-02 0.342E-03
-.458E+02 0.296E+02 0.778E+02 0.444E+02 -.313E+02 -.767E+02 0.147E+01 0.182E+01 -.109E+01 0.383E-03 -.149E-02 0.322E-03
-.125E+03 -.128E+03 0.156E+02 0.125E+03 0.129E+03 -.156E+02 -.641E+00 -.634E+00 0.986E-02 0.740E-03 -.456E-03 -.962E-04
0.681E+02 0.168E+03 -.809E+02 -.723E+02 -.173E+03 0.839E+02 0.413E+01 0.499E+01 -.305E+01 0.515E-03 -.140E-02 -.817E-04
-.509E+02 -.112E+03 0.123E+02 0.521E+02 0.116E+03 -.128E+02 -.112E+01 -.425E+01 0.508E+00 -.747E-04 0.100E-02 0.223E-02
0.112E+03 -.164E+03 0.273E+01 -.115E+03 0.170E+03 -.339E+01 0.298E+01 -.643E+01 0.677E+00 -.121E-03 -.925E-04 0.535E-03
-.123E+02 0.242E+02 0.709E+02 0.122E+02 -.267E+02 -.759E+02 0.457E-01 0.245E+01 0.500E+01 0.113E-03 -.324E-03 -.371E-05
-.458E+02 -.363E+02 0.457E+02 0.489E+02 0.386E+02 -.500E+02 -.309E+01 -.228E+01 0.425E+01 0.157E-03 -.740E-04 -.379E-04
-.245E+02 -.449E+02 -.483E+02 0.248E+02 0.475E+02 0.533E+02 -.328E+00 -.263E+01 -.505E+01 0.840E-04 -.736E-04 0.547E-04
-.276E+02 0.733E+02 -.202E+02 0.306E+02 -.782E+02 0.212E+02 -.301E+01 0.477E+01 -.987E+00 -.308E-04 -.273E-04 -.921E-04
0.278E+02 0.543E+01 -.708E+02 -.297E+02 -.348E+01 0.758E+02 0.192E+01 -.194E+01 -.493E+01 0.138E-03 -.245E-03 -.963E-04
0.583E+02 0.417E+02 0.282E+02 -.628E+02 -.429E+02 -.315E+02 0.448E+01 0.126E+01 0.325E+01 0.246E-03 -.237E-03 0.499E-04
-.596E+02 0.765E+01 0.362E+00 0.644E+02 -.908E+01 -.282E+00 -.487E+01 0.144E+01 -.911E-01 0.150E-03 0.110E-03 0.108E-03
0.589E+01 -.381E+02 0.528E+02 -.655E+01 0.407E+02 -.574E+02 0.661E+00 -.259E+01 0.461E+01 0.611E-04 0.237E-03 -.528E-05
0.461E+01 -.461E+02 -.456E+02 -.514E+01 0.494E+02 0.498E+02 0.525E+00 -.328E+01 -.415E+01 -.869E-04 0.157E-03 0.259E-03
0.778E+02 -.137E+02 0.763E+01 -.834E+02 0.132E+02 -.828E+01 0.566E+01 0.511E+00 0.634E+00 0.648E-04 0.496E-04 0.101E-03
0.541E+01 -.557E+02 -.552E+02 -.443E+01 0.588E+02 0.598E+02 -.965E+00 -.304E+01 -.461E+01 -.885E-04 -.458E-04 -.358E-04
-.216E+01 -.538E+02 0.521E+02 0.424E+01 0.565E+02 -.565E+02 -.208E+01 -.271E+01 0.446E+01 -.113E-03 -.220E-04 0.158E-03
-.156E+03 0.122E+03 0.577E+02 0.182E+03 -.130E+03 -.782E+02 -.257E+02 0.828E+01 0.205E+02 0.431E-03 -.121E-02 0.106E-02
0.130E+03 0.164E+03 -.143E+02 -.152E+03 -.200E+03 0.177E+02 0.227E+02 0.355E+02 -.344E+01 -.112E-03 -.192E-03 0.711E-03
0.141E+03 0.546E+02 -.248E+02 -.158E+03 -.828E+02 0.254E+02 0.170E+02 0.282E+02 -.591E+00 -.135E-03 0.335E-04 0.467E-03
-----------------------------------------------------------------------------------------------
-.193E+02 -.588E+02 -.179E+02 0.853E-13 0.853E-13 0.320E-13 0.193E+02 0.588E+02 0.179E+02 0.263E-02 -.534E-02 0.594E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75701 10.20931 10.71416 0.003993 0.043801 -0.019379
6.80897 10.95941 9.36418 0.024981 0.098473 0.013362
7.54020 12.07102 9.53936 -0.018593 -0.113253 0.036636
5.02105 7.63588 11.27510 0.002724 0.002948 0.006706
24.52135 10.16988 9.68849 0.012822 -0.017535 0.008523
3.61359 11.92378 10.49419 -0.025254 -0.008601 0.016900
6.79821 10.47757 8.37798 0.014627 -0.037855 -0.012837
8.12824 12.51018 8.72911 -0.003925 0.026471 -0.018012
7.59842 12.57651 10.50880 -0.006795 0.002988 -0.024349
5.60111 6.72383 11.46254 0.037939 -0.042642 -0.011533
4.65522 8.02960 12.23559 -0.003242 0.017900 0.032764
4.15539 7.39437 10.64238 -0.031495 -0.004183 -0.036014
25.59797 9.85450 9.70757 -0.003766 0.012165 -0.009863
24.38897 10.71739 8.72776 0.000253 -0.018081 0.006786
24.41637 10.86258 10.55438 -0.005404 0.002677 0.004384
2.52729 11.82339 10.37205 -0.022300 0.020330 -0.015711
3.81334 12.51527 11.40266 0.014618 -0.004768 -0.006074
4.03000 12.44918 9.61939 -0.001886 0.020862 0.014878
5.87121 8.57342 10.60325 -0.001384 0.007946 0.028425
23.77833 9.03557 9.79739 0.000082 0.009407 -0.009472
4.15126 10.60347 10.60467 0.012007 -0.019050 -0.006120
-----------------------------------------------------------------------------------
total drift: -0.012060 -0.003031 -0.004847
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7386248540 eV
energy without entropy= -111.7198159330 energy(sigma->0) = -111.73235521
d Force = 0.5478434E-04[-0.230E-05, 0.112E-03] d Energy = 0.7856862E-04-0.238E-04
d Force = 0.5340813E+00[ 0.534E+00, 0.534E+00] d Ewald = 0.5340813E+00 0.203E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2376860E-03 (-0.1817547E-01)
number of electron 54.0000022 magnetization 1.7436112
augmentation part 2.3917413 magnetization 0.1822418
free energy = -0.111738859550E+03 energy without entropy= -0.111719235811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1034974E-03 (-0.3757430E-03)
number of electron 54.0000022 magnetization 1.7436744
augmentation part 2.3901728 magnetization 0.1741096
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5832
0.5832
free energy = -0.111738963047E+03 energy without entropy= -0.111720589921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3165608E-04 (-0.1819693E-04)
number of electron 54.0000022 magnetization 1.7443124
augmentation part 2.3902371 magnetization 0.1704042
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
0.9643 0.9643
free energy = -0.111738994703E+03 energy without entropy= -0.111720813239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6884222E-04 (-0.3378278E-04)
number of electron 54.0000022 magnetization 1.7439499
augmentation part 2.3938164 magnetization 0.2093788
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6926
1.2208 0.6669 0.1902
free energy = -0.111739063545E+03 energy without entropy= -0.111716207596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2595444E-03 (-0.9551688E-05)
number of electron 54.0000022 magnetization 1.7435143
augmentation part 2.3926195 magnetization 0.1946162
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8862
1.8210 0.9133 0.4052 0.4052
free energy = -0.111738804001E+03 energy without entropy= -0.111717723679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5059760E-04 (-0.1085383E-04)
number of electron 54.0000022 magnetization 1.7435364
augmentation part 2.3905687 magnetization 0.1710090
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
1.8912 1.8912 0.8187 0.3888 0.3888
free energy = -0.111738854599E+03 energy without entropy= -0.111720584231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 7) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1795094E-03 (-0.3911443E-05)
number of electron 54.0000022 magnetization 1.7434101
augmentation part 2.3910469 magnetization 0.1785174
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
2.0449 2.0449 0.8895 0.7336 0.3834 0.3834
free energy = -0.111739034108E+03 energy without entropy= -0.111719841106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 8) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1081385E-04 (-0.3386608E-05)
number of electron 54.0000022 magnetization 1.7434449
augmentation part 2.3908471 magnetization 0.1753458
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0113
2.0911 1.3199 1.3199 0.9096 0.6731 0.3829 0.3829
free energy = -0.111739044922E+03 energy without entropy= -0.111720252675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1358798E-04 (-0.2478659E-05)
number of electron 54.0000022 magnetization 1.7434636
augmentation part 2.3909327 magnetization 0.1755550
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1012
2.2195 1.6749 1.6749 0.9144 0.9144 0.3828 0.3828 0.6460
free energy = -0.111739058510E+03 energy without entropy= -0.111720226116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3475049E-05 (-0.1489627E-05)
number of electron 54.0000022 magnetization 1.7434636
augmentation part 2.3909327 magnetization 0.1755550
free energy = -0.111739061985E+03 energy without entropy= -0.111720166373E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1310 3 -59.4055 4 -60.0005 5 -59.2713
6 -60.0869 7 -42.5333 8 -42.5453 9 -42.5503 10 -42.2622
11 -42.3277 12 -42.2297 13 -42.1667 14 -41.4546 15 -41.5166
16 -42.3505 17 -42.3746 18 -42.3514 19 -81.0677 20 -79.6988
21 -81.0882
E-fermi : -4.5651 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 -25.9354 1.00000
2 -25.4748 1.00000
3 -24.4498 1.00000
4 -19.3928 1.00000
5 -17.5334 1.00000
6 -17.1611 1.00000
7 -15.7200 1.00000
8 -14.7344 1.00000
9 -13.3693 1.00000
10 -12.2504 1.00000
11 -11.9411 1.00000
12 -11.4381 1.00000
13 -11.3468 1.00000
14 -11.1704 1.00000
15 -10.9311 1.00000
16 -10.7339 1.00000
17 -10.4044 1.00000
18 -10.3547 1.00000
19 -9.5464 1.00000
20 -9.0519 1.00000
21 -8.1778 1.00000
22 -7.8899 1.00000
23 -7.8175 1.00000
24 -7.3839 1.00000
25 -7.2587 1.00000
26 -6.4586 1.00000
27 -5.3995 1.00000
28 -4.6656 0.87133
29 -2.1145 -0.00000
30 -0.7261 -0.00000
31 -0.5901 -0.00000
32 -0.3417 -0.00000
33 -0.2407 -0.00000
34 -0.1212 -0.00000
35 -0.0826 -0.00000
36 0.1163 -0.00000
37 0.1446 -0.00000
38 0.2019 -0.00000
39 0.2590 -0.00000
40 0.2893 -0.00000
41 0.3167 -0.00000
42 0.3406 -0.00000
43 0.4092 -0.00000
44 0.4456 -0.00000
45 0.4527 -0.00000
46 0.4999 -0.00000
47 0.5289 -0.00000
48 0.5480 -0.00000
49 0.5637 -0.00000
50 0.5920 -0.00000
51 0.6076 -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 -25.8438 1.00000
2 -25.3841 1.00000
3 -23.5541 1.00000
4 -19.3516 1.00000
5 -17.5037 1.00000
6 -17.1405 1.00000
7 -15.3936 1.00000
8 -14.6633 1.00000
9 -13.2667 1.00000
10 -12.2008 1.00000
11 -11.8749 1.00000
12 -11.3862 1.00000
13 -11.3126 1.00000
14 -11.1328 1.00000
15 -10.9157 1.00000
16 -10.3524 1.00000
17 -10.2597 1.00000
18 -10.0844 1.00000
19 -9.1150 1.00000
20 -8.8687 1.00000
21 -7.9993 1.00000
22 -7.7987 1.00000
23 -7.7306 1.00000
24 -7.3405 1.00000
25 -7.1625 1.00000
26 -4.9939 1.00489
27 -4.4629 0.12378
28 -3.1524 -0.00000
29 -2.0487 -0.00000
30 -0.6220 -0.00000
31 -0.4697 -0.00000
32 -0.2683 -0.00000
33 -0.1450 -0.00000
34 -0.0611 -0.00000
35 0.0984 -0.00000
36 0.1871 -0.00000
37 0.2270 -0.00000
38 0.2919 -0.00000
39 0.3191 -0.00000
40 0.3666 -0.00000
41 0.3891 -0.00000
42 0.4251 -0.00000
43 0.4736 -0.00000
44 0.4936 -0.00000
45 0.5162 -0.00000
46 0.5679 -0.00000
47 0.6031 -0.00000
48 0.6092 -0.00000
49 0.6149 -0.00000
50 0.6559 -0.00000
51 0.6655 -0.00000
52 0.6953 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.004
-0.002 -0.003 -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
-0.004 -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
9.174 -4.579 -1.637 -1.546 -1.694 0.643 0.494 0.671
-4.579 2.585 1.150 0.956 1.191 -0.409 -0.250 -0.427
-1.637 1.150 5.132 -0.418 -0.448 -1.631 0.133 0.215
-1.546 0.956 -0.418 2.591 -0.532 0.132 -0.583 0.176
-1.694 1.191 -0.448 -0.532 4.944 0.214 0.177 -1.543
0.643 -0.409 -1.631 0.132 0.214 0.545 -0.035 -0.089
0.494 -0.250 0.133 -0.583 0.177 -0.035 0.155 -0.051
0.671 -0.427 0.215 0.176 -1.543 -0.089 -0.051 0.508
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 0.293 0.064 0.259 0.060 -0.002 -0.009 -0.003
0.015 0.064 0.151 0.149 0.055 -0.043 -0.002 -0.004
-0.050 0.259 0.149 0.562 0.143 -0.005 -0.050 -0.004
0.017 0.060 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
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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 1068.46235 1779.48918 193.43539 205.79081 -342.45114 -320.14838
Hartree 1715.42111 2181.86199 1046.66828 106.08138 -275.11954 -230.27440
E(xc) -214.43421 -213.37230 -214.34219 0.76284 -0.01738 -0.31209
Local -3349.67874 -4501.20536 -1832.64637 -304.37012 614.86576 543.79821
n-local -86.17692 -84.16036 -95.22871 -1.83460 -3.03318 -1.70372
augment 13.17857 12.10059 16.46311 0.24976 0.61485 0.39334
Kinetic 849.15160 821.58299 881.25356 -6.60851 5.13118 8.19806
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1320786 -2.7591299 -3.4527843 0.0715654 -0.0094526 -0.0489780
in kB -0.4181788 -0.3683846 -0.4609977 0.0095550 -0.0012621 -0.0065393
external PRESSURE = -0.4158537 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.567E+02 -.815E+02 0.101E+03 0.575E+02 0.796E+02 -.615E+00 -.720E+00 0.192E+01 0.791E-03 -.433E-03 0.396E-03
-.454E+02 0.299E+02 0.778E+02 0.439E+02 -.317E+02 -.768E+02 0.146E+01 0.175E+01 -.111E+01 0.178E-02 -.140E-03 0.170E-02
-.125E+03 -.129E+03 0.158E+02 0.126E+03 0.129E+03 -.158E+02 -.614E+00 -.576E+00 -.426E-02 -.218E-03 -.262E-02 0.716E-03
0.681E+02 0.168E+03 -.807E+02 -.722E+02 -.173E+03 0.838E+02 0.412E+01 0.500E+01 -.305E+01 0.140E-02 -.746E-03 -.459E-03
-.509E+02 -.112E+03 0.122E+02 0.520E+02 0.116E+03 -.127E+02 -.113E+01 -.425E+01 0.464E+00 0.763E-03 0.175E-02 0.435E-02
0.112E+03 -.163E+03 0.260E+01 -.115E+03 0.170E+03 -.326E+01 0.296E+01 -.644E+01 0.653E+00 -.674E-06 0.508E-03 0.721E-03
-.124E+02 0.244E+02 0.708E+02 0.123E+02 -.269E+02 -.757E+02 0.366E-01 0.246E+01 0.496E+01 0.252E-03 -.184E-03 0.223E-03
-.458E+02 -.362E+02 0.456E+02 0.488E+02 0.385E+02 -.498E+02 -.307E+01 -.227E+01 0.422E+01 0.250E-05 -.331E-03 0.161E-03
-.245E+02 -.450E+02 -.482E+02 0.248E+02 0.476E+02 0.532E+02 -.325E+00 -.264E+01 -.504E+01 -.956E-04 -.447E-03 -.289E-04
-.276E+02 0.734E+02 -.200E+02 0.306E+02 -.782E+02 0.210E+02 -.301E+01 0.477E+01 -.975E+00 0.896E-04 0.839E-04 -.166E-03
0.278E+02 0.555E+01 -.708E+02 -.297E+02 -.361E+01 0.758E+02 0.192E+01 -.193E+01 -.493E+01 0.266E-03 0.907E-05 -.153E-03
0.582E+02 0.416E+02 0.283E+02 -.627E+02 -.429E+02 -.315E+02 0.447E+01 0.125E+01 0.325E+01 0.332E-03 -.148E-03 -.528E-04
-.596E+02 0.762E+01 0.390E+00 0.645E+02 -.905E+01 -.316E+00 -.488E+01 0.144E+01 -.873E-01 0.448E-03 0.141E-03 0.120E-03
0.590E+01 -.381E+02 0.528E+02 -.656E+01 0.406E+02 -.574E+02 0.661E+00 -.258E+01 0.460E+01 0.256E-03 0.470E-03 -.146E-03
0.463E+01 -.462E+02 -.457E+02 -.518E+01 0.495E+02 0.499E+02 0.529E+00 -.329E+01 -.416E+01 -.802E-04 0.311E-03 0.505E-03
0.777E+02 -.137E+02 0.767E+01 -.834E+02 0.132E+02 -.832E+01 0.565E+01 0.514E+00 0.640E+00 0.290E-03 0.196E-03 0.138E-03
0.542E+01 -.557E+02 -.553E+02 -.443E+01 0.587E+02 0.600E+02 -.968E+00 -.304E+01 -.463E+01 -.690E-04 -.293E-04 -.235E-03
-.219E+01 -.538E+02 0.521E+02 0.428E+01 0.565E+02 -.566E+02 -.209E+01 -.271E+01 0.447E+01 -.902E-04 0.212E-04 0.292E-03
-.156E+03 0.122E+03 0.571E+02 0.182E+03 -.130E+03 -.775E+02 -.257E+02 0.819E+01 0.204E+02 0.136E-02 0.568E-04 0.271E-02
0.129E+03 0.164E+03 -.142E+02 -.152E+03 -.200E+03 0.176E+02 0.227E+02 0.355E+02 -.339E+01 0.129E-03 -.188E-02 0.111E-02
0.141E+03 0.545E+02 -.245E+02 -.158E+03 -.827E+02 0.250E+02 0.170E+02 0.282E+02 -.545E+00 -.497E-04 0.137E-02 0.379E-03
-----------------------------------------------------------------------------------------------
-.192E+02 -.586E+02 -.177E+02 0.284E-13 0.128E-12 -.355E-13 0.192E+02 0.586E+02 0.177E+02 0.756E-02 -.205E-02 0.123E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75623 10.21081 10.71441 -0.010946 0.042836 -0.008591
6.80985 10.95996 9.36522 -0.042554 -0.051735 -0.065748
7.54071 12.06893 9.53890 0.087916 0.039691 0.010340
5.02235 7.63478 11.27522 -0.023976 0.001099 0.003683
24.52163 10.16965 9.68928 -0.004013 -0.022577 -0.034886
3.61157 11.92668 10.49494 -0.039008 -0.061368 -0.006657
6.80064 10.47387 8.37876 0.011965 -0.005967 0.043018
8.13030 12.50891 8.72715 -0.039660 -0.007580 0.034435
7.59831 12.57725 10.50727 -0.007186 -0.001814 -0.030661
5.60275 6.72241 11.46024 0.040485 -0.038941 -0.010785
4.65579 8.02609 12.23661 -0.002007 0.013156 0.028648
4.15675 7.39394 10.64120 -0.020546 -0.001047 -0.024057
25.59792 9.85499 9.70747 0.008535 0.006442 -0.012968
24.38884 10.71706 8.72735 0.006263 -0.030395 0.031474
24.41626 10.86178 10.55408 -0.011114 0.023123 0.026857
2.52506 11.82572 10.37175 -0.010182 0.018967 -0.010898
3.81090 12.51616 11.40321 0.021182 0.016489 0.024163
4.02767 12.45188 9.62066 0.006295 0.032785 0.002980
5.87104 8.57476 10.60615 0.010708 0.018881 0.015399
23.77866 9.03488 9.79706 0.005141 0.014224 -0.009164
4.15026 10.60559 10.60405 0.012702 -0.006270 -0.006582
-----------------------------------------------------------------------------------
total drift: -0.015958 -0.008201 -0.004620
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7390619848 eV
energy without entropy= -111.7201663735 energy(sigma->0) = -111.73276345
d Force = 0.4563756E-03[-0.549E-05, 0.918E-03] d Energy = 0.4371308E-03 0.192E-04
d Force = 0.8620108E+00[ 0.864E+00, 0.860E+00] d Ewald = 0.8620114E+00-0.573E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000437 1 .order -0.000456 -0.000918 0.000005
(g-gl).g = 0.223E-02 g.g = 0.212E-02 gl.gl = 0.361E-02
g(Force) = 0.212E-02 g(Stress)= 0.000E+00 ortho =-0.178E-04
gamma = 0.61767
trial = 0.43580
opt step = 0.43321 (harmonic = 0.43321) maximal distance =0.00288696
next E = -111.739081 (d E = -0.00046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1033682E-04 (-0.5852692E-05)
number of electron 54.0000022 magnetization 1.7434082
augmentation part 2.3909167 magnetization 0.1757382
free energy = -0.111739048173E+03 energy without entropy= -0.111720190296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2526601E-04 (-0.5320440E-06)
number of electron 54.0000022 magnetization 1.7434153
augmentation part 2.3909518 magnetization 0.1759256
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1169
0.1169
free energy = -0.111739073439E+03 energy without entropy= -0.111720187642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1616932E-06 (-0.3336679E-07)
number of electron 54.0000022 magnetization 1.7434153
augmentation part 2.3909518 magnetization 0.1759256
free energy = -0.111739073277E+03 energy without entropy= -0.111720183374E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1311 3 -59.4057 4 -60.0006 5 -59.2711
6 -60.0871 7 -42.5334 8 -42.5455 9 -42.5503 10 -42.2623
11 -42.3277 12 -42.2298 13 -42.1663 14 -41.4512 15 -41.5200
16 -42.3505 17 -42.3745 18 -42.3513 19 -81.0676 20 -79.6992
21 -81.0885
E-fermi : -4.5652 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 -25.9355 1.00000
2 -25.4748 1.00000
3 -24.4499 1.00000
4 -19.3928 1.00000
5 -17.5334 1.00000
6 -17.1611 1.00000
7 -15.7199 1.00000
8 -14.7345 1.00000
9 -13.3694 1.00000
10 -12.2504 1.00000
11 -11.9412 1.00000
12 -11.4381 1.00000
13 -11.3469 1.00000
14 -11.1705 1.00000
15 -10.9311 1.00000
16 -10.7338 1.00000
17 -10.4044 1.00000
18 -10.3547 1.00000
19 -9.5465 1.00000
20 -9.0520 1.00000
21 -8.1778 1.00000
22 -7.8899 1.00000
23 -7.8175 1.00000
24 -7.3839 1.00000
25 -7.2588 1.00000
26 -6.4587 1.00000
27 -5.3996 1.00000
28 -4.6656 0.87138
29 -2.1146 -0.00000
30 -0.7261 -0.00000
31 -0.5899 -0.00000
32 -0.3413 -0.00000
33 -0.2418 -0.00000
34 -0.1229 -0.00000
35 -0.0824 -0.00000
36 0.1160 -0.00000
37 0.1445 -0.00000
38 0.2017 -0.00000
39 0.2584 -0.00000
40 0.2892 -0.00000
41 0.3166 -0.00000
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45 0.4517 -0.00000
46 0.4983 -0.00000
47 0.5278 -0.00000
48 0.5463 -0.00000
49 0.5629 -0.00000
50 0.5912 -0.00000
51 0.6052 -0.00000
52 0.6313 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8439 1.00000
2 -25.3841 1.00000
3 -23.5542 1.00000
4 -19.3517 1.00000
5 -17.5037 1.00000
6 -17.1406 1.00000
7 -15.3935 1.00000
8 -14.6634 1.00000
9 -13.2668 1.00000
10 -12.2008 1.00000
11 -11.8750 1.00000
12 -11.3863 1.00000
13 -11.3127 1.00000
14 -11.1328 1.00000
15 -10.9158 1.00000
16 -10.3524 1.00000
17 -10.2596 1.00000
18 -10.0844 1.00000
19 -9.1151 1.00000
20 -8.8688 1.00000
21 -7.9993 1.00000
22 -7.7988 1.00000
23 -7.7307 1.00000
24 -7.3405 1.00000
25 -7.1626 1.00000
26 -4.9940 1.00488
27 -4.4629 0.12374
28 -3.1524 -0.00000
29 -2.0488 -0.00000
30 -0.6217 -0.00000
31 -0.4702 -0.00000
32 -0.2686 -0.00000
33 -0.1442 -0.00000
34 -0.0606 -0.00000
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37 0.2268 -0.00000
38 0.2921 -0.00000
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41 0.3897 -0.00000
42 0.4228 -0.00000
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46 0.5688 -0.00000
47 0.6035 -0.00000
48 0.6071 -0.00000
49 0.6153 -0.00000
50 0.6572 -0.00000
51 0.6677 -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 38.438 -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 0.004
-0.002 -0.003 -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
-0.004 -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
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-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
9.174 -4.579 -1.636 -1.546 -1.694 0.643 0.494 0.671
-4.579 2.585 1.150 0.955 1.190 -0.409 -0.250 -0.427
-1.636 1.150 5.132 -0.418 -0.448 -1.631 0.133 0.215
-1.546 0.955 -0.418 2.591 -0.532 0.132 -0.583 0.176
-1.694 1.190 -0.448 -0.532 4.944 0.214 0.177 -1.543
0.643 -0.409 -1.631 0.132 0.214 0.545 -0.035 -0.089
0.494 -0.250 0.133 -0.583 0.177 -0.035 0.155 -0.051
0.671 -0.427 0.215 0.176 -1.543 -0.089 -0.051 0.508
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 0.293 0.064 0.259 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 0.259 0.149 0.562 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 1068.46185 1779.48851 193.44169 205.79149 -342.45345 -320.15075
Hartree 1715.42359 2181.86286 1046.67457 106.08432 -275.14513 -230.24725
E(xc) -214.43403 -213.37228 -214.34208 0.76288 -0.01798 -0.31122
Local -3349.68447 -4501.20171 -1832.65886 -304.37656 614.92529 543.72600
n-local -86.17802 -84.15921 -95.22868 -1.83524 -3.02436 -1.71741
augment 13.17917 12.10009 16.46317 0.25009 0.61066 0.40018
Kinetic 849.15695 821.57800 881.25511 -6.60617 5.09184 8.25270
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1308243 -2.7595920 -3.4509230 0.0708148 -0.0131342 -0.0477478
in kB -0.4180113 -0.3684463 -0.4607492 0.0094548 -0.0017536 -0.0063750
external PRESSURE = -0.4157356 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.567E+02 -.815E+02 0.101E+03 0.575E+02 0.796E+02 -.615E+00 -.720E+00 0.192E+01 0.738E-03 -.588E-03 0.254E-03
-.454E+02 0.299E+02 0.778E+02 0.439E+02 -.317E+02 -.768E+02 0.146E+01 0.175E+01 -.111E+01 0.122E-02 -.420E-03 0.132E-02
-.125E+03 -.129E+03 0.158E+02 0.126E+03 0.129E+03 -.158E+02 -.615E+00 -.577E+00 -.416E-02 -.203E-03 -.212E-02 0.539E-03
0.681E+02 0.168E+03 -.807E+02 -.722E+02 -.173E+03 0.838E+02 0.412E+01 0.500E+01 -.305E+01 0.134E-02 -.665E-03 -.500E-03
-.509E+02 -.112E+03 0.122E+02 0.520E+02 0.116E+03 -.127E+02 -.113E+01 -.425E+01 0.467E+00 0.873E-03 0.164E-02 0.221E-02
0.112E+03 -.163E+03 0.260E+01 -.115E+03 0.170E+03 -.326E+01 0.296E+01 -.644E+01 0.653E+00 -.177E-03 0.914E-03 0.607E-03
-.124E+02 0.244E+02 0.708E+02 0.123E+02 -.269E+02 -.757E+02 0.367E-01 0.246E+01 0.496E+01 0.205E-03 -.237E-03 0.151E-03
-.458E+02 -.363E+02 0.456E+02 0.488E+02 0.385E+02 -.498E+02 -.307E+01 -.227E+01 0.422E+01 0.952E-04 -.227E-03 0.734E-05
-.245E+02 -.450E+02 -.482E+02 0.248E+02 0.476E+02 0.532E+02 -.325E+00 -.264E+01 -.504E+01 -.611E-04 -.269E-03 0.406E-04
-.276E+02 0.734E+02 -.200E+02 0.306E+02 -.782E+02 0.210E+02 -.301E+01 0.477E+01 -.975E+00 0.122E-03 0.405E-05 -.161E-03
0.278E+02 0.555E+01 -.708E+02 -.297E+02 -.361E+01 0.758E+02 0.192E+01 -.193E+01 -.493E+01 0.216E-03 -.645E-04 -.677E-04
0.582E+02 0.416E+02 0.283E+02 -.627E+02 -.429E+02 -.315E+02 0.447E+01 0.125E+01 0.325E+01 0.269E-03 -.164E-03 -.892E-04
-.596E+02 0.762E+01 0.391E+00 0.645E+02 -.905E+01 -.315E+00 -.488E+01 0.144E+01 -.870E-01 0.221E-03 0.180E-03 0.817E-04
0.590E+01 -.381E+02 0.528E+02 -.656E+01 0.406E+02 -.574E+02 0.661E+00 -.258E+01 0.460E+01 0.206E-03 0.237E-03 0.779E-04
0.463E+01 -.462E+02 -.457E+02 -.517E+01 0.495E+02 0.499E+02 0.529E+00 -.329E+01 -.416E+01 -.339E-04 0.254E-03 0.349E-03
0.777E+02 -.137E+02 0.767E+01 -.834E+02 0.132E+02 -.832E+01 0.565E+01 0.514E+00 0.640E+00 0.427E-04 0.236E-03 0.982E-04
0.542E+01 -.557E+02 -.553E+02 -.443E+01 0.587E+02 0.600E+02 -.968E+00 -.304E+01 -.463E+01 -.101E-03 0.940E-04 -.893E-04
-.219E+01 -.538E+02 0.521E+02 0.428E+01 0.565E+02 -.566E+02 -.209E+01 -.271E+01 0.447E+01 -.860E-04 0.152E-03 0.151E-03
-.156E+03 0.122E+03 0.571E+02 0.182E+03 -.130E+03 -.775E+02 -.257E+02 0.819E+01 0.204E+02 0.128E-02 0.145E-03 0.215E-02
0.129E+03 0.164E+03 -.142E+02 -.152E+03 -.200E+03 0.176E+02 0.227E+02 0.355E+02 -.339E+01 0.374E-03 -.241E-03 0.706E-03
0.141E+03 0.545E+02 -.245E+02 -.158E+03 -.827E+02 0.250E+02 0.170E+02 0.282E+02 -.546E+00 0.384E-03 0.955E-03 0.289E-03
-----------------------------------------------------------------------------------------------
-.192E+02 -.586E+02 -.177E+02 -.284E-13 0.426E-13 -.426E-13 0.192E+02 0.586E+02 0.177E+02 0.693E-02 -.187E-03 0.813E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75624 10.21080 10.71441 -0.010827 0.042955 -0.008474
6.80984 10.95996 9.36522 -0.042107 -0.050841 -0.065321
7.54071 12.06895 9.53890 0.087328 0.038747 0.010481
5.02234 7.63479 11.27522 -0.023839 0.001113 0.003727
24.52163 10.16965 9.68928 -0.003834 -0.023247 -0.039896
3.61158 11.92666 10.49493 -0.039008 -0.061016 -0.006531
6.80063 10.47389 8.37875 0.012008 -0.006172 0.042706
8.13029 12.50892 8.72716 -0.039466 -0.007432 0.034192
7.59831 12.57724 10.50728 -0.007182 -0.001818 -0.030640
5.60275 6.72242 11.46026 0.040445 -0.038938 -0.010793
4.65578 8.02611 12.23661 -0.002005 0.013145 0.028668
4.15674 7.39394 10.64120 -0.020574 -0.001066 -0.024087
25.59792 9.85499 9.70747 0.008660 0.006657 -0.011129
24.38884 10.71706 8.72735 0.005527 -0.028831 0.031735
24.41626 10.86179 10.55409 -0.010556 0.021628 0.027451
2.52508 11.82571 10.37175 -0.010133 0.018997 -0.010901
3.81091 12.51616 11.40321 0.021117 0.016318 0.023935
4.02768 12.45187 9.62065 0.006196 0.032676 0.003148
5.87104 8.57475 10.60613 0.010706 0.018777 0.015404
23.77865 9.03488 9.79706 0.005048 0.014680 -0.007040
4.15027 10.60558 10.60406 0.012495 -0.006333 -0.006635
-----------------------------------------------------------------------------------
total drift: -0.015908 -0.008011 -0.005048
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7390732773 eV
energy without entropy= -111.7201833737 energy(sigma->0) = -111.73277664
d Force = 0.2928978E-07[ 0.260E-07, 0.326E-07] d Energy = 0.1129245E-04-0.113E-04
d Force =-0.5132840E-02[-0.513E-02,-0.513E-02] d Ewald =-0.5132840E-02 0.155E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4859200E-03 (-0.1327739E-01)
number of electron 54.0000022 magnetization 1.7429437
augmentation part 2.3915895 magnetization 0.1814689
free energy = -0.111739559359E+03 energy without entropy= -0.111719998940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5829498E-04 (-0.2536083E-03)
number of electron 54.0000022 magnetization 1.7431321
augmentation part 2.3900804 magnetization 0.1712218
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4857
0.4857
free energy = -0.111739617654E+03 energy without entropy= -0.111721578903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5291740E-04 (-0.1450004E-04)
number of electron 54.0000022 magnetization 1.7434696
augmentation part 2.3904356 magnetization 0.1724498
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9161
1.1513 0.6810
free energy = -0.111739670571E+03 energy without entropy= -0.111721173243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4221883E-04 (-0.1078505E-04)
number of electron 54.0000022 magnetization 1.7431745
augmentation part 2.3929068 magnetization 0.1985778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6982
1.3494 0.3726 0.3726
free energy = -0.111739712790E+03 energy without entropy= -0.111718162538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1278023E-03 (-0.5014931E-05)
number of electron 54.0000022 magnetization 1.7429937
augmentation part 2.3916721 magnetization 0.1836894
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9676
2.2811 0.8082 0.3905 0.3905
free energy = -0.111739584988E+03 energy without entropy= -0.111719814009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6997662E-04 (-0.1697761E-05)
number of electron 54.0000022 magnetization 1.7429758
augmentation part 2.3909023 magnetization 0.1747446
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9423
2.3100 0.8126 0.8126 0.3881 0.3881
free energy = -0.111739654965E+03 energy without entropy= -0.111720911519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 7) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6101082E-04 (-0.4764260E-06)
number of electron 54.0000022 magnetization 1.7429502
augmentation part 2.3910116 magnetization 0.1765794
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8539
2.3026 0.7840 0.7840 0.3818 0.3818 0.4894
free energy = -0.111739715975E+03 energy without entropy= -0.111720751225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 8) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2913027E-05 (-0.8969377E-07)
number of electron 54.0000022 magnetization 1.7429502
augmentation part 2.3910116 magnetization 0.1765794
free energy = -0.111739718888E+03 energy without entropy= -0.111720802708E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1324 3 -59.4069 4 -60.0042 5 -59.2693
6 -60.0897 7 -42.5356 8 -42.5447 9 -42.5579 10 -42.2538
11 -42.3241 12 -42.2248 13 -42.1678 14 -41.4498 15 -41.5160
16 -42.3564 17 -42.3743 18 -42.3487 19 -81.0667 20 -79.6971
21 -81.0899
E-fermi : -4.5640 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 -25.9331 1.00000
2 -25.4731 1.00000
3 -24.4511 1.00000
4 -19.3920 1.00000
5 -17.5337 1.00000
6 -17.1594 1.00000
7 -15.7185 1.00000
8 -14.7371 1.00000
9 -13.3696 1.00000
10 -12.2499 1.00000
11 -11.9414 1.00000
12 -11.4359 1.00000
13 -11.3463 1.00000
14 -11.1689 1.00000
15 -10.9315 1.00000
16 -10.7334 1.00000
17 -10.4062 1.00000
18 -10.3537 1.00000
19 -9.5458 1.00000
20 -9.0537 1.00000
21 -8.1788 1.00000
22 -7.8881 1.00000
23 -7.8171 1.00000
24 -7.3832 1.00000
25 -7.2593 1.00000
26 -6.4565 1.00000
27 -5.3968 1.00000
28 -4.6643 0.87096
29 -2.1173 -0.00000
30 -0.7253 -0.00000
31 -0.5898 -0.00000
32 -0.3404 -0.00000
33 -0.2382 -0.00000
34 -0.1196 -0.00000
35 -0.0796 -0.00000
36 0.1174 -0.00000
37 0.1454 -0.00000
38 0.2037 -0.00000
39 0.2581 -0.00000
40 0.2913 -0.00000
41 0.3149 -0.00000
42 0.3448 -0.00000
43 0.4107 -0.00000
44 0.4445 -0.00000
45 0.4530 -0.00000
46 0.4970 -0.00000
47 0.5243 -0.00000
48 0.5456 -0.00000
49 0.5665 -0.00000
50 0.5888 -0.00000
51 0.6034 -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 -25.8415 1.00000
2 -25.3825 1.00000
3 -23.5560 1.00000
4 -19.3509 1.00000
5 -17.5040 1.00000
6 -17.1389 1.00000
7 -15.3921 1.00000
8 -14.6661 1.00000
9 -13.2670 1.00000
10 -12.2003 1.00000
11 -11.8752 1.00000
12 -11.3837 1.00000
13 -11.3123 1.00000
14 -11.1314 1.00000
15 -10.9162 1.00000
16 -10.3544 1.00000
17 -10.2585 1.00000
18 -10.0840 1.00000
19 -9.1145 1.00000
20 -8.8707 1.00000
21 -7.9986 1.00000
22 -7.7977 1.00000
23 -7.7305 1.00000
24 -7.3399 1.00000
25 -7.1631 1.00000
26 -4.9916 1.00499
27 -4.4618 0.12405
28 -3.1518 -0.00000
29 -2.0513 -0.00000
30 -0.6269 -0.00000
31 -0.4690 -0.00000
32 -0.2717 -0.00000
33 -0.1454 -0.00000
34 -0.0608 -0.00000
35 0.0982 -0.00000
36 0.1911 -0.00000
37 0.2259 -0.00000
38 0.2938 -0.00000
39 0.3197 -0.00000
40 0.3741 -0.00000
41 0.3864 -0.00000
42 0.4200 -0.00000
43 0.4745 -0.00000
44 0.5023 -0.00000
45 0.5168 -0.00000
46 0.5713 -0.00000
47 0.6067 -0.00000
48 0.6081 -0.00000
49 0.6184 -0.00000
50 0.6599 -0.00000
51 0.6737 -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 -0.002 -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 0.004
-0.002 -0.003 -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
-0.004 -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 -0.009 -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
-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 -0.008
-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
9.172 -4.578 -1.632 -1.543 -1.694 0.641 0.493 0.671
-4.578 2.584 1.148 0.954 1.191 -0.408 -0.250 -0.427
-1.632 1.148 5.124 -0.423 -0.449 -1.629 0.135 0.215
-1.543 0.954 -0.423 2.592 -0.532 0.134 -0.583 0.176
-1.694 1.191 -0.449 -0.532 4.947 0.215 0.176 -1.545
0.641 -0.408 -1.629 0.134 0.215 0.544 -0.036 -0.089
0.493 -0.250 0.135 -0.583 0.176 -0.036 0.156 -0.051
0.671 -0.427 0.215 0.176 -1.545 -0.089 -0.051 0.508
total augmentation occupancy for first ion, spin component: 2
0.564 -0.358 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.358 0.293 0.064 0.259 0.059 -0.002 -0.009 -0.003
0.015 0.064 0.151 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 1068.93586 1778.78139 192.73571 205.34096 -342.19641 -319.82220
Hartree 1715.56891 2181.28307 1046.18650 105.77004 -275.04648 -229.98671
E(xc) -214.42481 -213.36269 -214.33594 0.76219 -0.01644 -0.31084
Local -3350.26383 -4499.91700 -1831.51459 -303.62812 614.60417 543.16973
n-local -86.17163 -84.16540 -95.22342 -1.84143 -3.02753 -1.71352
augment 13.18091 12.10223 16.46791 0.25145 0.60952 0.39791
Kinetic 849.07660 821.48053 881.28534 -6.56496 5.04945 8.20988
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1538552 -2.8537246 -3.4543510 0.0901249 -0.0237083 -0.0557533
in kB -0.4210863 -0.3810144 -0.4612069 0.0120330 -0.0031654 -0.0074439
external PRESSURE = -0.4211025 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.567E+02 -.814E+02 0.100E+03 0.575E+02 0.795E+02 -.627E+00 -.755E+00 0.192E+01 0.112E-02 -.373E-03 0.670E-03
-.452E+02 0.297E+02 0.779E+02 0.437E+02 -.315E+02 -.768E+02 0.150E+01 0.174E+01 -.110E+01 0.649E-03 -.209E-02 0.119E-02
-.125E+03 -.128E+03 0.158E+02 0.126E+03 0.129E+03 -.158E+02 -.641E+00 -.572E+00 -.255E-01 0.104E-02 -.163E-02 0.557E-03
0.681E+02 0.168E+03 -.805E+02 -.722E+02 -.173E+03 0.836E+02 0.412E+01 0.501E+01 -.304E+01 0.178E-02 0.289E-03 -.865E-03
-.509E+02 -.112E+03 0.121E+02 0.520E+02 0.116E+03 -.126E+02 -.113E+01 -.424E+01 0.470E+00 0.200E-02 0.269E-02 -.249E-02
0.112E+03 -.163E+03 0.249E+01 -.115E+03 0.170E+03 -.314E+01 0.299E+01 -.643E+01 0.640E+00 -.412E-03 0.403E-03 0.674E-03
-.125E+02 0.245E+02 0.707E+02 0.125E+02 -.270E+02 -.756E+02 0.248E-01 0.248E+01 0.496E+01 0.163E-03 -.258E-03 0.350E-03
-.457E+02 -.362E+02 0.457E+02 0.488E+02 0.385E+02 -.499E+02 -.306E+01 -.227E+01 0.422E+01 0.751E-04 -.291E-03 0.230E-03
-.244E+02 -.451E+02 -.482E+02 0.247E+02 0.477E+02 0.532E+02 -.314E+00 -.266E+01 -.505E+01 0.196E-04 -.339E-03 -.144E-04
-.276E+02 0.733E+02 -.198E+02 0.306E+02 -.781E+02 0.208E+02 -.301E+01 0.476E+01 -.959E+00 0.256E-03 -.231E-04 -.189E-03
0.278E+02 0.564E+01 -.708E+02 -.297E+02 -.372E+01 0.757E+02 0.192E+01 -.192E+01 -.493E+01 0.234E-03 0.310E-03 0.469E-04
0.581E+02 0.416E+02 0.283E+02 -.626E+02 -.428E+02 -.316E+02 0.446E+01 0.125E+01 0.325E+01 0.165E-03 -.760E-04 -.269E-03
-.596E+02 0.758E+01 0.400E+00 0.645E+02 -.901E+01 -.324E+00 -.488E+01 0.143E+01 -.856E-01 0.766E-03 0.185E-03 -.323E-04
0.591E+01 -.381E+02 0.528E+02 -.657E+01 0.406E+02 -.574E+02 0.663E+00 -.258E+01 0.460E+01 0.501E-04 0.491E-03 -.616E-03
0.466E+01 -.462E+02 -.457E+02 -.520E+01 0.495E+02 0.498E+02 0.531E+00 -.329E+01 -.416E+01 0.306E-03 0.638E-03 0.307E-03
0.777E+02 -.137E+02 0.771E+01 -.834E+02 0.132E+02 -.836E+01 0.566E+01 0.507E+00 0.647E+00 0.210E-03 0.209E-03 0.118E-03
0.539E+01 -.556E+02 -.553E+02 -.441E+01 0.587E+02 0.600E+02 -.972E+00 -.304E+01 -.463E+01 -.643E-04 -.117E-04 -.149E-03
-.222E+01 -.538E+02 0.520E+02 0.430E+01 0.566E+02 -.565E+02 -.209E+01 -.271E+01 0.446E+01 -.106E-03 0.404E-04 0.223E-03
-.156E+03 0.121E+03 0.564E+02 0.182E+03 -.129E+03 -.767E+02 -.257E+02 0.812E+01 0.203E+02 0.253E-02 0.312E-02 0.368E-02
0.129E+03 0.164E+03 -.141E+02 -.152E+03 -.200E+03 0.175E+02 0.227E+02 0.355E+02 -.338E+01 0.451E-03 -.151E-02 -.276E-03
0.140E+03 0.544E+02 -.242E+02 -.157E+03 -.826E+02 0.247E+02 0.170E+02 0.282E+02 -.508E+00 0.194E-02 0.161E-02 0.633E-03
-----------------------------------------------------------------------------------------------
-.192E+02 -.585E+02 -.176E+02 0.568E-13 -.568E-13 0.142E-13 0.191E+02 0.585E+02 0.176E+02 0.132E-01 0.339E-02 0.378E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75541 10.21278 10.71448 -0.015182 0.023205 -0.002347
6.80987 10.95957 9.36499 -0.018083 -0.036208 -0.052480
7.54261 12.06785 9.53869 0.061385 0.020956 -0.024426
5.02303 7.63388 11.27538 -0.022988 -0.015552 0.004742
24.52180 10.16906 9.68927 -0.010144 -0.005561 -0.029556
3.60923 11.92807 10.49545 -0.004605 -0.049643 -0.012091
6.80287 10.47068 8.38012 0.008927 -0.002975 0.035058
8.13136 12.50773 8.72609 -0.034594 -0.013970 0.040631
7.59810 12.57783 10.50548 -0.003194 0.006751 -0.009646
5.60480 6.72057 11.45815 0.021113 -0.007901 -0.014277
4.65622 8.02338 12.23795 0.000639 0.002659 0.015141
4.15754 7.39356 10.63981 -0.005171 0.004046 -0.008126
25.59802 9.85552 9.70719 0.018309 0.001550 -0.009583
24.38882 10.71629 8.72753 0.005214 -0.022819 0.025360
24.41599 10.86149 10.55430 -0.008665 0.015369 0.019638
2.52304 11.82798 10.37131 -0.016504 0.009060 -0.007500
3.80922 12.51719 11.40407 0.015136 0.011212 0.020805
4.02582 12.45469 9.62176 0.001621 0.025797 0.010092
5.87107 8.57619 10.60882 0.010876 0.028251 0.011276
23.77901 9.03456 9.79667 0.000848 0.003593 -0.004318
4.14965 10.60725 10.60343 -0.004937 0.002180 -0.008391
-----------------------------------------------------------------------------------
total drift: -0.019920 -0.009722 -0.003423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7397188884 eV
energy without entropy= -111.7208027078 energy(sigma->0) = -111.73341349
d Force = 0.6493712E-03[ 0.517E-03, 0.782E-03] d Energy = 0.6456111E-03 0.376E-05
d Force = 0.9391045E+00[ 0.942E+00, 0.936E+00] d Ewald = 0.9391048E+00-0.332E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000646 1 .order -0.000649 -0.000782 -0.000517
(g-gl).g = 0.222E-02 g.g = 0.225E-02 gl.gl = 0.212E-02
g(Force) = 0.225E-02 g(Stress)= 0.000E+00 ortho =-0.100E-04
gamma = 1.04746
trial = 0.34916
opt step = 1.03060 (harmonic = 1.03060) maximal distance =0.00832519
next E = -111.740227 (d E = -0.00115)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1267029E-03 (-0.5057507E-01)
number of electron 54.0000020 magnetization 1.7420254
augmentation part 2.3921504 magnetization 0.1868775
free energy = -0.111739589272E+03 energy without entropy= -0.111719382963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2556950E-03 (-0.9627496E-03)
number of electron 54.0000020 magnetization 1.7424303
augmentation part 2.3892156 magnetization 0.1662430
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4729
0.4729
free energy = -0.111739844967E+03 energy without entropy= -0.111722722101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1911688E-03 (-0.5645528E-04)
number of electron 54.0000020 magnetization 1.7430920
augmentation part 2.3899368 magnetization 0.1693041
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8838
1.0958 0.6719
free energy = -0.111740036136E+03 energy without entropy= -0.111721885622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1395555E-03 (-0.4243010E-04)
number of electron 54.0000020 magnetization 1.7425033
augmentation part 2.3946126 magnetization 0.2191439
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6870
1.3043 0.3784 0.3784
free energy = -0.111740175692E+03 energy without entropy= -0.111716325963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4149493E-03 (-0.1872222E-04)
number of electron 54.0000020 magnetization 1.7422515
augmentation part 2.3920853 magnetization 0.1884894
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9288
2.1202 0.8238 0.3856 0.3856
free energy = -0.111739760742E+03 energy without entropy= -0.111719482426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2330127E-03 (-0.1099582E-04)
number of electron 54.0000020 magnetization 1.7422232
augmentation part 2.3908239 magnetization 0.1739153
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9728
2.0727 1.2174 0.8075 0.3832 0.3832
free energy = -0.111739993755E+03 energy without entropy= -0.111721365679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1561859E-03 (-0.2529335E-05)
number of electron 54.0000020 magnetization 1.7420125
augmentation part 2.3910219 magnetization 0.1776468
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
2.1791 2.1791 0.9612 0.7029 0.3809 0.3809
free energy = -0.111740149941E+03 energy without entropy= -0.111721056025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2142115E-05 (-0.1705056E-05)
number of electron 54.0000020 magnetization 1.7420125
augmentation part 2.3910219 magnetization 0.1776468
free energy = -0.111740152083E+03 energy without entropy= -0.111721455840E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3585 2 -59.1352 3 -59.4097 4 -60.0100 5 -59.2644
6 -60.0951 7 -42.5404 8 -42.5440 9 -42.5727 10 -42.2372
11 -42.3167 12 -42.2150 13 -42.1709 14 -41.4583 15 -41.4947
16 -42.3686 17 -42.3741 18 -42.3435 19 -81.0647 20 -79.6920
21 -81.0928
E-fermi : -4.5617 XC(G=0): -0.2792 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9284 1.00000
2 -25.4696 1.00000
3 -24.4520 1.00000
4 -19.3907 1.00000
5 -17.5343 1.00000
6 -17.1558 1.00000
7 -15.7150 1.00000
8 -14.7426 1.00000
9 -13.3700 1.00000
10 -12.2487 1.00000
11 -11.9420 1.00000
12 -11.4314 1.00000
13 -11.3454 1.00000
14 -11.1656 1.00000
15 -10.9317 1.00000
16 -10.7317 1.00000
17 -10.4098 1.00000
18 -10.3507 1.00000
19 -9.5434 1.00000
20 -9.0573 1.00000
21 -8.1808 1.00000
22 -7.8848 1.00000
23 -7.8160 1.00000
24 -7.3818 1.00000
25 -7.2603 1.00000
26 -6.4510 1.00000
27 -5.3905 1.00000
28 -4.6621 0.87130
29 -2.1230 -0.00000
30 -0.7283 -0.00000
31 -0.5916 -0.00000
32 -0.3423 -0.00000
33 -0.2363 -0.00000
34 -0.1170 -0.00000
35 -0.0779 -0.00000
36 0.1237 -0.00000
37 0.1511 -0.00000
38 0.2079 -0.00000
39 0.2602 -0.00000
40 0.2941 -0.00000
41 0.3206 -0.00000
42 0.3501 -0.00000
43 0.4186 -0.00000
44 0.4547 -0.00000
45 0.4590 -0.00000
46 0.5053 -0.00000
47 0.5324 -0.00000
48 0.5524 -0.00000
49 0.5726 -0.00000
50 0.5925 -0.00000
51 0.6171 -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 -25.8368 1.00000
2 -25.3791 1.00000
3 -23.5587 1.00000
4 -19.3495 1.00000
5 -17.5045 1.00000
6 -17.1354 1.00000
7 -15.3887 1.00000
8 -14.6718 1.00000
9 -13.2675 1.00000
10 -12.1991 1.00000
11 -11.8758 1.00000
12 -11.3788 1.00000
13 -11.3118 1.00000
14 -11.1283 1.00000
15 -10.9166 1.00000
16 -10.3584 1.00000
17 -10.2557 1.00000
18 -10.0823 1.00000
19 -9.1125 1.00000
20 -8.8750 1.00000
21 -7.9973 1.00000
22 -7.7957 1.00000
23 -7.7300 1.00000
24 -7.3387 1.00000
25 -7.1640 1.00000
26 -4.9861 1.00528
27 -4.4593 0.12343
28 -3.1514 -0.00000
29 -2.0566 -0.00000
30 -0.6295 -0.00000
31 -0.4708 -0.00000
32 -0.2734 -0.00000
33 -0.1419 -0.00000
34 -0.0561 -0.00000
35 0.0972 -0.00000
36 0.1868 -0.00000
37 0.2221 -0.00000
38 0.2909 -0.00000
39 0.3154 -0.00000
40 0.3660 -0.00000
41 0.3818 -0.00000
42 0.4186 -0.00000
43 0.4719 -0.00000
44 0.4959 -0.00000
45 0.5158 -0.00000
46 0.5630 -0.00000
47 0.5977 -0.00000
48 0.6105 -0.00000
49 0.6170 -0.00000
50 0.6568 -0.00000
51 0.6671 -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 27.540 -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 -0.009 -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 -0.003 -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 -0.008
-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
9.167 -4.575 -1.623 -1.539 -1.695 0.637 0.491 0.671
-4.575 2.582 1.143 0.950 1.192 -0.406 -0.248 -0.427
-1.623 1.143 5.109 -0.432 -0.452 -1.623 0.139 0.217
-1.539 0.950 -0.432 2.593 -0.532 0.138 -0.584 0.175
-1.695 1.192 -0.452 -0.532 4.953 0.216 0.176 -1.547
0.637 -0.406 -1.623 0.138 0.216 0.542 -0.037 -0.089
0.491 -0.248 0.139 -0.584 0.176 -0.037 0.156 -0.050
0.671 -0.427 0.217 0.175 -1.547 -0.089 -0.050 0.509
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 0.065 0.258 0.059 -0.001 -0.009 -0.003
0.015 0.065 0.152 0.150 0.055 -0.043 -0.002 -0.004
-0.051 0.258 0.150 0.560 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 1069.85388 1777.38928 191.35979 204.45300 -341.68809 -319.17768
Hartree 1715.79093 2180.18144 1045.27400 105.14784 -274.78700 -229.55028
E(xc) -214.40670 -213.34327 -214.32403 0.76059 -0.01145 -0.31344
Local -3351.30844 -4497.44556 -1829.35788 -302.15600 613.81339 542.27229
n-local -86.13354 -84.16979 -95.20171 -1.85680 -3.05761 -1.66431
augment 13.17885 12.10596 16.47550 0.25463 0.61975 0.37310
Kinetic 848.87275 821.28792 881.33742 -6.47896 5.08644 7.97100
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2081206 -3.0498817 -3.4927701 0.1243076 -0.0245753 -0.0893172
in kB -0.4283315 -0.4072043 -0.4663364 0.0165969 -0.0032812 -0.0119252
external PRESSURE = -0.4339574 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.568E+02 -.812E+02 0.100E+03 0.576E+02 0.793E+02 -.646E+00 -.829E+00 0.191E+01 -.194E-02 -.201E-02 -.352E-02
-.448E+02 0.294E+02 0.780E+02 0.433E+02 -.311E+02 -.770E+02 0.156E+01 0.170E+01 -.107E+01 0.147E-02 0.126E-02 -.561E-02
-.126E+03 -.128E+03 0.158E+02 0.126E+03 0.128E+03 -.158E+02 -.696E+00 -.560E+00 -.692E-01 0.168E-02 0.348E-02 -.259E-02
0.680E+02 0.169E+03 -.802E+02 -.721E+02 -.174E+03 0.832E+02 0.413E+01 0.501E+01 -.303E+01 -.124E-02 -.362E-02 -.130E-02
-.510E+02 -.112E+03 0.120E+02 0.521E+02 0.117E+03 -.124E+02 -.114E+01 -.422E+01 0.461E+00 -.494E-02 -.966E-02 0.322E-02
0.113E+03 -.163E+03 0.229E+01 -.116E+03 0.169E+03 -.292E+01 0.304E+01 -.641E+01 0.613E+00 -.362E-02 0.227E-02 -.125E-02
-.127E+02 0.248E+02 0.705E+02 0.127E+02 -.274E+02 -.755E+02 0.173E-02 0.251E+01 0.495E+01 0.163E-03 -.327E-03 -.123E-02
-.457E+02 -.362E+02 0.457E+02 0.487E+02 0.384E+02 -.499E+02 -.304E+01 -.227E+01 0.423E+01 0.364E-03 0.526E-03 -.571E-03
-.242E+02 -.453E+02 -.481E+02 0.245E+02 0.480E+02 0.532E+02 -.293E+00 -.269E+01 -.505E+01 0.455E-03 0.107E-02 -.184E-03
-.277E+02 0.732E+02 -.195E+02 0.306E+02 -.779E+02 0.204E+02 -.300E+01 0.473E+01 -.927E+00 -.199E-03 -.440E-03 -.268E-03
0.278E+02 0.583E+01 -.707E+02 -.297E+02 -.395E+01 0.756E+02 0.191E+01 -.189E+01 -.493E+01 -.448E-03 -.893E-03 -.102E-03
0.580E+02 0.415E+02 0.285E+02 -.624E+02 -.427E+02 -.317E+02 0.444E+01 0.124E+01 0.325E+01 -.954E-04 -.501E-03 -.175E-03
-.597E+02 0.749E+01 0.412E+00 0.646E+02 -.893E+01 -.340E+00 -.490E+01 0.143E+01 -.837E-01 -.214E-02 -.577E-03 0.945E-04
0.594E+01 -.381E+02 0.529E+02 -.660E+01 0.407E+02 -.575E+02 0.666E+00 -.258E+01 0.460E+01 -.251E-03 -.149E-02 0.146E-02
0.470E+01 -.461E+02 -.456E+02 -.524E+01 0.494E+02 0.498E+02 0.534E+00 -.328E+01 -.415E+01 -.453E-03 -.193E-02 -.114E-02
0.776E+02 -.137E+02 0.779E+01 -.833E+02 0.132E+02 -.845E+01 0.567E+01 0.495E+00 0.660E+00 -.840E-03 0.276E-03 -.173E-03
0.535E+01 -.556E+02 -.554E+02 -.437E+01 0.586E+02 0.600E+02 -.980E+00 -.303E+01 -.463E+01 -.782E-03 0.790E-03 0.399E-04
-.227E+01 -.539E+02 0.519E+02 0.435E+01 0.567E+02 -.563E+02 -.209E+01 -.272E+01 0.444E+01 -.520E-03 0.596E-03 -.471E-03
-.156E+03 0.120E+03 0.551E+02 0.181E+03 -.128E+03 -.752E+02 -.257E+02 0.797E+01 0.201E+02 -.173E-02 -.120E-01 -.682E-02
0.130E+03 0.164E+03 -.141E+02 -.152E+03 -.200E+03 0.174E+02 0.227E+02 0.355E+02 -.336E+01 0.731E-03 0.384E-02 -.901E-04
0.140E+03 0.543E+02 -.237E+02 -.157E+03 -.824E+02 0.241E+02 0.169E+02 0.281E+02 -.438E+00 -.958E-02 -.709E-03 -.437E-02
-----------------------------------------------------------------------------------------------
-.191E+02 -.583E+02 -.175E+02 0.284E-13 0.711E-13 0.107E-13 0.191E+02 0.583E+02 0.175E+02 -.239E-01 -.200E-01 -.250E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75379 10.21665 10.71462 -0.012287 -0.015461 0.013689
6.80993 10.95879 9.36456 0.028482 -0.009953 -0.029146
7.54633 12.06570 9.53827 0.007929 -0.011054 -0.093742
5.02437 7.63212 11.27571 -0.020123 -0.047973 0.005939
24.52213 10.16791 9.68926 -0.024750 0.032240 0.003549
3.60463 11.93082 10.49647 0.061363 -0.027465 -0.025122
6.80725 10.46441 8.38281 0.002862 0.003628 0.021680
8.13345 12.50541 8.72400 -0.025575 -0.026948 0.053862
7.59770 12.57899 10.50197 0.003975 0.023492 0.030976
5.60882 6.71697 11.45405 -0.016663 0.052300 -0.020264
4.65708 8.01805 12.24058 0.005277 -0.017252 -0.010635
4.15910 7.39282 10.63708 0.023747 0.013842 0.023056
25.59822 9.85655 9.70666 0.037176 -0.009822 -0.011380
24.38878 10.71480 8.72790 0.005887 -0.015045 0.010345
24.41547 10.86090 10.55473 -0.006504 0.007234 0.003085
2.51906 11.83241 10.37046 -0.029359 -0.009990 -0.000599
3.80591 12.51920 11.40576 0.002880 0.001194 0.014787
4.02220 12.46019 9.62394 -0.007886 0.012458 0.023813
5.87114 8.57899 10.61407 0.011050 0.047305 0.003179
23.77970 9.03391 9.79591 -0.007214 -0.022074 -0.004578
4.14843 10.61050 10.60219 -0.040266 0.019345 -0.012496
-----------------------------------------------------------------------------------
total drift: -0.015925 -0.014074 -0.005747
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7401520831 eV
energy without entropy= -111.7214558401 energy(sigma->0) = -111.73392000
d Force = 0.4983506E-03[-0.122E-04, 0.101E-02] d Energy = 0.4331947E-03 0.652E-04
d Force = 0.1850015E+01[ 0.186E+01, 0.184E+01] d Ewald = 0.1850017E+01-0.271E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2490166E-05 (-0.2761471E-01)
number of electron 54.0000019 magnetization 1.7422568
augmentation part 2.3909446 magnetization 0.1723897
free energy = -0.111740152431E+03 energy without entropy= -0.111721656249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4479508E-03 (-0.6195628E-03)
number of electron 54.0000019 magnetization 1.7416442
augmentation part 2.3919451 magnetization 0.1908202
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3922
0.3922
free energy = -0.111740600382E+03 energy without entropy= -0.111719718326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1147636E-03 (-0.3640718E-04)
number of electron 54.0000019 magnetization 1.7416332
augmentation part 2.3900759 magnetization 0.1719422
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
0.9391 0.3373
free energy = -0.111740485618E+03 energy without entropy= -0.111722301448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4868566E-04 (-0.1120587E-04)
number of electron 54.0000019 magnetization 1.7423389
augmentation part 2.3898003 magnetization 0.1634359
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7826
1.1982 0.5749 0.5749
free energy = -0.111740534304E+03 energy without entropy= -0.111723173289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2360563E-04 (-0.2642490E-04)
number of electron 54.0000019 magnetization 1.7417025
augmentation part 2.3933967 magnetization 0.2057078
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9498
2.1502 0.8833 0.3829 0.3829
free energy = -0.111740557910E+03 energy without entropy= -0.111718051998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1827285E-03 (-0.1617521E-04)
number of electron 54.0000019 magnetization 1.7416814
augmentation part 2.3908413 magnetization 0.1742778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
2.2467 0.9822 0.8119 0.3849 0.3849
free energy = -0.111740375181E+03 energy without entropy= -0.111721614567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2138530E-03 (-0.2190622E-05)
number of electron 54.0000019 magnetization 1.7416619
augmentation part 2.3907451 magnetization 0.1735027
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0418
2.2636 1.4378 1.1265 0.3846 0.3846 0.6539
free energy = -0.111740589034E+03 energy without entropy= -0.111721920822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1890618E-04 (-0.9740965E-06)
number of electron 54.0000019 magnetization 1.7416373
augmentation part 2.3909063 magnetization 0.1763373
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
2.2692 1.0740 1.0740 0.3845 0.3845 0.7895 0.6603
free energy = -0.111740607940E+03 energy without entropy= -0.111721584973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2400107E-05 (-0.4837216E-06)
number of electron 54.0000019 magnetization 1.7416373
augmentation part 2.3909063 magnetization 0.1763373
free energy = -0.111740610341E+03 energy without entropy= -0.111721676139E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3590 2 -59.1321 3 -59.4056 4 -60.0173 5 -59.2648
6 -60.0939 7 -42.5486 8 -42.5680 9 -42.5501 10 -42.2512
11 -42.3205 12 -42.2281 13 -42.1609 14 -41.4609 15 -41.5019
16 -42.3506 17 -42.3589 18 -42.3441 19 -81.0652 20 -79.6902
21 -81.0951
E-fermi : -4.5600 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 -25.9272 1.00000
2 -25.4688 1.00000
3 -24.4468 1.00000
4 -19.3883 1.00000
5 -17.5349 1.00000
6 -17.1575 1.00000
7 -15.7150 1.00000
8 -14.7437 1.00000
9 -13.3700 1.00000
10 -12.2495 1.00000
11 -11.9434 1.00000
12 -11.4308 1.00000
13 -11.3459 1.00000
14 -11.1661 1.00000
15 -10.9344 1.00000
16 -10.7255 1.00000
17 -10.4054 1.00000
18 -10.3537 1.00000
19 -9.5414 1.00000
20 -9.0538 1.00000
21 -8.1848 1.00000
22 -7.8856 1.00000
23 -7.8111 1.00000
24 -7.3818 1.00000
25 -7.2630 1.00000
26 -6.4498 1.00000
27 -5.3906 1.00000
28 -4.6601 0.87049
29 -2.1205 -0.00000
30 -0.7243 -0.00000
31 -0.5959 -0.00000
32 -0.3396 -0.00000
33 -0.2371 -0.00000
34 -0.1185 -0.00000
35 -0.0857 -0.00000
36 0.1242 -0.00000
37 0.1489 -0.00000
38 0.2038 -0.00000
39 0.2554 -0.00000
40 0.2894 -0.00000
41 0.3192 -0.00000
42 0.3520 -0.00000
43 0.4140 -0.00000
44 0.4497 -0.00000
45 0.4568 -0.00000
46 0.5020 -0.00000
47 0.5339 -0.00000
48 0.5488 -0.00000
49 0.5723 -0.00000
50 0.5924 -0.00000
51 0.6169 -0.00000
52 0.6345 -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 -25.3786 1.00000
3 -23.5531 1.00000
4 -19.3470 1.00000
5 -17.5052 1.00000
6 -17.1370 1.00000
7 -15.3890 1.00000
8 -14.6728 1.00000
9 -13.2675 1.00000
10 -12.2000 1.00000
11 -11.8772 1.00000
12 -11.3791 1.00000
13 -11.3112 1.00000
14 -11.1290 1.00000
15 -10.9193 1.00000
16 -10.3536 1.00000
17 -10.2587 1.00000
18 -10.0759 1.00000
19 -9.1106 1.00000
20 -8.8716 1.00000
21 -8.0021 1.00000
22 -7.7971 1.00000
23 -7.7238 1.00000
24 -7.3386 1.00000
25 -7.1666 1.00000
26 -4.9860 1.00513
27 -4.4579 0.12437
28 -3.1499 -0.00000
29 -2.0540 -0.00000
30 -0.6270 -0.00000
31 -0.4809 -0.00000
32 -0.2749 -0.00000
33 -0.1490 -0.00000
34 -0.0630 -0.00000
35 0.0886 -0.00000
36 0.1753 -0.00000
37 0.2133 -0.00000
38 0.2820 -0.00000
39 0.3145 -0.00000
40 0.3631 -0.00000
41 0.3766 -0.00000
42 0.4074 -0.00000
43 0.4698 -0.00000
44 0.4998 -0.00000
45 0.5093 -0.00000
46 0.5557 -0.00000
47 0.5924 -0.00000
48 0.6004 -0.00000
49 0.6108 -0.00000
50 0.6446 -0.00000
51 0.6634 -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 27.540 -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 4.376 -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 -0.023
-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
9.163 -4.573 -1.640 -1.533 -1.687 0.643 0.489 0.667
-4.573 2.582 1.153 0.947 1.187 -0.409 -0.247 -0.425
-1.640 1.153 5.114 -0.434 -0.456 -1.625 0.140 0.218
-1.533 0.947 -0.434 2.591 -0.529 0.139 -0.583 0.174
-1.687 1.187 -0.456 -0.529 4.945 0.218 0.175 -1.544
0.643 -0.409 -1.625 0.139 0.218 0.543 -0.037 -0.090
0.489 -0.247 0.140 -0.583 0.175 -0.037 0.155 -0.050
0.667 -0.425 0.218 0.174 -1.544 -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 0.258 0.059 -0.002 -0.009 -0.003
0.015 0.065 0.153 0.152 0.055 -0.043 -0.002 -0.004
-0.051 0.258 0.152 0.559 0.141 -0.005 -0.050 -0.004
0.017 0.059 0.055 0.141 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 1069.67202 1777.31028 190.39691 203.48686 -341.60612 -318.69927
Hartree 1715.87708 2179.48731 1044.66844 104.75859 -274.81164 -229.23114
E(xc) -214.40037 -213.33586 -214.32152 0.75840 -0.01050 -0.31113
Local -3351.28508 -4496.52483 -1827.83823 -300.87606 613.79061 541.42937
n-local -86.15454 -84.16505 -95.22458 -1.84714 -3.03718 -1.68160
augment 13.18486 12.10330 16.48353 0.25491 0.61126 0.38114
Kinetic 848.85549 821.13835 881.43656 -6.45091 4.97926 8.01272
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3063993 -3.0423500 -3.4547343 0.0846553 -0.0843039 -0.0999194
in kB -0.4414532 -0.4061987 -0.4612581 0.0113027 -0.0112558 -0.0133407
external PRESSURE = -0.4363033 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.571E+02 -.811E+02 0.998E+02 0.579E+02 0.792E+02 -.668E+00 -.777E+00 0.190E+01 0.360E-03 -.267E-02 0.203E-03
-.445E+02 0.293E+02 0.779E+02 0.430E+02 -.310E+02 -.768E+02 0.158E+01 0.168E+01 -.104E+01 0.959E-03 -.222E-02 -.580E-03
-.126E+03 -.127E+03 0.157E+02 0.126E+03 0.128E+03 -.157E+02 -.738E+00 -.544E+00 -.863E-02 0.140E-02 -.112E-02 -.153E-02
0.677E+02 0.169E+03 -.797E+02 -.718E+02 -.174E+03 0.827E+02 0.413E+01 0.506E+01 -.302E+01 0.528E-03 -.214E-02 -.601E-03
-.509E+02 -.112E+03 0.118E+02 0.520E+02 0.116E+03 -.122E+02 -.112E+01 -.424E+01 0.469E+00 -.137E-03 0.394E-03 -.387E-02
0.113E+03 -.163E+03 0.221E+01 -.116E+03 0.169E+03 -.282E+01 0.302E+01 -.640E+01 0.622E+00 0.952E-04 -.112E-02 0.125E-03
-.128E+02 0.251E+02 0.705E+02 0.128E+02 -.276E+02 -.755E+02 -.101E-01 0.254E+01 0.496E+01 0.186E-03 -.454E-03 0.228E-04
-.457E+02 -.362E+02 0.458E+02 0.488E+02 0.385E+02 -.501E+02 -.307E+01 -.229E+01 0.426E+01 0.128E-03 -.230E-03 -.490E-04
-.241E+02 -.453E+02 -.480E+02 0.244E+02 0.480E+02 0.529E+02 -.276E+00 -.268E+01 -.502E+01 0.210E-03 -.956E-04 -.967E-04
-.278E+02 0.732E+02 -.193E+02 0.308E+02 -.779E+02 0.201E+02 -.302E+01 0.474E+01 -.911E+00 -.103E-03 -.975E-04 -.209E-03
0.277E+02 0.591E+01 -.707E+02 -.296E+02 -.406E+01 0.756E+02 0.191E+01 -.189E+01 -.493E+01 0.124E-03 -.378E-03 -.171E-03
0.579E+02 0.414E+02 0.286E+02 -.623E+02 -.426E+02 -.318E+02 0.444E+01 0.123E+01 0.327E+01 0.298E-03 -.398E-03 -.142E-04
-.596E+02 0.745E+01 0.440E+00 0.645E+02 -.887E+01 -.366E+00 -.488E+01 0.142E+01 -.788E-01 0.221E-03 0.515E-04 -.960E-04
0.592E+01 -.381E+02 0.529E+02 -.659E+01 0.407E+02 -.576E+02 0.665E+00 -.258E+01 0.462E+01 -.200E-03 0.104E-03 -.343E-03
0.471E+01 -.461E+02 -.456E+02 -.526E+01 0.494E+02 0.498E+02 0.534E+00 -.328E+01 -.415E+01 0.138E-03 0.265E-03 -.813E-04
0.775E+02 -.137E+02 0.780E+01 -.832E+02 0.133E+02 -.845E+01 0.564E+01 0.482E+00 0.659E+00 -.408E-04 -.163E-03 0.153E-04
0.538E+01 -.555E+02 -.553E+02 -.441E+01 0.585E+02 0.600E+02 -.973E+00 -.302E+01 -.461E+01 -.448E-04 -.110E-03 -.364E-05
-.228E+01 -.541E+02 0.518E+02 0.437E+01 0.568E+02 -.562E+02 -.208E+01 -.274E+01 0.444E+01 -.422E-04 -.964E-04 -.890E-05
-.155E+03 0.120E+03 0.540E+02 0.181E+03 -.128E+03 -.739E+02 -.257E+02 0.794E+01 0.199E+02 0.822E-03 -.168E-02 0.130E-02
0.129E+03 0.164E+03 -.140E+02 -.152E+03 -.200E+03 0.173E+02 0.227E+02 0.356E+02 -.333E+01 -.165E-03 -.501E-03 -.813E-03
0.140E+03 0.547E+02 -.233E+02 -.157E+03 -.829E+02 0.237E+02 0.168E+02 0.282E+02 -.408E+00 -.288E-03 -.179E-02 -.540E-04
-----------------------------------------------------------------------------------------------
-.189E+02 -.584E+02 -.176E+02 0.853E-13 -.284E-13 -.178E-13 0.189E+02 0.584E+02 0.176E+02 0.445E-02 -.145E-01 -.686E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75249 10.21871 10.71503 -0.013089 0.008222 0.006113
6.81064 10.95808 9.36361 0.031859 0.001803 0.018918
7.54884 12.06410 9.53582 -0.059403 -0.007470 0.039930
5.02474 7.62989 11.27605 0.007467 0.023622 -0.001904
24.52176 10.16795 9.68934 0.006425 -0.005784 0.014491
3.60319 11.93190 10.49652 -0.002795 0.018732 0.011453
6.81006 10.46057 8.38499 -0.002029 -0.013181 -0.019685
8.13416 12.50333 8.72395 0.030771 0.001125 -0.017707
7.59753 12.58026 10.50050 0.003993 -0.007862 -0.026774
5.61095 6.71593 11.45100 -0.009351 0.040702 -0.016349
4.65774 8.01431 12.24197 0.004992 -0.030479 -0.020088
4.16063 7.39268 10.63591 0.014127 0.010163 0.018975
25.59921 9.85697 9.70606 0.005568 -0.002386 -0.004447
24.38890 10.71351 8.72837 -0.002113 0.005586 -0.009112
24.41499 10.86070 10.55506 -0.006792 0.001835 0.000704
2.51589 11.83495 10.36991 0.020208 -0.011727 0.006973
3.80391 12.52048 11.40717 -0.004456 -0.017486 -0.008661
4.01975 12.46393 9.62586 0.004190 0.014330 0.004740
5.87144 8.58186 10.61743 -0.014286 -0.009475 0.014607
23.77997 9.03299 9.79532 0.000699 -0.005859 0.001913
4.14673 10.61300 10.60113 -0.015987 -0.014411 -0.014091
-----------------------------------------------------------------------------------
total drift: -0.014723 -0.011916 -0.010100
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7406103405 eV
energy without entropy= -111.7216761388 energy(sigma->0) = -111.73429894
d Force = 0.4112877E-03[-0.141E-03, 0.963E-03] d Energy = 0.4582574E-03-0.470E-04
d Force = 0.1223769E+01[ 0.123E+01, 0.122E+01] d Ewald = 0.1223772E+01-0.306E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000458 1 .order -0.000411 -0.000963 0.000141
(g-gl).g = 0.198E-02 g.g = 0.200E-02 gl.gl = 0.225E-02
g(Force) = 0.200E-02 g(Stress)= 0.000E+00 ortho =-0.178E-04
gamma = 0.87881
trial = 0.48545
opt step = 0.43512 (harmonic = 0.42361) maximal distance =0.00335048
next E = -111.740618 (d E = -0.00047)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6072902E-05 (-0.2977258E-03)
number of electron 54.0000019 magnetization 1.7415904
augmentation part 2.3908506 magnetization 0.1756513
free energy = -0.111740614013E+03 energy without entropy= -0.111721681453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1140052E-04 (-0.7652925E-05)
number of electron 54.0000019 magnetization 1.7415992
augmentation part 2.3908457 magnetization 0.1747930
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3335
0.3335
free energy = -0.111740625414E+03 energy without entropy= -0.111721804247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 3) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2654322E-05 (-0.4462668E-06)
number of electron 54.0000019 magnetization 1.7415992
augmentation part 2.3908457 magnetization 0.1747930
free energy = -0.111740628068E+03 energy without entropy= -0.111721697917E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3588 2 -59.1320 3 -59.4057 4 -60.0172 5 -59.2649
6 -60.0937 7 -42.5471 8 -42.5645 9 -42.5529 10 -42.2499
11 -42.3210 12 -42.2275 13 -42.1621 14 -41.4612 15 -41.5006
16 -42.3515 17 -42.3596 18 -42.3435 19 -81.0661 20 -79.6909
21 -81.0951
E-fermi : -4.5601 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 -25.9276 1.00000
2 -25.4692 1.00000
3 -24.4478 1.00000
4 -19.3883 1.00000
5 -17.5349 1.00000
6 -17.1575 1.00000
7 -15.7151 1.00000
8 -14.7433 1.00000
9 -13.3700 1.00000
10 -12.2496 1.00000
11 -11.9430 1.00000
12 -11.4309 1.00000
13 -11.3458 1.00000
14 -11.1663 1.00000
15 -10.9343 1.00000
16 -10.7263 1.00000
17 -10.4057 1.00000
18 -10.3534 1.00000
19 -9.5419 1.00000
20 -9.0540 1.00000
21 -8.1846 1.00000
22 -7.8859 1.00000
23 -7.8115 1.00000
24 -7.3817 1.00000
25 -7.2629 1.00000
26 -6.4503 1.00000
27 -5.3909 1.00000
28 -4.6603 0.87054
29 -2.1205 -0.00000
30 -0.7254 -0.00000
31 -0.5958 -0.00000
32 -0.3400 -0.00000
33 -0.2384 -0.00000
34 -0.1191 -0.00000
35 -0.0862 -0.00000
36 0.1223 -0.00000
37 0.1476 -0.00000
38 0.2016 -0.00000
39 0.2542 -0.00000
40 0.2876 -0.00000
41 0.3183 -0.00000
42 0.3487 -0.00000
43 0.4139 -0.00000
44 0.4483 -0.00000
45 0.4561 -0.00000
46 0.5020 -0.00000
47 0.5337 -0.00000
48 0.5482 -0.00000
49 0.5674 -0.00000
50 0.5915 -0.00000
51 0.6156 -0.00000
52 0.6325 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8357 1.00000
2 -25.3789 1.00000
3 -23.5538 1.00000
4 -19.3469 1.00000
5 -17.5051 1.00000
6 -17.1370 1.00000
7 -15.3890 1.00000
8 -14.6724 1.00000
9 -13.2676 1.00000
10 -12.2001 1.00000
11 -11.8768 1.00000
12 -11.3790 1.00000
13 -11.3113 1.00000
14 -11.1292 1.00000
15 -10.9193 1.00000
16 -10.3540 1.00000
17 -10.2585 1.00000
18 -10.0766 1.00000
19 -9.1110 1.00000
20 -8.8718 1.00000
21 -8.0020 1.00000
22 -7.7971 1.00000
23 -7.7243 1.00000
24 -7.3386 1.00000
25 -7.1666 1.00000
26 -4.9862 1.00512
27 -4.4581 0.12434
28 -3.1499 -0.00000
29 -2.0540 -0.00000
30 -0.6251 -0.00000
31 -0.4817 -0.00000
32 -0.2740 -0.00000
33 -0.1491 -0.00000
34 -0.0633 -0.00000
35 0.0890 -0.00000
36 0.1750 -0.00000
37 0.2138 -0.00000
38 0.2824 -0.00000
39 0.3152 -0.00000
40 0.3640 -0.00000
41 0.3786 -0.00000
42 0.4094 -0.00000
43 0.4713 -0.00000
44 0.4983 -0.00000
45 0.5085 -0.00000
46 0.5553 -0.00000
47 0.5940 -0.00000
48 0.6000 -0.00000
49 0.6110 -0.00000
50 0.6462 -0.00000
51 0.6629 -0.00000
52 0.6907 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.006
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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 4.376 -0.000 0.005 8.163
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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
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-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
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total augmentation occupancy for first ion, spin component: 1
9.164 -4.573 -1.638 -1.534 -1.688 0.642 0.489 0.668
-4.573 2.582 1.152 0.948 1.187 -0.409 -0.247 -0.425
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total augmentation occupancy for first ion, spin component: 2
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-0.051 0.259 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 1069.69107 1777.31891 190.49647 203.58745 -341.61492 -318.74886
Hartree 1715.87478 2179.57244 1044.73398 104.79875 -274.79421 -229.28274
E(xc) -214.40101 -213.33638 -214.32157 0.75870 -0.01053 -0.31154
Local -3351.29027 -4496.63301 -1827.99200 -301.00753 613.75750 541.56549
n-local -86.15365 -84.16891 -95.22521 -1.84777 -3.04383 -1.67273
augment 13.18487 12.10457 16.48354 0.25469 0.61424 0.37718
Kinetic 848.86099 821.16226 881.43076 -6.45587 5.01123 7.97942
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2890700 -3.0359830 -3.4498905 0.0884205 -0.0805149 -0.0937748
in kB -0.4391394 -0.4053486 -0.4606114 0.0118054 -0.0107499 -0.0125203
external PRESSURE = -0.4350331 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.571E+02 -.811E+02 0.998E+02 0.578E+02 0.792E+02 -.665E+00 -.784E+00 0.190E+01 0.224E-02 -.794E-03 0.506E-03
-.446E+02 0.293E+02 0.779E+02 0.430E+02 -.310E+02 -.768E+02 0.158E+01 0.169E+01 -.104E+01 0.384E-02 -.313E-02 -.301E-02
-.126E+03 -.127E+03 0.157E+02 0.126E+03 0.128E+03 -.157E+02 -.733E+00 -.546E+00 -.146E-01 0.440E-02 -.298E-02 -.564E-02
0.678E+02 0.169E+03 -.797E+02 -.719E+02 -.174E+03 0.828E+02 0.413E+01 0.505E+01 -.302E+01 0.585E-03 -.565E-02 0.725E-03
-.509E+02 -.112E+03 0.118E+02 0.520E+02 0.116E+03 -.122E+02 -.112E+01 -.424E+01 0.468E+00 -.425E-03 0.687E-03 -.650E-02
0.113E+03 -.163E+03 0.222E+01 -.116E+03 0.169E+03 -.283E+01 0.302E+01 -.640E+01 0.621E+00 -.203E-02 0.290E-02 0.169E-03
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0.277E+02 0.591E+01 -.707E+02 -.296E+02 -.404E+01 0.756E+02 0.191E+01 -.189E+01 -.493E+01 0.145E-03 -.925E-03 0.598E-03
0.579E+02 0.414E+02 0.286E+02 -.623E+02 -.426E+02 -.318E+02 0.444E+01 0.123E+01 0.327E+01 0.220E-03 -.865E-03 -.185E-03
-.596E+02 0.745E+01 0.436E+00 0.645E+02 -.887E+01 -.364E+00 -.488E+01 0.142E+01 -.795E-01 0.447E-03 -.435E-05 -.506E-04
0.592E+01 -.381E+02 0.529E+02 -.659E+01 0.407E+02 -.575E+02 0.665E+00 -.258E+01 0.462E+01 -.419E-03 -.560E-04 -.403E-03
0.471E+01 -.461E+02 -.456E+02 -.525E+01 0.494E+02 0.498E+02 0.534E+00 -.328E+01 -.415E+01 0.258E-03 0.212E-03 -.182E-03
0.776E+02 -.137E+02 0.780E+01 -.832E+02 0.132E+02 -.845E+01 0.565E+01 0.484E+00 0.659E+00 -.506E-03 0.732E-03 0.254E-04
0.538E+01 -.555E+02 -.553E+02 -.441E+01 0.585E+02 0.600E+02 -.973E+00 -.302E+01 -.462E+01 -.632E-03 0.472E-03 0.235E-04
-.228E+01 -.540E+02 0.518E+02 0.437E+01 0.568E+02 -.562E+02 -.208E+01 -.274E+01 0.444E+01 -.723E-03 0.737E-03 0.307E-03
-.155E+03 0.120E+03 0.541E+02 0.181E+03 -.128E+03 -.740E+02 -.257E+02 0.794E+01 0.199E+02 0.523E-02 0.112E-01 0.113E-01
0.129E+03 0.164E+03 -.140E+02 -.152E+03 -.200E+03 0.173E+02 0.227E+02 0.356E+02 -.333E+01 0.110E-02 -.351E-02 -.213E-02
0.140E+03 0.546E+02 -.234E+02 -.157E+03 -.828E+02 0.238E+02 0.168E+02 0.282E+02 -.411E+00 -.588E-02 0.866E-02 -.290E-02
-----------------------------------------------------------------------------------------------
-.190E+02 -.584E+02 -.176E+02 0.284E-13 0.142E-13 -.497E-13 0.189E+02 0.584E+02 0.176E+02 0.943E-02 0.584E-02 -.717E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75262 10.21850 10.71499 -0.013217 0.006990 0.006806
6.81057 10.95815 9.36371 0.031245 0.000507 0.015804
7.54858 12.06426 9.53607 -0.052575 -0.007616 0.026589
5.02470 7.63012 11.27601 0.004687 0.016842 -0.001358
24.52180 10.16795 9.68933 0.003434 -0.001610 0.016899
3.60334 11.93179 10.49651 0.003889 0.013608 0.007490
6.80977 10.46097 8.38476 -0.001600 -0.011691 -0.015859
8.13409 12.50354 8.72396 0.025080 -0.001548 -0.010628
7.59755 12.58013 10.50065 0.003845 -0.004746 -0.021158
5.61073 6.71604 11.45131 -0.010039 0.041893 -0.016867
4.65768 8.01470 12.24183 0.005152 -0.029136 -0.019469
4.16047 7.39269 10.63603 0.015197 0.010660 0.019298
25.59911 9.85692 9.70612 0.008588 -0.003225 -0.006311
24.38889 10.71364 8.72832 -0.000948 0.002846 -0.007776
24.41504 10.86072 10.55503 -0.007082 0.002755 0.000182
2.51622 11.83469 10.36996 0.015328 -0.011671 0.006124
3.80411 12.52035 11.40702 -0.003627 -0.015790 -0.006333
4.02000 12.46354 9.62566 0.003035 0.014035 0.006610
5.87140 8.58156 10.61708 -0.012877 -0.004661 0.013780
23.77994 9.03309 9.79538 -0.000117 -0.007115 0.000167
4.14690 10.61274 10.60124 -0.017401 -0.011330 -0.013989
-----------------------------------------------------------------------------------
total drift: -0.014942 -0.011888 -0.007908
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7406280682 eV
energy without entropy= -111.7216979166 energy(sigma->0) = -111.73431802
d Force = 0.9131763E-05[ 0.368E-05, 0.146E-04] d Energy = 0.1772763E-04-0.860E-05
d Force =-0.1272526E+00[-0.127E+00,-0.127E+00] d Ewald =-0.1272526E+00 0.344E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 1) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1390103E-03 (-0.4183898E-02)
number of electron 54.0000018 magnetization 1.7417166
augmentation part 2.3910418 magnetization 0.1736086
free energy = -0.111740764424E+03 energy without entropy= -0.111722080769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.7919951E-04 (-0.1060759E-03)
number of electron 54.0000018 magnetization 1.7414876
augmentation part 2.3916310 magnetization 0.1833971
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2868
0.2868
free energy = -0.111740843624E+03 energy without entropy= -0.111720888248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2652185E-04 (-0.6921043E-05)
number of electron 54.0000018 magnetization 1.7414603
augmentation part 2.3909606 magnetization 0.1765649
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4201
0.4201 0.4201
free energy = -0.111740817102E+03 energy without entropy= -0.111721840464E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1095920E-05 (-0.3208212E-05)
number of electron 54.0000018 magnetization 1.7414603
augmentation part 2.3909606 magnetization 0.1765649
free energy = -0.111740818198E+03 energy without entropy= -0.111722160335E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1333 3 -59.4046 4 -60.0169 5 -59.2637
6 -60.0942 7 -42.5457 8 -42.5576 9 -42.5516 10 -42.2601
11 -42.3257 12 -42.2327 13 -42.1571 14 -41.4616 15 -41.4989
16 -42.3494 17 -42.3638 18 -42.3456 19 -81.0646 20 -79.6878
21 -81.0955
E-fermi : -4.5597 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 -25.9278 1.00000
2 -25.4700 1.00000
3 -24.4424 1.00000
4 -19.3940 1.00000
5 -17.5376 1.00000
6 -17.1605 1.00000
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22 -7.8851 1.00000
23 -7.8114 1.00000
24 -7.3850 1.00000
25 -7.2635 1.00000
26 -6.4481 1.00000
27 -5.3892 1.00000
28 -4.6603 0.87166
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33 -0.2393 -0.00000
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50 0.5938 -0.00000
51 0.6195 -0.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8360 1.00000
2 -25.3798 1.00000
3 -23.5491 1.00000
4 -19.3526 1.00000
5 -17.5079 1.00000
6 -17.1400 1.00000
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14 -11.1317 1.00000
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18 -10.0730 1.00000
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20 -8.8674 1.00000
21 -8.0023 1.00000
22 -7.7973 1.00000
23 -7.7236 1.00000
24 -7.3417 1.00000
25 -7.1672 1.00000
26 -4.9849 1.00521
27 -4.4572 0.12313
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48 0.5982 -0.00000
49 0.6050 -0.00000
50 0.6432 -0.00000
51 0.6546 -0.00000
52 0.6861 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
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 38.438 -0.003 0.015 -0.003 -0.006 0.027 -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 27.457 -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
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total augmentation occupancy for first ion, spin component: 1
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0.644 -0.410 -1.625 0.139 0.218 0.543 -0.038 -0.090
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0.667 -0.425 0.218 0.173 -1.543 -0.090 -0.050 0.508
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 1069.66619 1777.72264 190.02456 203.50268 -341.36082 -318.44945
Hartree 1715.90434 2179.63458 1044.55589 104.70491 -274.68451 -229.21976
E(xc) -214.40638 -213.34035 -214.32890 0.75847 -0.00893 -0.31281
Local -3351.30287 -4497.02402 -1827.42065 -300.81241 613.34042 541.38268
n-local -86.15102 -84.17676 -95.23245 -1.84443 -3.06195 -1.62721
augment 13.17761 12.09856 16.48102 0.25404 0.62265 0.35821
Kinetic 848.87308 821.14157 881.51665 -6.46807 5.07518 7.81310
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2949037 -2.9996408 -3.4597265 0.0952003 -0.0779650 -0.0552407
in kB -0.4399183 -0.4004964 -0.4619246 0.0127106 -0.0104095 -0.0073754
external PRESSURE = -0.4341131 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.572E+02 -.810E+02 0.997E+02 0.580E+02 0.792E+02 -.674E+00 -.779E+00 0.186E+01 -.528E-02 -.391E-02 -.620E-02
-.445E+02 0.296E+02 0.779E+02 0.429E+02 -.313E+02 -.768E+02 0.155E+01 0.167E+01 -.104E+01 -.958E-02 -.456E-03 -.102E-01
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0.677E+02 0.169E+03 -.796E+02 -.718E+02 -.174E+03 0.826E+02 0.413E+01 0.507E+01 -.302E+01 -.503E-02 0.692E-03 -.216E-02
-.508E+02 -.112E+03 0.117E+02 0.520E+02 0.116E+03 -.121E+02 -.111E+01 -.424E+01 0.452E+00 -.806E-02 -.200E-01 -.165E-01
0.113E+03 -.163E+03 0.218E+01 -.116E+03 0.169E+03 -.278E+01 0.301E+01 -.640E+01 0.614E+00 -.829E-03 -.299E-02 -.552E-02
-.128E+02 0.251E+02 0.705E+02 0.128E+02 -.277E+02 -.754E+02 -.798E-02 0.254E+01 0.495E+01 -.165E-02 0.310E-03 -.262E-02
-.458E+02 -.362E+02 0.458E+02 0.488E+02 0.385E+02 -.500E+02 -.306E+01 -.229E+01 0.425E+01 -.224E-04 0.192E-02 0.318E-03
-.241E+02 -.454E+02 -.479E+02 0.244E+02 0.481E+02 0.529E+02 -.281E+00 -.269E+01 -.502E+01 0.154E-02 0.192E-02 0.207E-03
-.278E+02 0.732E+02 -.192E+02 0.309E+02 -.780E+02 0.201E+02 -.303E+01 0.475E+01 -.908E+00 0.626E-03 -.332E-02 0.111E-02
0.278E+02 0.596E+01 -.707E+02 -.297E+02 -.410E+01 0.756E+02 0.191E+01 -.189E+01 -.494E+01 -.191E-02 0.102E-02 0.137E-02
0.579E+02 0.414E+02 0.286E+02 -.624E+02 -.426E+02 -.319E+02 0.445E+01 0.123E+01 0.328E+01 -.271E-02 -.905E-03 -.131E-02
-.596E+02 0.743E+01 0.463E+00 0.644E+02 -.885E+01 -.396E+00 -.487E+01 0.141E+01 -.762E-01 -.468E-02 -.851E-03 0.299E-03
0.592E+01 -.381E+02 0.529E+02 -.659E+01 0.407E+02 -.575E+02 0.664E+00 -.258E+01 0.462E+01 -.170E-02 -.271E-02 0.157E-02
0.473E+01 -.461E+02 -.456E+02 -.527E+01 0.494E+02 0.498E+02 0.536E+00 -.328E+01 -.415E+01 0.737E-03 -.310E-02 -.346E-02
0.775E+02 -.137E+02 0.781E+01 -.832E+02 0.132E+02 -.846E+01 0.564E+01 0.484E+00 0.659E+00 -.123E-02 -.117E-02 -.709E-03
0.538E+01 -.555E+02 -.554E+02 -.442E+01 0.585E+02 0.600E+02 -.972E+00 -.302E+01 -.462E+01 0.358E-03 0.940E-03 0.919E-03
-.229E+01 -.541E+02 0.518E+02 0.438E+01 0.569E+02 -.562E+02 -.208E+01 -.275E+01 0.444E+01 0.869E-03 -.919E-03 -.218E-02
-.155E+03 0.120E+03 0.538E+02 0.181E+03 -.128E+03 -.736E+02 -.257E+02 0.792E+01 0.199E+02 0.279E-02 -.322E-01 -.439E-01
0.129E+03 0.164E+03 -.139E+02 -.152E+03 -.200E+03 0.173E+02 0.227E+02 0.355E+02 -.331E+01 -.138E-02 0.158E-01 0.906E-04
0.140E+03 0.548E+02 -.231E+02 -.157E+03 -.830E+02 0.235E+02 0.168E+02 0.282E+02 -.383E+00 0.985E-02 -.177E-01 0.706E-02
-----------------------------------------------------------------------------------------------
-.189E+02 -.584E+02 -.174E+02 0.284E-13 -.568E-13 -.142E-13 0.189E+02 0.584E+02 0.175E+02 -.198E-01 -.509E-01 -.848E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75187 10.21937 10.71529 -0.007442 0.006148 0.004770
6.81153 10.95792 9.36374 -0.011172 -0.054154 0.010817
7.54825 12.06353 9.53583 -0.002947 0.045536 0.010192
5.02494 7.62974 11.27610 0.010881 0.036397 -0.011089
24.52175 10.16792 9.68975 0.009478 -0.008946 0.019644
3.60293 11.93248 10.49670 -0.018741 0.011693 0.004441
6.81070 10.45937 8.38516 0.000208 -0.005238 -0.007201
8.13491 12.50278 8.72370 0.014145 -0.010283 0.001248
7.59758 12.58046 10.49965 -0.000656 -0.004514 -0.014361
5.61124 6.71664 11.44987 0.002908 0.019003 -0.011848
4.65802 8.01273 12.24186 -0.001461 -0.022934 -0.003110
4.16135 7.39289 10.63607 0.001172 0.006688 0.009315
25.59965 9.85700 9.70576 -0.004635 -0.001297 -0.008604
24.38891 10.71326 8.72830 0.000446 0.000455 -0.005631
24.41471 10.86071 10.55515 -0.008367 0.005779 0.001324
2.51547 11.83530 10.36991 0.025395 -0.007921 0.007472
3.80334 12.52043 11.40736 -0.001869 -0.012687 0.000940
4.01922 12.46516 9.62647 0.006596 0.014494 0.001047
5.87121 8.58245 10.61856 -0.009969 -0.000982 0.007545
23.78003 9.03261 9.79518 0.005552 -0.003160 -0.001724
4.14591 10.61334 10.60055 -0.009522 -0.014076 -0.015186
-----------------------------------------------------------------------------------
total drift: -0.012357 -0.014640 -0.007488
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7408181977 eV
energy without entropy= -111.7221603346 energy(sigma->0) = -111.73459891
d Force = 0.2189224E-03[ 0.132E-03, 0.306E-03] d Energy = 0.1901296E-03 0.288E-04
d Force = 0.9307205E-01[ 0.938E-01, 0.923E-01] d Ewald = 0.9307197E-01 0.812E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000190 1 .order -0.000219 -0.000306 -0.000132
(g-gl).g = 0.708E-03 g.g = 0.670E-03 gl.gl = 0.200E-02
g(Force) = 0.670E-03 g(Stress)= 0.000E+00 ortho =-0.732E-04
gamma = 0.35397
trial = 0.47539
opt step = 0.83395 (harmonic = 0.83395) maximal distance =0.00283772
next E = -111.740897 (d E = -0.00027)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2727898E-05 (-0.2383951E-02)
number of electron 54.0000017 magnetization 1.7414791
augmentation part 2.3912143 magnetization 0.1756279
free energy = -0.111740814374E+03 energy without entropy= -0.111721875792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3800487E-04 (-0.6622983E-04)
number of electron 54.0000017 magnetization 1.7413480
augmentation part 2.3912731 magnetization 0.1777453
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6478
0.6478
free energy = -0.111740852379E+03 energy without entropy= -0.111721633084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.3569441E-04 (-0.7835298E-05)
number of electron 54.0000017 magnetization 1.7414328
augmentation part 2.3908949 magnetization 0.1735070
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6321
0.8610 0.4033
free energy = -0.111740816684E+03 energy without entropy= -0.111722184926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.8609347E-05 (-0.4790658E-05)
number of electron 54.0000017 magnetization 1.7414328
augmentation part 2.3908949 magnetization 0.1735070
free energy = -0.111740808075E+03 energy without entropy= -0.111721806317E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1318 3 -59.4025 4 -60.0137 5 -59.2653
6 -60.0935 7 -42.5438 8 -42.5522 9 -42.5517 10 -42.2655
11 -42.3292 12 -42.2365 13 -42.1549 14 -41.4692 15 -41.4919
16 -42.3461 17 -42.3648 18 -42.3466 19 -81.0647 20 -79.6910
21 -81.0957
E-fermi : -4.5596 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 -25.9279 1.00000
2 -25.4705 1.00000
3 -24.4429 1.00000
4 -19.3967 1.00000
5 -17.5388 1.00000
6 -17.1618 1.00000
7 -15.7133 1.00000
8 -14.7377 1.00000
9 -13.3723 1.00000
10 -12.2527 1.00000
11 -11.9408 1.00000
12 -11.4333 1.00000
13 -11.3469 1.00000
14 -11.1700 1.00000
15 -10.9379 1.00000
16 -10.7217 1.00000
17 -10.4137 1.00000
18 -10.3521 1.00000
19 -9.5406 1.00000
20 -9.0465 1.00000
21 -8.1849 1.00000
22 -7.8845 1.00000
23 -7.8105 1.00000
24 -7.3867 1.00000
25 -7.2637 1.00000
26 -6.4512 1.00000
27 -5.3913 1.00000
28 -4.6598 0.87045
29 -2.1099 -0.00000
30 -0.7242 -0.00000
31 -0.5966 -0.00000
32 -0.3409 -0.00000
33 -0.2367 -0.00000
34 -0.1178 -0.00000
35 -0.0882 -0.00000
36 0.1233 -0.00000
37 0.1489 -0.00000
38 0.2010 -0.00000
39 0.2556 -0.00000
40 0.2904 -0.00000
41 0.3188 -0.00000
42 0.3494 -0.00000
43 0.4211 -0.00000
44 0.4516 -0.00000
45 0.4646 -0.00000
46 0.5074 -0.00000
47 0.5409 -0.00000
48 0.5499 -0.00000
49 0.5700 -0.00000
50 0.5927 -0.00000
51 0.6197 -0.00000
52 0.6379 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8360 1.00000
2 -25.3802 1.00000
3 -23.5484 1.00000
4 -19.3553 1.00000
5 -17.5092 1.00000
6 -17.1412 1.00000
7 -15.3874 1.00000
8 -14.6668 1.00000
9 -13.2700 1.00000
10 -12.2032 1.00000
11 -11.8744 1.00000
12 -11.3811 1.00000
13 -11.3128 1.00000
14 -11.1330 1.00000
15 -10.9227 1.00000
16 -10.3618 1.00000
17 -10.2573 1.00000
18 -10.0717 1.00000
19 -9.1098 1.00000
20 -8.8636 1.00000
21 -8.0024 1.00000
22 -7.7970 1.00000
23 -7.7224 1.00000
24 -7.3433 1.00000
25 -7.1673 1.00000
26 -4.9869 1.00502
27 -4.4577 0.12453
28 -3.1497 -0.00000
29 -2.0436 -0.00000
30 -0.6256 -0.00000
31 -0.4812 -0.00000
32 -0.2723 -0.00000
33 -0.1489 -0.00000
34 -0.0609 -0.00000
35 0.0892 -0.00000
36 0.1732 -0.00000
37 0.2114 -0.00000
38 0.2840 -0.00000
39 0.3092 -0.00000
40 0.3586 -0.00000
41 0.3774 -0.00000
42 0.4159 -0.00000
43 0.4699 -0.00000
44 0.4894 -0.00000
45 0.5053 -0.00000
46 0.5513 -0.00000
47 0.5902 -0.00000
48 0.6030 -0.00000
49 0.6067 -0.00000
50 0.6459 -0.00000
51 0.6525 -0.00000
52 0.6861 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.006
-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 -0.006 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 -0.006 -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 -0.017 -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
9.154 -4.568 -1.645 -1.528 -1.684 0.645 0.487 0.666
-4.568 2.579 1.157 0.945 1.185 -0.410 -0.246 -0.424
-1.645 1.157 5.109 -0.434 -0.457 -1.624 0.140 0.218
-1.528 0.945 -0.434 2.587 -0.525 0.139 -0.582 0.172
-1.684 1.185 -0.457 -0.525 4.941 0.218 0.173 -1.542
0.645 -0.410 -1.624 0.139 0.218 0.543 -0.038 -0.090
0.487 -0.246 0.140 -0.582 0.173 -0.038 0.155 -0.049
0.666 -0.424 0.218 0.172 -1.542 -0.090 -0.049 0.507
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 0.259 0.059 -0.002 -0.009 -0.003
0.014 0.066 0.153 0.153 0.055 -0.043 -0.002 -0.004
-0.051 0.259 0.153 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 1069.64639 1778.02665 189.66914 203.43819 -341.16849 -318.22325
Hartree 1716.01313 2179.62585 1044.34393 104.63483 -274.56050 -229.21619
E(xc) -214.41094 -213.34301 -214.33375 0.75859 -0.00653 -0.31514
Local -3351.41049 -4497.25158 -1826.83606 -300.63814 612.94425 541.36737
n-local -86.17234 -84.20699 -95.25291 -1.83558 -3.09156 -1.57549
augment 13.18104 12.10168 16.48387 0.25055 0.63574 0.33309
Kinetic 848.93286 821.17002 881.56533 -6.50372 5.18241 7.59798
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2761963 -2.9332412 -3.4163030 0.1047169 -0.0646916 -0.0316342
in kB -0.4374206 -0.3916310 -0.4561269 0.0139813 -0.0086373 -0.0042236
external PRESSURE = -0.4283929 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.573E+02 -.810E+02 0.996E+02 0.580E+02 0.791E+02 -.669E+00 -.767E+00 0.186E+01 -.144E-02 -.169E-02 -.105E-02
-.444E+02 0.298E+02 0.778E+02 0.429E+02 -.315E+02 -.768E+02 0.153E+01 0.166E+01 -.104E+01 -.101E-01 -.296E-02 0.275E-03
-.126E+03 -.128E+03 0.158E+02 0.127E+03 0.128E+03 -.158E+02 -.689E+00 -.514E+00 -.292E-01 0.969E-03 0.672E-02 0.206E-02
0.677E+02 0.169E+03 -.795E+02 -.718E+02 -.174E+03 0.825E+02 0.413E+01 0.508E+01 -.302E+01 -.184E-02 0.611E-02 -.162E-02
-.508E+02 -.112E+03 0.117E+02 0.519E+02 0.116E+03 -.120E+02 -.111E+01 -.425E+01 0.433E+00 0.280E-02 0.252E-02 -.222E-01
0.113E+03 -.163E+03 0.214E+01 -.116E+03 0.169E+03 -.274E+01 0.300E+01 -.640E+01 0.609E+00 0.538E-02 -.679E-02 -.275E-02
-.128E+02 0.252E+02 0.704E+02 0.128E+02 -.277E+02 -.754E+02 -.778E-02 0.254E+01 0.494E+01 -.162E-02 0.669E-03 -.782E-04
-.458E+02 -.362E+02 0.458E+02 0.488E+02 0.385E+02 -.500E+02 -.306E+01 -.228E+01 0.424E+01 -.710E-03 0.870E-03 0.973E-03
-.241E+02 -.454E+02 -.479E+02 0.244E+02 0.481E+02 0.529E+02 -.283E+00 -.270E+01 -.502E+01 0.285E-03 -.133E-03 0.568E-03
-.279E+02 0.733E+02 -.191E+02 0.309E+02 -.780E+02 0.200E+02 -.303E+01 0.475E+01 -.904E+00 0.156E-03 -.112E-02 0.853E-03
0.278E+02 0.600E+01 -.707E+02 -.297E+02 -.414E+01 0.757E+02 0.191E+01 -.188E+01 -.495E+01 -.480E-03 0.199E-02 -.200E-03
0.579E+02 0.414E+02 0.287E+02 -.624E+02 -.426E+02 -.319E+02 0.445E+01 0.123E+01 0.328E+01 -.935E-03 0.212E-03 -.370E-03
-.595E+02 0.742E+01 0.480E+00 0.644E+02 -.883E+01 -.420E+00 -.487E+01 0.141E+01 -.743E-01 -.238E-03 0.634E-03 0.361E-03
0.592E+01 -.381E+02 0.529E+02 -.658E+01 0.407E+02 -.575E+02 0.663E+00 -.258E+01 0.461E+01 -.137E-02 0.777E-03 -.165E-02
0.474E+01 -.461E+02 -.456E+02 -.529E+01 0.494E+02 0.498E+02 0.537E+00 -.328E+01 -.416E+01 0.197E-02 0.480E-03 -.165E-02
0.775E+02 -.137E+02 0.781E+01 -.831E+02 0.133E+02 -.846E+01 0.563E+01 0.485E+00 0.659E+00 0.264E-03 -.153E-02 -.323E-03
0.539E+01 -.555E+02 -.554E+02 -.442E+01 0.585E+02 0.600E+02 -.971E+00 -.302E+01 -.462E+01 0.160E-02 -.319E-03 0.631E-03
-.230E+01 -.541E+02 0.517E+02 0.439E+01 0.569E+02 -.562E+02 -.208E+01 -.275E+01 0.444E+01 0.177E-02 -.179E-02 -.125E-02
-.155E+03 0.120E+03 0.535E+02 0.181E+03 -.128E+03 -.733E+02 -.257E+02 0.789E+01 0.198E+02 0.184E-02 -.174E-01 -.293E-01
0.129E+03 0.164E+03 -.139E+02 -.152E+03 -.200E+03 0.172E+02 0.227E+02 0.355E+02 -.329E+01 -.281E-02 0.957E-02 -.282E-03
0.140E+03 0.549E+02 -.229E+02 -.157E+03 -.831E+02 0.232E+02 0.169E+02 0.282E+02 -.356E+00 0.229E-01 -.176E-01 0.130E-01
-----------------------------------------------------------------------------------------------
-.189E+02 -.584E+02 -.174E+02 0.568E-13 -.711E-13 -.142E-13 0.189E+02 0.584E+02 0.175E+02 0.184E-01 -.208E-01 -.440E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75130 10.22003 10.71551 -0.006261 0.005864 -0.001744
6.81225 10.95774 9.36376 -0.044622 -0.096084 0.007249
7.54799 12.06298 9.53565 0.036571 0.090101 -0.000858
5.02512 7.62945 11.27617 0.014621 0.051575 -0.017526
24.52171 10.16790 9.69006 0.017206 -0.019598 0.029496
3.60262 11.93300 10.49684 -0.036034 0.009719 0.001821
6.81141 10.45816 8.38546 0.000966 -0.001612 -0.001430
8.13553 12.50221 8.72350 0.005889 -0.016812 0.010267
7.59760 12.58071 10.49890 -0.003789 -0.004263 -0.009454
5.61162 6.71710 11.44878 0.014045 -0.000430 -0.007668
4.65829 8.01125 12.24189 -0.006900 -0.018043 0.010452
4.16201 7.39304 10.63610 -0.010765 0.003374 0.000653
25.60006 9.85705 9.70550 -0.016988 0.001151 -0.013446
24.38892 10.71298 8.72829 0.001874 -0.004602 -0.003427
24.41446 10.86071 10.55524 -0.010812 0.009223 -0.000523
2.51490 11.83577 10.36988 0.033078 -0.005654 0.008500
3.80275 12.52049 11.40762 -0.000472 -0.010496 0.007002
4.01864 12.46638 9.62709 0.009652 0.014481 -0.003295
5.87107 8.58311 10.61968 -0.008825 0.002642 0.006006
23.78009 9.03224 9.79503 0.011574 0.007210 -0.007232
4.14517 10.61380 10.60003 -0.000009 -0.017747 -0.014841
-----------------------------------------------------------------------------------
total drift: -0.011348 -0.011365 -0.008666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7408080750 eV
energy without entropy= -111.7218063174 energy(sigma->0) = -111.73447416
d Force = 0.4747638E-04[-0.435E-05, 0.993E-04] d Energy =-0.1012270E-04 0.576E-04
d Force = 0.7121400E-01[ 0.716E-01, 0.708E-01] d Ewald = 0.7121396E-01 0.365E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 1) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1750767E-04 (-0.9452390E-03)
number of electron 54.0000017 magnetization 1.7404169
augmentation part 2.3924928 magnetization 0.1897100
free energy = -0.111740799177E+03 energy without entropy= -0.111720053301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1881953E-03 (-0.1010708E-03)
number of electron 54.0000017 magnetization 1.7409932
augmentation part 2.3886293 magnetization 0.1497732
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2804
0.2804
free energy = -0.111740610981E+03 energy without entropy= -0.111725597057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8669143E-04 (-0.3904802E-04)
number of electron 54.0000017 magnetization 1.7412345
augmentation part 2.3899759 magnetization 0.1608551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3136
0.3136 0.3136
free energy = -0.111740697673E+03 energy without entropy= -0.111723561400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1005914E-03 (-0.9170264E-05)
number of electron 54.0000017 magnetization 1.7412223
augmentation part 2.3912181 magnetization 0.1754943
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3329
0.3726 0.3726 0.2536
free energy = -0.111740798264E+03 energy without entropy= -0.111721860630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1059070E-03 (-0.5483268E-06)
number of electron 54.0000017 magnetization 1.7412283
augmentation part 2.3911758 magnetization 0.1751669
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3472
0.4386 0.3616 0.3616 0.2269
free energy = -0.111740904171E+03 energy without entropy= -0.111722014400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9639949E-05 (-0.5541474E-07)
number of electron 54.0000017 magnetization 1.7412283
augmentation part 2.3911758 magnetization 0.1751669
free energy = -0.111740894531E+03 energy without entropy= -0.111721967954E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3606 2 -59.1315 3 -59.4024 4 -60.0134 5 -59.2643
6 -60.0930 7 -42.5446 8 -42.5528 9 -42.5554 10 -42.2663
11 -42.3315 12 -42.2381 13 -42.1543 14 -41.4764 15 -41.4820
16 -42.3468 17 -42.3650 18 -42.3460 19 -81.0652 20 -79.6893
21 -81.0952
E-fermi : -4.5600 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 -25.9284 1.00000
2 -25.4713 1.00000
3 -24.4409 1.00000
4 -19.3942 1.00000
5 -17.5399 1.00000
6 -17.1627 1.00000
7 -15.7118 1.00000
8 -14.7396 1.00000
9 -13.3731 1.00000
10 -12.2540 1.00000
11 -11.9406 1.00000
12 -11.4333 1.00000
13 -11.3472 1.00000
14 -11.1708 1.00000
15 -10.9387 1.00000
16 -10.7202 1.00000
17 -10.4132 1.00000
18 -10.3505 1.00000
19 -9.5390 1.00000
20 -9.0479 1.00000
21 -8.1856 1.00000
22 -7.8840 1.00000
23 -7.8108 1.00000
24 -7.3856 1.00000
25 -7.2638 1.00000
26 -6.4492 1.00000
27 -5.3898 1.00000
28 -4.6601 0.87038
29 -2.1117 -0.00000
30 -0.7234 -0.00000
31 -0.5960 -0.00000
32 -0.3393 -0.00000
33 -0.2355 -0.00000
34 -0.1180 -0.00000
35 -0.0876 -0.00000
36 0.1279 -0.00000
37 0.1532 -0.00000
38 0.2032 -0.00000
39 0.2622 -0.00000
40 0.2960 -0.00000
41 0.3233 -0.00000
42 0.3548 -0.00000
43 0.4169 -0.00000
44 0.4591 -0.00000
45 0.4653 -0.00000
46 0.5116 -0.00000
47 0.5487 -0.00000
48 0.5544 -0.00000
49 0.5744 -0.00000
50 0.5989 -0.00000
51 0.6263 -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 -25.8366 1.00000
2 -25.3810 1.00000
3 -23.5473 1.00000
4 -19.3529 1.00000
5 -17.5103 1.00000
6 -17.1422 1.00000
7 -15.3862 1.00000
8 -14.6686 1.00000
9 -13.2709 1.00000
10 -12.2045 1.00000
11 -11.8742 1.00000
12 -11.3810 1.00000
13 -11.3133 1.00000
14 -11.1339 1.00000
15 -10.9236 1.00000
16 -10.3614 1.00000
17 -10.2558 1.00000
18 -10.0709 1.00000
19 -9.1085 1.00000
20 -8.8651 1.00000
21 -8.0030 1.00000
22 -7.7965 1.00000
23 -7.7226 1.00000
24 -7.3423 1.00000
25 -7.1676 1.00000
26 -4.9855 1.00519
27 -4.4580 0.12443
28 -3.1510 -0.00000
29 -2.0455 -0.00000
30 -0.6230 -0.00000
31 -0.4813 -0.00000
32 -0.2692 -0.00000
33 -0.1484 -0.00000
34 -0.0621 -0.00000
35 0.0900 -0.00000
36 0.1712 -0.00000
37 0.2138 -0.00000
38 0.2816 -0.00000
39 0.3075 -0.00000
40 0.3574 -0.00000
41 0.3798 -0.00000
42 0.4176 -0.00000
43 0.4687 -0.00000
44 0.4873 -0.00000
45 0.5063 -0.00000
46 0.5516 -0.00000
47 0.5878 -0.00000
48 0.6002 -0.00000
49 0.6059 -0.00000
50 0.6431 -0.00000
51 0.6500 -0.00000
52 0.6833 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 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 -0.006
-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 -0.006 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 -0.006 -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 -0.017 -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
9.152 -4.567 -1.647 -1.528 -1.683 0.645 0.487 0.666
-4.567 2.579 1.158 0.944 1.184 -0.411 -0.246 -0.424
-1.647 1.158 5.108 -0.434 -0.457 -1.623 0.140 0.218
-1.528 0.944 -0.434 2.587 -0.525 0.140 -0.582 0.172
-1.683 1.184 -0.457 -0.525 4.941 0.218 0.173 -1.542
0.645 -0.411 -1.623 0.140 0.218 0.542 -0.038 -0.090
0.487 -0.246 0.140 -0.582 0.173 -0.038 0.155 -0.049
0.666 -0.424 0.218 0.172 -1.542 -0.090 -0.049 0.507
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 0.153 0.153 0.055 -0.043 -0.002 -0.004
-0.051 0.258 0.153 0.558 0.140 -0.005 -0.050 -0.004
0.017 0.059 0.055 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 1069.68050 1778.08816 189.52063 203.36397 -341.06783 -318.15991
Hartree 1716.04340 2179.61376 1044.24646 104.58340 -274.59375 -229.10135
E(xc) -214.41274 -213.34379 -214.33612 0.75850 -0.00446 -0.31794
Local -3351.48275 -4497.27936 -1826.60740 -300.52180 612.95676 541.11433
n-local -86.17251 -84.20930 -95.25731 -1.83785 -3.08174 -1.58861
augment 13.18055 12.10067 16.48428 0.25049 0.63418 0.33280
Kinetic 848.93075 821.15153 881.58575 -6.50453 5.15056 7.62924
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2886644 -2.9341846 -3.4195558 0.0921923 -0.0062710 -0.0914509
in kB -0.4390853 -0.3917570 -0.4565612 0.0123090 -0.0008373 -0.0122100
external PRESSURE = -0.4291345 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.573E+02 -.810E+02 0.995E+02 0.581E+02 0.791E+02 -.669E+00 -.767E+00 0.186E+01 -.172E-02 -.663E-03 -.764E-03
-.445E+02 0.298E+02 0.778E+02 0.430E+02 -.315E+02 -.768E+02 0.153E+01 0.167E+01 -.104E+01 -.124E-02 0.633E-02 -.411E-03
-.126E+03 -.128E+03 0.159E+02 0.126E+03 0.128E+03 -.158E+02 -.687E+00 -.523E+00 -.321E-01 -.431E-02 -.328E-02 -.247E-03
0.677E+02 0.169E+03 -.795E+02 -.718E+02 -.174E+03 0.825E+02 0.413E+01 0.508E+01 -.302E+01 -.647E-03 0.215E-02 -.149E-02
-.508E+02 -.112E+03 0.116E+02 0.519E+02 0.116E+03 -.120E+02 -.111E+01 -.425E+01 0.407E+00 0.675E-03 0.419E-02 0.130E-01
0.113E+03 -.163E+03 0.211E+01 -.116E+03 0.169E+03 -.272E+01 0.300E+01 -.640E+01 0.605E+00 0.534E-02 -.493E-02 -.162E-02
-.128E+02 0.252E+02 0.704E+02 0.128E+02 -.277E+02 -.753E+02 -.881E-02 0.254E+01 0.494E+01 -.610E-03 0.103E-02 -.126E-03
-.458E+02 -.362E+02 0.458E+02 0.489E+02 0.384E+02 -.500E+02 -.306E+01 -.228E+01 0.424E+01 -.420E-03 0.269E-03 0.873E-04
-.241E+02 -.454E+02 -.479E+02 0.244E+02 0.481E+02 0.529E+02 -.284E+00 -.270E+01 -.503E+01 -.368E-04 -.219E-03 0.586E-03
-.279E+02 0.733E+02 -.191E+02 0.310E+02 -.781E+02 0.200E+02 -.304E+01 0.476E+01 -.902E+00 0.211E-03 -.962E-03 0.450E-03
0.278E+02 0.604E+01 -.707E+02 -.297E+02 -.418E+01 0.757E+02 0.192E+01 -.188E+01 -.495E+01 -.427E-03 0.113E-02 0.282E-03
0.579E+02 0.414E+02 0.287E+02 -.624E+02 -.426E+02 -.320E+02 0.445E+01 0.123E+01 0.328E+01 -.733E-03 -.116E-03 -.516E-03
-.595E+02 0.741E+01 0.503E+00 0.644E+02 -.882E+01 -.443E+00 -.487E+01 0.141E+01 -.704E-01 -.575E-03 0.413E-03 -.810E-04
0.592E+01 -.381E+02 0.529E+02 -.658E+01 0.406E+02 -.575E+02 0.663E+00 -.257E+01 0.461E+01 0.894E-03 0.310E-03 0.120E-02
0.476E+01 -.461E+02 -.456E+02 -.531E+01 0.494E+02 0.498E+02 0.539E+00 -.328E+01 -.415E+01 -.687E-03 -.137E-03 0.923E-04
0.775E+02 -.137E+02 0.781E+01 -.831E+02 0.132E+02 -.847E+01 0.564E+01 0.485E+00 0.660E+00 -.165E-03 -.932E-03 -.241E-03
0.539E+01 -.554E+02 -.554E+02 -.442E+01 0.585E+02 0.601E+02 -.972E+00 -.302E+01 -.463E+01 0.106E-02 -.159E-03 0.321E-03
-.231E+01 -.542E+02 0.517E+02 0.440E+01 0.569E+02 -.561E+02 -.208E+01 -.275E+01 0.444E+01 0.105E-02 -.115E-02 -.532E-03
-.155E+03 0.120E+03 0.534E+02 0.181E+03 -.128E+03 -.732E+02 -.258E+02 0.787E+01 0.198E+02 0.415E-02 -.949E-02 -.206E-01
0.129E+03 0.164E+03 -.139E+02 -.152E+03 -.200E+03 0.171E+02 0.227E+02 0.355E+02 -.327E+01 -.106E-02 0.780E-02 0.385E-02
0.140E+03 0.549E+02 -.228E+02 -.157E+03 -.831E+02 0.231E+02 0.169E+02 0.282E+02 -.334E+00 0.110E-01 -.728E-02 0.904E-02
-----------------------------------------------------------------------------------------------
-.189E+02 -.584E+02 -.175E+02 0.000E+00 -.284E-13 0.107E-13 0.189E+02 0.584E+02 0.174E+02 0.118E-01 -.569E-02 0.229E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.75093 10.22046 10.71564 -0.005761 0.004201 -0.003044
6.81248 10.95720 9.36381 -0.039149 -0.079705 0.011455
7.54801 12.06306 9.53554 0.030470 0.070701 -0.010923
5.02529 7.62951 11.27613 0.014649 0.050028 -0.018150
24.52177 10.16780 9.69038 0.016446 -0.020136 0.005695
3.60227 11.93335 10.49694 -0.033164 0.007067 -0.001130
6.81184 10.45743 8.38563 0.001289 -0.002281 -0.001297
8.13593 12.50179 8.72343 0.005051 -0.016291 0.010111
7.59760 12.58084 10.49841 -0.004760 0.000292 -0.001224
5.61191 6.71737 11.44810 0.017711 -0.007117 -0.006150
4.65841 8.01028 12.24196 -0.009327 -0.014063 0.017340
4.16236 7.39314 10.63612 -0.015769 0.002796 -0.003356
25.60023 9.85709 9.70528 -0.018782 0.001830 -0.009505
24.38894 10.71278 8.72827 0.002080 -0.006743 0.004977
24.41426 10.86074 10.55529 -0.009486 0.010647 0.004985
2.51471 11.83602 10.36989 0.029174 -0.004936 0.008093
3.80240 12.52048 11.40781 -0.000094 -0.009127 0.010714
4.01833 12.46718 9.62745 0.009641 0.013186 -0.003432
5.87094 8.58353 10.62038 -0.005977 0.008463 0.004124
23.78019 9.03206 9.79491 0.013106 0.008062 -0.004334
4.14472 10.61399 10.59965 0.002653 -0.016876 -0.014949
-----------------------------------------------------------------------------------
total drift: -0.010474 -0.011747 -0.010833
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7408945313 eV
energy without entropy= -111.7219679539 energy(sigma->0) = -111.73458567
d Force = 0.1251352E-03[ 0.110E-03, 0.140E-03] d Energy = 0.8645632E-04 0.387E-04
d Force = 0.5288315E-01[ 0.531E-01, 0.527E-01] d Ewald = 0.5288313E-01 0.187E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000086 1 .order -0.000125 -0.000140 -0.000110
(g-gl).g = 0.154E-02 g.g = 0.153E-02 gl.gl = 0.670E-03
g(Force) = 0.153E-02 g(Stress)= 0.000E+00 ortho =-0.121E-04
gamma = 2.29842
trial = 0.09377
opt step = 0.37507 (harmonic = 0.42974) maximal distance =0.00319540
next E = -111.741130 (d E = -0.00032)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9786476E-04 (-0.8532808E-02)
number of electron 54.0000015 magnetization 1.7415157
augmentation part 2.3910769 magnetization 0.1706446
free energy = -0.111741002036E+03 energy without entropy= -0.111722738605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1191985E-03 (-0.1895421E-03)
number of electron 54.0000015 magnetization 1.7411561
augmentation part 2.3923062 magnetization 0.1859143
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3544
0.3544
free energy = -0.111741121235E+03 energy without entropy= -0.111720762015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3110989E-05 (-0.1577954E-04)
number of electron 54.0000015 magnetization 1.7409999
augmentation part 2.3912945 magnetization 0.1766296
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7151
1.0221 0.4081
free energy = -0.111741118124E+03 energy without entropy= -0.111722179551E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2353013E-04 (-0.5413866E-05)
number of electron 54.0000015 magnetization 1.7414459
augmentation part 2.3903836 magnetization 0.1632226
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7445
1.2569 0.4882 0.4882
free energy = -0.111741141654E+03 energy without entropy= -0.111723771687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3140312E-04 (-0.8154816E-05)
number of electron 54.0000015 magnetization 1.7411988
augmentation part 2.3924170 magnetization 0.1873131
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9594
2.2112 0.8557 0.3853 0.3853
free energy = -0.111741110251E+03 energy without entropy= -0.111720737992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1952383E-04 (-0.3531799E-05)
number of electron 54.0000015 magnetization 1.7411579
augmentation part 2.3914705 magnetization 0.1764371
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9810
2.3382 1.0080 0.7774 0.3907 0.3907
free energy = -0.111741129774E+03 energy without entropy= -0.111722101062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3851583E-04 (-0.5242297E-06)
number of electron 54.0000015 magnetization 1.7411575
augmentation part 2.3913058 magnetization 0.1744551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0014
2.3623 1.1106 1.1106 0.3897 0.3897 0.6452
free energy = -0.111741168290E+03 energy without entropy= -0.111722385137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 8) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9686274E-05 (-0.3242360E-06)
number of electron 54.0000015 magnetization 1.7411575
augmentation part 2.3913058 magnetization 0.1744551
free energy = -0.111741177977E+03 energy without entropy= -0.111722283103E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1333 3 -59.4026 4 -60.0080 5 -59.2665
6 -60.0914 7 -42.5445 8 -42.5524 9 -42.5643 10 -42.2678
11 -42.3351 12 -42.2404 13 -42.1535 14 -41.4649 15 -41.4914
16 -42.3491 17 -42.3673 18 -42.3455 19 -81.0665 20 -79.6897
21 -81.0959
E-fermi : -4.5606 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 -25.9297 1.00000
2 -25.4734 1.00000
3 -24.4412 1.00000
4 -19.3889 1.00000
5 -17.5421 1.00000
6 -17.1644 1.00000
7 -15.7112 1.00000
8 -14.7424 1.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.3830 1.00000
3 -23.5470 1.00000
4 -19.3475 1.00000
5 -17.5125 1.00000
6 -17.1438 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
19.734 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 -0.006
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-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 27.457 -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
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total augmentation occupancy for first ion, spin component: 1
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0.664 -0.423 0.219 0.172 -1.542 -0.090 -0.049 0.507
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
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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 1069.78120 1778.27074 189.07588 203.14055 -340.76427 -317.96813
Hartree 1716.15539 2179.64417 1043.94697 104.41810 -274.52813 -228.90685
E(xc) -214.41743 -213.34683 -214.34198 0.75893 -0.00427 -0.31737
Local -3351.69679 -4497.45984 -1825.86820 -300.14895 612.63570 540.75458
n-local -86.18543 -84.22698 -95.27859 -1.83848 -3.07671 -1.58012
augment 13.18198 12.10000 16.48847 0.25037 0.62998 0.33178
Kinetic 848.95459 821.11897 881.67692 -6.51925 5.09016 7.61435
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2823316 -2.9556136 -3.3563806 0.0612809 -0.0175400 -0.0717595
in kB -0.4382398 -0.3946181 -0.4481264 0.0081819 -0.0023418 -0.0095810
external PRESSURE = -0.4269948 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.575E+02 -.810E+02 0.993E+02 0.583E+02 0.792E+02 -.669E+00 -.762E+00 0.186E+01 0.766E-03 -.649E-03 0.263E-03
-.448E+02 0.298E+02 0.777E+02 0.432E+02 -.316E+02 -.767E+02 0.153E+01 0.170E+01 -.103E+01 0.694E-03 -.141E-02 0.373E-03
-.125E+03 -.128E+03 0.160E+02 0.126E+03 0.128E+03 -.160E+02 -.682E+00 -.553E+00 -.428E-01 0.857E-03 -.447E-04 0.276E-03
0.677E+02 0.169E+03 -.794E+02 -.719E+02 -.174E+03 0.823E+02 0.413E+01 0.508E+01 -.301E+01 0.756E-03 -.651E-03 -.268E-03
-.508E+02 -.112E+03 0.113E+02 0.520E+02 0.116E+03 -.118E+02 -.111E+01 -.425E+01 0.378E+00 -.116E-03 0.581E-04 -.128E-02
0.112E+03 -.163E+03 0.203E+01 -.115E+03 0.169E+03 -.264E+01 0.301E+01 -.640E+01 0.593E+00 -.398E-03 0.416E-03 0.696E-03
-.129E+02 0.252E+02 0.704E+02 0.129E+02 -.278E+02 -.753E+02 -.115E-01 0.255E+01 0.494E+01 0.165E-03 -.291E-03 0.711E-04
-.458E+02 -.361E+02 0.458E+02 0.489E+02 0.383E+02 -.500E+02 -.307E+01 -.227E+01 0.424E+01 0.107E-03 -.692E-04 0.107E-03
-.241E+02 -.455E+02 -.479E+02 0.244E+02 0.482E+02 0.530E+02 -.285E+00 -.271E+01 -.504E+01 0.913E-04 -.567E-04 -.223E-04
-.280E+02 0.734E+02 -.190E+02 0.311E+02 -.782E+02 0.199E+02 -.305E+01 0.476E+01 -.893E+00 0.486E-04 0.794E-04 -.136E-03
0.278E+02 0.617E+01 -.708E+02 -.297E+02 -.430E+01 0.758E+02 0.192E+01 -.187E+01 -.497E+01 0.156E-03 -.694E-04 -.740E-04
0.579E+02 0.414E+02 0.287E+02 -.624E+02 -.427E+02 -.320E+02 0.446E+01 0.123E+01 0.329E+01 0.248E-03 -.113E-03 -.188E-04
-.595E+02 0.739E+01 0.567E+00 0.644E+02 -.879E+01 -.510E+00 -.487E+01 0.141E+01 -.615E-01 0.110E-03 0.153E-04 0.205E-04
0.592E+01 -.380E+02 0.529E+02 -.658E+01 0.406E+02 -.575E+02 0.662E+00 -.256E+01 0.460E+01 -.122E-03 0.758E-04 -.196E-03
0.480E+01 -.462E+02 -.456E+02 -.535E+01 0.495E+02 0.498E+02 0.543E+00 -.329E+01 -.416E+01 0.536E-04 0.103E-03 0.292E-04
0.776E+02 -.137E+02 0.782E+01 -.832E+02 0.132E+02 -.848E+01 0.564E+01 0.488E+00 0.662E+00 0.802E-04 0.110E-03 0.135E-03
0.538E+01 -.554E+02 -.555E+02 -.441E+01 0.584E+02 0.601E+02 -.973E+00 -.302E+01 -.463E+01 -.782E-04 0.211E-04 -.354E-04
-.234E+01 -.542E+02 0.516E+02 0.443E+01 0.570E+02 -.561E+02 -.208E+01 -.276E+01 0.443E+01 -.640E-04 0.963E-04 0.145E-03
-.155E+03 0.119E+03 0.529E+02 0.181E+03 -.127E+03 -.727E+02 -.258E+02 0.780E+01 0.197E+02 0.613E-03 0.147E-03 0.192E-02
0.129E+03 0.164E+03 -.137E+02 -.152E+03 -.200E+03 0.169E+02 0.227E+02 0.356E+02 -.322E+01 -.122E-03 -.489E-03 -.188E-03
0.140E+03 0.550E+02 -.224E+02 -.157E+03 -.832E+02 0.226E+02 0.169E+02 0.282E+02 -.269E+00 -.671E-03 0.224E-03 -.362E-03
-----------------------------------------------------------------------------------------------
-.189E+02 -.584E+02 -.174E+02 -.284E-13 -.284E-13 -.462E-13 0.189E+02 0.584E+02 0.174E+02 0.318E-02 -.250E-02 0.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74982 10.22172 10.71602 -0.002836 0.000585 -0.005602
6.81319 10.95557 9.36395 -0.015603 -0.020013 0.023768
7.54805 12.06329 9.53520 0.004842 0.000954 -0.043879
5.02581 7.62968 11.27601 0.014633 0.043796 -0.020295
24.52193 10.16751 9.69134 0.016063 -0.016995 -0.031892
3.60122 11.93442 10.49722 -0.022397 -0.001530 -0.010198
6.81313 10.45523 8.38614 0.002816 -0.003173 -0.001580
8.13713 12.50053 8.72321 0.003720 -0.014431 0.007210
7.59759 12.58124 10.49692 -0.007994 0.014167 0.024719
5.61279 6.71819 11.44603 0.028630 -0.027098 -0.001810
4.65879 8.00736 12.24215 -0.016760 -0.002109 0.038353
4.16341 7.39345 10.63618 -0.031077 0.000753 -0.016016
25.60074 9.85720 9.70461 -0.025497 0.003129 -0.003886
24.38899 10.71220 8.72820 0.004189 -0.010873 0.023265
24.41366 10.86086 10.55545 -0.008026 0.008741 0.011576
2.51414 11.83678 10.36994 0.016148 -0.002787 0.006365
3.80133 12.52045 11.40837 0.001337 -0.005206 0.021351
4.01740 12.46958 9.62851 0.009495 0.008977 -0.003547
5.87056 8.58477 10.62247 0.003134 0.024366 -0.005919
23.78047 9.03150 9.79454 0.015219 0.010221 0.003343
4.14337 10.61457 10.59851 0.009965 -0.011474 -0.015326
-----------------------------------------------------------------------------------
total drift: -0.009802 -0.013221 -0.009739
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7411779765 eV
energy without entropy= -111.7222831032 energy(sigma->0) = -111.73487969
d Force = 0.1940166E-03[ 0.586E-04, 0.329E-03] d Energy = 0.2834452E-03-0.894E-04
d Force = 0.1614280E+00[ 0.164E+00, 0.159E+00] d Ewald = 0.1614275E+00 0.505E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1066483E-04 (-0.3996197E-03)
number of electron 54.0000014 magnetization 1.7411750
augmentation part 2.3913856 magnetization 0.1747940
free energy = -0.111741178955E+03 energy without entropy= -0.111722362190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1099932E-04 (-0.1101507E-04)
number of electron 54.0000014 magnetization 1.7411334
augmentation part 2.3915277 magnetization 0.1770104
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2169
0.2169
free energy = -0.111741189954E+03 energy without entropy= -0.111722078321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3761376E-05 (-0.6157642E-06)
number of electron 54.0000014 magnetization 1.7411334
augmentation part 2.3915277 magnetization 0.1770104
free energy = -0.111741186193E+03 energy without entropy= -0.111722247151E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3605 2 -59.1331 3 -59.4024 4 -60.0082 5 -59.2662
6 -60.0918 7 -42.5452 8 -42.5527 9 -42.5659 10 -42.2691
11 -42.3361 12 -42.2411 13 -42.1532 14 -41.4636 15 -41.4912
16 -42.3508 17 -42.3688 18 -42.3454 19 -81.0663 20 -79.6897
21 -81.0953
E-fermi : -4.5609 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 -25.9298 1.00000
2 -25.4737 1.00000
3 -24.4409 1.00000
4 -19.3873 1.00000
5 -17.5429 1.00000
6 -17.1651 1.00000
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18 -10.3492 1.00000
19 -9.5395 1.00000
20 -9.0514 1.00000
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22 -7.8811 1.00000
23 -7.8115 1.00000
24 -7.3815 1.00000
25 -7.2639 1.00000
26 -6.4506 1.00000
27 -5.3900 1.00000
28 -4.6609 0.87015
29 -2.1169 -0.00000
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48 0.5576 -0.00000
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50 0.6004 -0.00000
51 0.6248 -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 -25.8381 1.00000
2 -25.3833 1.00000
3 -23.5469 1.00000
4 -19.3460 1.00000
5 -17.5133 1.00000
6 -17.1445 1.00000
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9 -13.2733 1.00000
10 -12.2081 1.00000
11 -11.8723 1.00000
12 -11.3800 1.00000
13 -11.3146 1.00000
14 -11.1359 1.00000
15 -10.9255 1.00000
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19 -9.1088 1.00000
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23 -7.7229 1.00000
24 -7.3384 1.00000
25 -7.1678 1.00000
26 -4.9856 1.00526
27 -4.4589 0.12459
28 -3.1517 -0.00000
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48 0.5911 -0.00000
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50 0.6417 -0.00000
51 0.6511 -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
19.734 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 -0.006
-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 27.457 -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
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-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 15.168 -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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-1.652 1.161 5.104 -0.437 -0.457 -1.622 0.142 0.219
-1.527 0.943 -0.437 2.587 -0.523 0.141 -0.582 0.171
-1.677 1.180 -0.457 -0.523 4.941 0.218 0.172 -1.542
0.647 -0.411 -1.622 0.141 0.218 0.542 -0.038 -0.090
0.487 -0.246 0.142 -0.582 0.172 -0.038 0.155 -0.049
0.664 -0.423 0.219 0.171 -1.542 -0.090 -0.049 0.507
total augmentation occupancy for first ion, spin component: 2
0.563 -0.357 0.015 -0.051 0.017 -0.012 -0.018 -0.010
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0.015 0.066 0.154 0.154 0.055 -0.043 -0.002 -0.004
-0.051 0.258 0.154 0.558 0.140 -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 1069.80266 1778.30987 188.97981 203.09206 -340.69828 -317.92630
Hartree 1716.18186 2179.63900 1043.86099 104.37934 -274.48114 -228.89908
E(xc) -214.41807 -213.34716 -214.34309 0.75893 -0.00376 -0.31777
Local -3351.74632 -4497.49575 -1825.67940 -300.05774 612.49382 540.77071
n-local -86.19002 -84.23395 -95.28311 -1.83723 -3.08615 -1.56274
augment 13.18211 12.10058 16.48852 0.24938 0.63343 0.32433
Kinetic 848.95990 821.11968 881.68660 -6.52931 5.11843 7.54878
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2837399 -2.9635843 -3.3455194 0.0554232 -0.0236560 -0.0620782
in kB -0.4384278 -0.3956823 -0.4466763 0.0073998 -0.0031584 -0.0082884
external PRESSURE = -0.4269288 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.576E+02 -.810E+02 0.993E+02 0.583E+02 0.792E+02 -.670E+00 -.759E+00 0.187E+01 -.817E-03 0.836E-03 0.404E-03
-.448E+02 0.298E+02 0.777E+02 0.433E+02 -.316E+02 -.767E+02 0.153E+01 0.171E+01 -.103E+01 -.243E-02 0.485E-02 0.178E-02
-.125E+03 -.128E+03 0.160E+02 0.126E+03 0.128E+03 -.160E+02 -.681E+00 -.559E+00 -.459E-01 -.439E-02 -.306E-02 0.797E-03
0.677E+02 0.169E+03 -.793E+02 -.719E+02 -.174E+03 0.823E+02 0.413E+01 0.509E+01 -.301E+01 0.104E-03 0.384E-02 -.140E-02
-.508E+02 -.112E+03 0.113E+02 0.520E+02 0.116E+03 -.117E+02 -.111E+01 -.425E+01 0.371E+00 0.196E-02 0.460E-02 -.922E-02
0.112E+03 -.163E+03 0.202E+01 -.115E+03 0.169E+03 -.262E+01 0.301E+01 -.640E+01 0.590E+00 0.595E-02 -.490E-02 -.764E-03
-.129E+02 0.253E+02 0.704E+02 0.129E+02 -.278E+02 -.753E+02 -.120E-01 0.255E+01 0.494E+01 -.622E-03 0.973E-03 0.408E-03
-.458E+02 -.361E+02 0.458E+02 0.489E+02 0.383E+02 -.500E+02 -.307E+01 -.227E+01 0.424E+01 -.631E-03 0.496E-05 0.433E-03
-.241E+02 -.455E+02 -.479E+02 0.244E+02 0.482E+02 0.530E+02 -.286E+00 -.271E+01 -.504E+01 -.328E-03 -.591E-03 0.355E-03
-.280E+02 0.734E+02 -.190E+02 0.311E+02 -.782E+02 0.199E+02 -.305E+01 0.476E+01 -.891E+00 0.378E-03 -.621E-03 0.343E-03
0.278E+02 0.619E+01 -.708E+02 -.297E+02 -.433E+01 0.758E+02 0.192E+01 -.187E+01 -.497E+01 -.200E-03 0.140E-02 0.263E-03
0.579E+02 0.414E+02 0.287E+02 -.624E+02 -.427E+02 -.320E+02 0.446E+01 0.123E+01 0.329E+01 -.543E-03 0.224E-03 -.507E-03
-.595E+02 0.738E+01 0.579E+00 0.644E+02 -.879E+01 -.525E+00 -.487E+01 0.141E+01 -.600E-01 0.476E-03 0.495E-03 -.950E-05
0.592E+01 -.380E+02 0.529E+02 -.658E+01 0.406E+02 -.575E+02 0.661E+00 -.256E+01 0.460E+01 -.351E-03 0.588E-03 -.678E-03
0.481E+01 -.462E+02 -.456E+02 -.536E+01 0.495E+02 0.498E+02 0.544E+00 -.329E+01 -.416E+01 0.749E-03 0.698E-03 -.463E-03
0.776E+02 -.137E+02 0.783E+01 -.832E+02 0.132E+02 -.848E+01 0.564E+01 0.489E+00 0.663E+00 0.242E-03 -.806E-03 -.120E-03
0.538E+01 -.554E+02 -.555E+02 -.440E+01 0.584E+02 0.601E+02 -.973E+00 -.302E+01 -.463E+01 0.121E-02 -.434E-03 0.245E-03
-.234E+01 -.542E+02 0.516E+02 0.443E+01 0.570E+02 -.561E+02 -.208E+01 -.276E+01 0.443E+01 0.109E-02 -.114E-02 -.195E-03
-.155E+03 0.119E+03 0.528E+02 0.181E+03 -.127E+03 -.726E+02 -.258E+02 0.778E+01 0.197E+02 0.398E-02 -.340E-02 -.165E-01
0.129E+03 0.164E+03 -.137E+02 -.152E+03 -.200E+03 0.169E+02 0.227E+02 0.356E+02 -.321E+01 -.307E-02 0.472E-02 0.770E-03
0.140E+03 0.550E+02 -.223E+02 -.157E+03 -.832E+02 0.225E+02 0.169E+02 0.282E+02 -.257E+00 0.138E-01 -.506E-02 0.930E-02
-----------------------------------------------------------------------------------------------
-.189E+02 -.584E+02 -.174E+02 0.000E+00 0.128E-12 0.107E-13 0.189E+02 0.584E+02 0.174E+02 0.166E-01 0.322E-02 -.148E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74958 10.22200 10.71610 -0.002379 -0.001668 -0.007046
6.81334 10.95522 9.36398 -0.010484 -0.008608 0.026599
7.54806 12.06334 9.53513 0.000039 -0.012599 -0.050942
5.02592 7.62972 11.27598 0.014929 0.042238 -0.021057
24.52197 10.16744 9.69155 0.015052 -0.016856 -0.032026
3.60100 11.93465 10.49728 -0.020646 -0.002727 -0.011636
6.81340 10.45476 8.38626 0.003072 -0.003672 -0.001796
8.13738 12.50026 8.72317 0.003465 -0.013936 0.006657
7.59759 12.58132 10.49660 -0.008618 0.017252 0.030234
5.61298 6.71836 11.44558 0.030276 -0.030350 -0.001062
4.65887 8.00673 12.24219 -0.018098 0.000145 0.042090
4.16364 7.39352 10.63619 -0.033686 0.000431 -0.018172
25.60085 9.85722 9.70447 -0.026789 0.003231 -0.004794
24.38900 10.71208 8.72818 0.005168 -0.012782 0.025781
24.41354 10.86089 10.55549 -0.008416 0.009518 0.011897
2.51402 11.83694 10.36995 0.013546 -0.002129 0.006097
3.80110 12.52045 11.40849 0.001342 -0.004383 0.023259
4.01719 12.47010 9.62874 0.009291 0.008276 -0.003641
5.87048 8.58504 10.62293 0.005584 0.027881 -0.007551
23.78053 9.03138 9.79446 0.016766 0.011220 0.002580
4.14308 10.61470 10.59827 0.010587 -0.010481 -0.015471
-----------------------------------------------------------------------------------
total drift: -0.008557 -0.013832 -0.009350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7411861930 eV
energy without entropy= -111.7222471511 energy(sigma->0) = -111.73487318
d Force = 0.8461524E-05[ 0.424E-05, 0.127E-04] d Energy = 0.8216500E-05 0.245E-06
d Force = 0.3547591E-01[ 0.356E-01, 0.354E-01] d Ewald = 0.3547591E-01 0.512E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1117870E-03 (-0.7052557E-03)
number of electron 54.0000014 magnetization 1.7409648
augmentation part 2.3915039 magnetization 0.1771590
free energy = -0.111741301741E+03 energy without entropy= -0.111722213363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8960948E-05 (-0.2010196E-04)
number of electron 54.0000014 magnetization 1.7410604
augmentation part 2.3909973 magnetization 0.1705088
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2316
0.2316
free energy = -0.111741310702E+03 energy without entropy= -0.111723106764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.5468422E-05 (-0.1539890E-05)
number of electron 54.0000014 magnetization 1.7410604
augmentation part 2.3909973 magnetization 0.1705088
free energy = -0.111741305234E+03 energy without entropy= -0.111722698443E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3611 2 -59.1333 3 -59.4027 4 -60.0066 5 -59.2663
6 -60.0922 7 -42.5434 8 -42.5573 9 -42.5603 10 -42.2638
11 -42.3329 12 -42.2381 13 -42.1559 14 -41.4665 15 -41.4854
16 -42.3556 17 -42.3676 18 -42.3449 19 -81.0695 20 -79.6892
21 -81.0958
E-fermi : -4.5607 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 -25.9317 1.00000
2 -25.4755 1.00000
3 -24.4422 1.00000
4 -19.3862 1.00000
5 -17.5430 1.00000
6 -17.1646 1.00000
7 -15.7104 1.00000
8 -14.7432 1.00000
9 -13.3755 1.00000
10 -12.2592 1.00000
11 -11.9389 1.00000
12 -11.4325 1.00000
13 -11.3484 1.00000
14 -11.1717 1.00000
15 -10.9401 1.00000
16 -10.7213 1.00000
17 -10.4096 1.00000
18 -10.3485 1.00000
19 -9.5395 1.00000
20 -9.0525 1.00000
21 -8.1866 1.00000
22 -7.8808 1.00000
23 -7.8128 1.00000
24 -7.3811 1.00000
25 -7.2647 1.00000
26 -6.4506 1.00000
27 -5.3890 1.00000
28 -4.6613 0.87166
29 -2.1180 -0.00000
30 -0.7242 -0.00000
31 -0.5936 -0.00000
32 -0.3394 -0.00000
33 -0.2379 -0.00000
34 -0.1201 -0.00000
35 -0.0844 -0.00000
36 0.1318 -0.00000
37 0.1576 -0.00000
38 0.2042 -0.00000
39 0.2627 -0.00000
40 0.2952 -0.00000
41 0.3339 -0.00000
42 0.3564 -0.00000
43 0.4170 -0.00000
44 0.4588 -0.00000
45 0.4637 -0.00000
46 0.5116 -0.00000
47 0.5549 -0.00000
48 0.5565 -0.00000
49 0.5756 -0.00000
50 0.6004 -0.00000
51 0.6250 -0.00000
52 0.6447 -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 -25.3851 1.00000
3 -23.5482 1.00000
4 -19.3449 1.00000
5 -17.5134 1.00000
6 -17.1440 1.00000
7 -15.3848 1.00000
8 -14.6723 1.00000
9 -13.2734 1.00000
10 -12.2097 1.00000
11 -11.8724 1.00000
12 -11.3796 1.00000
13 -11.3149 1.00000
14 -11.1349 1.00000
15 -10.9250 1.00000
16 -10.3579 1.00000
17 -10.2535 1.00000
18 -10.0722 1.00000
19 -9.1088 1.00000
20 -8.8697 1.00000
21 -8.0030 1.00000
22 -7.7938 1.00000
23 -7.7243 1.00000
24 -7.3382 1.00000
25 -7.1686 1.00000
26 -4.9849 1.00531
27 -4.4582 0.12304
28 -3.1519 -0.00000
29 -2.0521 -0.00000
30 -0.6234 -0.00000
31 -0.4789 -0.00000
32 -0.2710 -0.00000
33 -0.1469 -0.00000
34 -0.0621 -0.00000
35 0.0928 -0.00000
36 0.1661 -0.00000
37 0.2109 -0.00000
38 0.2845 -0.00000
39 0.3084 -0.00000
40 0.3524 -0.00000
41 0.3808 -0.00000
42 0.4109 -0.00000
43 0.4687 -0.00000
44 0.4838 -0.00000
45 0.5063 -0.00000
46 0.5457 -0.00000
47 0.5834 -0.00000
48 0.5945 -0.00000
49 0.6071 -0.00000
50 0.6428 -0.00000
51 0.6499 -0.00000
52 0.6833 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.734 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 -0.006
-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 27.457 -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
9.154 -4.568 -1.655 -1.528 -1.677 0.648 0.487 0.663
-4.568 2.580 1.163 0.945 1.180 -0.412 -0.246 -0.423
-1.655 1.163 5.107 -0.437 -0.458 -1.623 0.142 0.219
-1.528 0.945 -0.437 2.589 -0.523 0.141 -0.582 0.171
-1.677 1.180 -0.458 -0.523 4.943 0.218 0.172 -1.543
0.648 -0.412 -1.623 0.141 0.218 0.542 -0.038 -0.090
0.487 -0.246 0.142 -0.582 0.172 -0.038 0.155 -0.049
0.663 -0.423 0.219 0.171 -1.543 -0.090 -0.049 0.507
total augmentation occupancy for first ion, spin component: 2
0.563 -0.357 0.014 -0.052 0.016 -0.012 -0.018 -0.010
-0.357 0.293 0.067 0.259 0.059 -0.002 -0.009 -0.003
0.014 0.067 0.154 0.154 0.056 -0.043 -0.002 -0.004
-0.052 0.259 0.154 0.559 0.140 -0.005 -0.050 -0.004
0.016 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 1070.01053 1778.32524 188.80696 203.08665 -340.83158 -317.99349
Hartree 1716.23244 2179.69079 1043.87203 104.31586 -274.48189 -228.91545
E(xc) -214.41771 -213.34686 -214.34363 0.75906 -0.00355 -0.31882
Local -3351.96493 -4497.57421 -1825.57977 -299.98380 612.55413 540.88985
n-local -86.16949 -84.21815 -95.26633 -1.84261 -3.09180 -1.54407
augment 13.17890 12.09996 16.48894 0.25057 0.63757 0.31759
Kinetic 848.91080 821.09682 881.70219 -6.52354 5.16952 7.50813
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2753293 -2.9822613 -3.3754589 0.0621984 -0.0476086 -0.0562640
in kB -0.4373049 -0.3981760 -0.4506736 0.0083044 -0.0063565 -0.0075121
external PRESSURE = -0.4287182 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.577E+02 -.810E+02 0.993E+02 0.584E+02 0.792E+02 -.677E+00 -.759E+00 0.185E+01 -.336E-02 -.213E-03 -.375E-02
-.449E+02 0.298E+02 0.777E+02 0.434E+02 -.316E+02 -.766E+02 0.153E+01 0.172E+01 -.105E+01 0.225E-02 0.113E-01 -.976E-02
-.125E+03 -.128E+03 0.161E+02 0.126E+03 0.128E+03 -.161E+02 -.681E+00 -.561E+00 -.315E-01 -.371E-03 0.450E-02 0.183E-02
0.678E+02 0.169E+03 -.793E+02 -.719E+02 -.174E+03 0.823E+02 0.413E+01 0.508E+01 -.300E+01 -.680E-02 -.871E-02 0.273E-02
-.508E+02 -.112E+03 0.113E+02 0.520E+02 0.116E+03 -.117E+02 -.112E+01 -.424E+01 0.373E+00 -.121E-01 -.154E-01 -.736E-02
0.112E+03 -.163E+03 0.200E+01 -.115E+03 0.169E+03 -.259E+01 0.302E+01 -.640E+01 0.591E+00 0.191E-02 0.243E-02 -.293E-02
-.129E+02 0.253E+02 0.704E+02 0.129E+02 -.278E+02 -.753E+02 -.133E-01 0.255E+01 0.494E+01 -.365E-03 0.134E-02 -.218E-02
-.459E+02 -.361E+02 0.458E+02 0.490E+02 0.383E+02 -.500E+02 -.308E+01 -.227E+01 0.424E+01 0.298E-03 0.154E-02 -.269E-03
-.241E+02 -.455E+02 -.479E+02 0.244E+02 0.482E+02 0.529E+02 -.285E+00 -.271E+01 -.503E+01 0.105E-02 0.598E-03 -.571E-03
-.280E+02 0.734E+02 -.189E+02 0.311E+02 -.782E+02 0.198E+02 -.304E+01 0.476E+01 -.889E+00 -.167E-02 -.485E-03 0.686E-03
0.278E+02 0.625E+01 -.708E+02 -.297E+02 -.439E+01 0.758E+02 0.192E+01 -.186E+01 -.497E+01 -.737E-03 -.104E-02 -.964E-03
0.579E+02 0.414E+02 0.287E+02 -.624E+02 -.427E+02 -.320E+02 0.446E+01 0.123E+01 0.328E+01 -.142E-03 -.111E-02 0.886E-03
-.595E+02 0.738E+01 0.585E+00 0.644E+02 -.878E+01 -.531E+00 -.487E+01 0.141E+01 -.595E-01 -.300E-02 -.119E-02 0.495E-03
0.593E+01 -.380E+02 0.529E+02 -.658E+01 0.406E+02 -.575E+02 0.663E+00 -.256E+01 0.460E+01 -.188E-02 -.194E-02 0.103E-02
0.482E+01 -.461E+02 -.456E+02 -.538E+01 0.494E+02 0.498E+02 0.546E+00 -.329E+01 -.415E+01 -.461E-04 -.307E-02 -.292E-02
0.776E+02 -.137E+02 0.782E+01 -.832E+02 0.132E+02 -.848E+01 0.565E+01 0.490E+00 0.663E+00 -.183E-02 -.315E-03 -.537E-03
0.537E+01 -.554E+02 -.555E+02 -.440E+01 0.584E+02 0.601E+02 -.974E+00 -.301E+01 -.463E+01 0.589E-04 0.103E-02 -.965E-05
-.236E+01 -.542E+02 0.516E+02 0.445E+01 0.570E+02 -.560E+02 -.208E+01 -.276E+01 0.443E+01 0.300E-03 -.335E-03 -.101E-02
-.155E+03 0.119E+03 0.527E+02 0.181E+03 -.127E+03 -.725E+02 -.258E+02 0.777E+01 0.197E+02 -.174E-03 -.402E-01 -.270E-01
0.129E+03 0.164E+03 -.137E+02 -.152E+03 -.200E+03 0.169E+02 0.227E+02 0.356E+02 -.321E+01 -.885E-02 0.427E-02 0.185E-03
0.140E+03 0.549E+02 -.222E+02 -.157E+03 -.832E+02 0.224E+02 0.169E+02 0.282E+02 -.246E+00 -.481E-02 -.207E-02 0.974E-02
-----------------------------------------------------------------------------------------------
-.188E+02 -.583E+02 -.174E+02 0.000E+00 -.711E-13 -.142E-13 0.188E+02 0.584E+02 0.174E+02 -.403E-01 -.490E-01 -.417E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74930 10.22228 10.71613 0.000341 0.003667 -0.001287
6.81342 10.95478 9.36422 -0.002787 0.000773 0.016641
7.54807 12.06329 9.53465 -0.009300 -0.019952 -0.026623
5.02616 7.63009 11.27579 0.010344 0.023736 -0.013231
24.52212 10.16724 9.69152 0.008481 -0.001944 -0.016939
3.60059 11.93487 10.49725 -0.005029 -0.002508 -0.007218
6.81372 10.45422 8.38636 0.002654 -0.002877 0.003097
8.13769 12.49986 8.72317 0.007488 -0.010922 -0.002445
7.59752 12.58155 10.49650 -0.009497 0.012036 0.017874
5.61342 6.71831 11.44510 0.025057 -0.021181 -0.003383
4.65882 8.00606 12.24256 -0.015147 0.001421 0.036648
4.16362 7.39359 10.63606 -0.028860 0.003272 -0.016585
25.60075 9.85727 9.70428 -0.019118 0.000310 -0.005433
24.38905 10.71184 8.72837 0.005485 -0.011317 0.019205
24.41333 10.86099 10.55561 -0.006042 0.004851 0.004682
2.51399 11.83710 10.37001 0.002995 -0.002876 0.004152
3.80087 12.52041 11.40880 0.000045 -0.007023 0.019380
4.01705 12.47071 9.62896 0.007321 0.006342 -0.002079
5.87043 8.58554 10.62335 0.005803 0.027141 -0.009799
23.78072 9.03134 9.79440 0.013155 0.001687 0.001291
4.14285 10.61475 10.59788 0.006608 -0.004634 -0.017949
-----------------------------------------------------------------------------------
total drift: -0.009470 -0.014969 -0.006612
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7413052339 eV
energy without entropy= -111.7226984427 energy(sigma->0) = -111.73510297
d Force = 0.1366186E-03[ 0.114E-03, 0.160E-03] d Energy = 0.1190409E-03 0.176E-04
d Force =-0.5039840E-01[-0.503E-01,-0.505E-01] d Ewald =-0.5039839E-01-0.900E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000119 1 .order -0.000137 -0.000160 -0.000114
(g-gl).g = 0.611E-03 g.g = 0.957E-03 gl.gl = 0.153E-02
g(Force) = 0.957E-03 g(Stress)= 0.000E+00 ortho = 0.697E-04
gamma = 0.40061
trial = 0.16220
opt step = 0.56116 (harmonic = 0.56116) maximal distance =0.00213932
next E = -111.741462 (d E = -0.00028)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6264047E-04 (-0.4249097E-02)
number of electron 54.0000012 magnetization 1.7407693
augmentation part 2.3917163 magnetization 0.1790517
free energy = -0.111741373343E+03 energy without entropy= -0.111722085800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1468391E-04 (-0.9618083E-04)
number of electron 54.0000012 magnetization 1.7410129
augmentation part 2.3907960 magnetization 0.1675093
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3401
0.3401
free energy = -0.111741388027E+03 energy without entropy= -0.111723702841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1338092E-04 (-0.8093157E-05)
number of electron 54.0000012 magnetization 1.7411706
augmentation part 2.3913952 magnetization 0.1732018
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7690
1.1012 0.4367
free energy = -0.111741401408E+03 energy without entropy= -0.111722772975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1517042E-04 (-0.6001276E-05)
number of electron 54.0000012 magnetization 1.7407283
augmentation part 2.3924071 magnetization 0.1856275
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8171
1.4190 0.5162 0.5162
free energy = -0.111741416578E+03 energy without entropy= -0.111721322664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4340011E-04 (-0.7657009E-05)
number of electron 54.0000012 magnetization 1.7409543
augmentation part 2.3904429 magnetization 0.1626066
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0568
2.5438 0.9065 0.3885 0.3885
free energy = -0.111741373178E+03 energy without entropy= -0.111724158668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1246639E-04 (-0.4084309E-05)
number of electron 54.0000012 magnetization 1.7409712
augmentation part 2.3914492 magnetization 0.1738001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8994
1.9513 1.0336 0.7308 0.3906 0.3906
free energy = -0.111741360712E+03 energy without entropy= -0.111722705996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 7) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5858902E-04 (-0.4619062E-05)
number of electron 54.0000012 magnetization 1.7409599
augmentation part 2.3916350 magnetization 0.1762343
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
1.8276 0.8280 0.6796 0.6796 0.3883 0.3883
free energy = -0.111741419301E+03 energy without entropy= -0.111722475740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4546634E-05 (-0.3583744E-06)
number of electron 54.0000012 magnetization 1.7409599
augmentation part 2.3916350 magnetization 0.1762343
free energy = -0.111741423847E+03 energy without entropy= -0.111722579978E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1338 3 -59.4043 4 -60.0104 5 -59.2651
6 -60.0927 7 -42.5390 8 -42.5648 9 -42.5510 10 -42.2533
11 -42.3272 12 -42.2328 13 -42.1611 14 -41.4787 15 -41.4682
16 -42.3638 17 -42.3647 18 -42.3448 19 -81.0736 20 -79.6904
21 -81.0958
E-fermi : -4.5612 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 -25.9352 1.00000
2 -25.4789 1.00000
3 -24.4467 1.00000
4 -19.3836 1.00000
5 -17.5436 1.00000
6 -17.1640 1.00000
7 -15.7103 1.00000
8 -14.7429 1.00000
9 -13.3757 1.00000
10 -12.2627 1.00000
11 -11.9388 1.00000
12 -11.4314 1.00000
13 -11.3498 1.00000
14 -11.1706 1.00000
15 -10.9396 1.00000
16 -10.7252 1.00000
17 -10.4049 1.00000
18 -10.3476 1.00000
19 -9.5409 1.00000
20 -9.0544 1.00000
21 -8.1869 1.00000
22 -7.8802 1.00000
23 -7.8152 1.00000
24 -7.3801 1.00000
25 -7.2659 1.00000
26 -6.4513 1.00000
27 -5.3884 1.00000
28 -4.6612 0.87025
29 -2.1203 -0.00000
30 -0.7234 -0.00000
31 -0.5908 -0.00000
32 -0.3398 -0.00000
33 -0.2316 -0.00000
34 -0.1145 -0.00000
35 -0.0781 -0.00000
36 0.1292 -0.00000
37 0.1565 -0.00000
38 0.2070 -0.00000
39 0.2620 -0.00000
40 0.2946 -0.00000
41 0.3274 -0.00000
42 0.3589 -0.00000
43 0.4202 -0.00000
44 0.4606 -0.00000
45 0.4706 -0.00000
46 0.5139 -0.00000
47 0.5547 -0.00000
48 0.5562 -0.00000
49 0.5761 -0.00000
50 0.5986 -0.00000
51 0.6257 -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 -25.8438 1.00000
2 -25.3883 1.00000
3 -23.5528 1.00000
4 -19.3422 1.00000
5 -17.5140 1.00000
6 -17.1435 1.00000
7 -15.3843 1.00000
8 -14.6720 1.00000
9 -13.2738 1.00000
10 -12.2132 1.00000
11 -11.8723 1.00000
12 -11.3791 1.00000
13 -11.3156 1.00000
14 -11.1337 1.00000
15 -10.9244 1.00000
16 -10.3528 1.00000
17 -10.2524 1.00000
18 -10.0760 1.00000
19 -9.1101 1.00000
20 -8.8720 1.00000
21 -8.0033 1.00000
22 -7.7934 1.00000
23 -7.7268 1.00000
24 -7.3373 1.00000
25 -7.1700 1.00000
26 -4.9844 1.00540
27 -4.4591 0.12435
28 -3.1511 -0.00000
29 -2.0545 -0.00000
30 -0.6255 -0.00000
31 -0.4770 -0.00000
32 -0.2726 -0.00000
33 -0.1471 -0.00000
34 -0.0630 -0.00000
35 0.0935 -0.00000
36 0.1719 -0.00000
37 0.2135 -0.00000
38 0.2867 -0.00000
39 0.3110 -0.00000
40 0.3593 -0.00000
41 0.3814 -0.00000
42 0.4126 -0.00000
43 0.4639 -0.00000
44 0.4842 -0.00000
45 0.5081 -0.00000
46 0.5526 -0.00000
47 0.5901 -0.00000
48 0.5982 -0.00000
49 0.6120 -0.00000
50 0.6452 -0.00000
51 0.6533 -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
19.734 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 -0.006
-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 -0.017 -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 -0.004 -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
-0.017 -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 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.166 -4.575 -1.663 -1.530 -1.674 0.651 0.488 0.663
-4.575 2.583 1.168 0.945 1.178 -0.414 -0.247 -0.422
-1.663 1.168 5.114 -0.439 -0.458 -1.626 0.143 0.219
-1.530 0.945 -0.439 2.590 -0.523 0.142 -0.583 0.171
-1.674 1.178 -0.458 -0.523 4.948 0.219 0.172 -1.545
0.651 -0.414 -1.626 0.142 0.219 0.543 -0.038 -0.090
0.488 -0.247 0.143 -0.583 0.172 -0.038 0.155 -0.049
0.663 -0.422 0.219 0.171 -1.545 -0.090 -0.049 0.508
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.014 -0.051 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 0.154 0.056 -0.043 -0.002 -0.004
-0.051 0.258 0.154 0.558 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 1070.52139 1778.36233 188.38205 203.07300 -341.15923 -318.15746
Hartree 1716.51267 2179.61644 1043.70755 104.18750 -274.53214 -228.88778
E(xc) -214.41497 -213.34385 -214.34165 0.75976 -0.00202 -0.32212
Local -3352.70455 -4497.53885 -1825.03485 -299.79291 612.83825 541.02016
n-local -86.17538 -84.21473 -95.26990 -1.84578 -3.09505 -1.53253
augment 13.18372 12.10454 16.49371 0.24833 0.64311 0.30769
Kinetic 848.89989 821.08804 881.70877 -6.55279 5.22683 7.47277
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2330916 -2.9819321 -3.4101846 0.0771060 -0.0802390 -0.0992633
in kB -0.4316655 -0.3981320 -0.4553100 0.0102948 -0.0107131 -0.0132531
external PRESSURE = -0.4283692 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.579E+02 -.811E+02 0.991E+02 0.586E+02 0.792E+02 -.666E+00 -.734E+00 0.188E+01 0.451E-03 -.550E-03 0.501E-03
-.451E+02 0.299E+02 0.776E+02 0.435E+02 -.316E+02 -.765E+02 0.154E+01 0.174E+01 -.106E+01 0.213E-03 -.194E-02 0.105E-02
-.125E+03 -.128E+03 0.162E+02 0.126E+03 0.128E+03 -.162E+02 -.684E+00 -.569E+00 0.672E-02 0.647E-03 -.784E-03 -.516E-03
0.678E+02 0.169E+03 -.793E+02 -.719E+02 -.174E+03 0.823E+02 0.413E+01 0.507E+01 -.299E+01 0.808E-03 0.101E-02 -.478E-03
-.509E+02 -.112E+03 0.112E+02 0.520E+02 0.117E+03 -.115E+02 -.113E+01 -.423E+01 0.371E+00 0.190E-02 0.240E-02 0.541E-02
0.112E+03 -.163E+03 0.194E+01 -.115E+03 0.169E+03 -.253E+01 0.304E+01 -.640E+01 0.594E+00 -.505E-03 -.773E-03 0.437E-03
-.129E+02 0.253E+02 0.703E+02 0.129E+02 -.278E+02 -.752E+02 -.170E-01 0.254E+01 0.494E+01 0.113E-03 -.204E-03 0.197E-03
-.459E+02 -.360E+02 0.458E+02 0.491E+02 0.383E+02 -.500E+02 -.309E+01 -.227E+01 0.425E+01 0.762E-04 -.840E-04 0.665E-05
-.241E+02 -.455E+02 -.478E+02 0.243E+02 0.482E+02 0.528E+02 -.283E+00 -.270E+01 -.502E+01 0.514E-04 -.151E-03 0.508E-04
-.280E+02 0.733E+02 -.189E+02 0.310E+02 -.781E+02 0.197E+02 -.303E+01 0.475E+01 -.882E+00 0.239E-03 -.235E-04 -.535E-04
0.278E+02 0.637E+01 -.708E+02 -.297E+02 -.453E+01 0.758E+02 0.192E+01 -.184E+01 -.496E+01 0.993E-04 0.463E-03 0.707E-04
0.579E+02 0.414E+02 0.287E+02 -.624E+02 -.427E+02 -.320E+02 0.445E+01 0.124E+01 0.328E+01 0.299E-05 0.831E-04 -.235E-03
-.596E+02 0.736E+01 0.602E+00 0.645E+02 -.877E+01 -.548E+00 -.488E+01 0.141E+01 -.574E-01 0.356E-03 0.922E-04 -.146E-03
0.594E+01 -.381E+02 0.529E+02 -.660E+01 0.406E+02 -.575E+02 0.664E+00 -.257E+01 0.461E+01 0.492E-03 0.350E-03 -.664E-04
0.486E+01 -.461E+02 -.456E+02 -.541E+01 0.494E+02 0.497E+02 0.550E+00 -.328E+01 -.414E+01 -.190E-03 0.218E-03 0.362E-03
0.776E+02 -.137E+02 0.782E+01 -.833E+02 0.132E+02 -.848E+01 0.566E+01 0.493E+00 0.664E+00 0.245E-03 -.130E-05 0.127E-03
0.536E+01 -.553E+02 -.555E+02 -.439E+01 0.583E+02 0.602E+02 -.975E+00 -.301E+01 -.463E+01 -.110E-03 -.142E-03 -.160E-03
-.239E+01 -.543E+02 0.515E+02 0.448E+01 0.570E+02 -.559E+02 -.208E+01 -.277E+01 0.442E+01 -.117E-03 -.164E-03 0.160E-03
-.155E+03 0.119E+03 0.525E+02 0.181E+03 -.127E+03 -.722E+02 -.259E+02 0.772E+01 0.197E+02 0.178E-02 0.431E-02 0.926E-03
0.129E+03 0.164E+03 -.137E+02 -.152E+03 -.200E+03 0.169E+02 0.227E+02 0.356E+02 -.321E+01 0.127E-02 -.842E-03 0.128E-03
0.140E+03 0.549E+02 -.219E+02 -.157E+03 -.831E+02 0.221E+02 0.169E+02 0.282E+02 -.196E+00 0.780E-03 -.592E-03 -.354E-03
-----------------------------------------------------------------------------------------------
-.189E+02 -.584E+02 -.176E+02 -.284E-13 0.426E-13 -.320E-13 0.188E+02 0.584E+02 0.176E+02 0.860E-02 0.267E-02 0.743E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74862 10.22297 10.71621 -0.000381 0.014242 0.000489
6.81361 10.95369 9.36481 0.017234 0.029714 -0.006724
7.54809 12.06318 9.53348 -0.034115 -0.037299 0.036775
5.02674 7.63100 11.27532 -0.002592 -0.023261 0.009379
24.52251 10.16675 9.69146 -0.008579 0.022937 0.011138
3.59960 11.93542 10.49719 0.037232 0.000780 0.004566
6.81451 10.45290 8.38662 0.000492 -0.001968 0.015498
8.13844 12.49888 8.72318 0.017820 -0.002858 -0.025142
7.59735 12.58210 10.49624 -0.011615 -0.002262 -0.014670
5.61451 6.71819 11.44390 0.009342 0.004763 -0.009106
4.65869 8.00441 12.24348 -0.006751 0.001809 0.019391
4.16357 7.39378 10.63575 -0.014301 0.010728 -0.009724
25.60053 9.85740 9.70381 0.000449 -0.004096 -0.003759
24.38918 10.71127 8.72883 0.004125 -0.006170 0.006550
24.41283 10.86124 10.55593 -0.000381 -0.007764 -0.012537
2.51393 11.83749 10.37015 -0.024731 -0.004847 -0.000555
3.80029 12.52031 11.40956 -0.003426 -0.014150 0.009161
4.01670 12.47224 9.62950 0.002570 0.000776 0.002953
5.87033 8.58678 10.62440 0.011734 0.020673 -0.015531
23.78120 9.03124 9.79424 0.006287 -0.008797 0.000009
4.14229 10.61488 10.59694 -0.000413 0.007051 -0.018162
-----------------------------------------------------------------------------------
total drift: -0.009277 -0.014798 -0.007694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7414238472 eV
energy without entropy= -111.7225799780 energy(sigma->0) = -111.73514256
d Force = 0.1257273E-03[-0.278E-04, 0.279E-03] d Energy = 0.1186133E-03 0.711E-05
d Force =-0.1230310E+00[-0.122E+00,-0.124E+00] d Ewald =-0.1230309E+00-0.149E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9325353E-04 (-0.1201753E-02)
number of electron 54.0000012 magnetization 1.7409584
augmentation part 2.3914891 magnetization 0.1751886
free energy = -0.111741512554E+03 energy without entropy= -0.111722687697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 2) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2285470E-04 (-0.2879384E-04)
number of electron 54.0000012 magnetization 1.7409503
augmentation part 2.3915006 magnetization 0.1751781
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
0.6758
free energy = -0.111741535409E+03 energy without entropy= -0.111722714018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 3) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4954265E-05 (-0.2694908E-05)
number of electron 54.0000012 magnetization 1.7409503
augmentation part 2.3915006 magnetization 0.1751781
free energy = -0.111741540363E+03 energy without entropy= -0.111722704330E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1333 3 -59.4038 4 -60.0102 5 -59.2649
6 -60.0935 7 -42.5373 8 -42.5583 9 -42.5477 10 -42.2508
11 -42.3223 12 -42.2287 13 -42.1626 14 -41.4787 15 -41.4715
16 -42.3616 17 -42.3650 18 -42.3455 19 -81.0744 20 -79.6901
21 -81.0963
E-fermi : -4.5609 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 -25.9358 1.00000
2 -25.4792 1.00000
3 -24.4467 1.00000
4 -19.3865 1.00000
5 -17.5428 1.00000
6 -17.1627 1.00000
7 -15.7116 1.00000
8 -14.7398 1.00000
9 -13.3752 1.00000
10 -12.2629 1.00000
11 -11.9377 1.00000
12 -11.4308 1.00000
13 -11.3488 1.00000
14 -11.1690 1.00000
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16 -10.7263 1.00000
17 -10.4060 1.00000
18 -10.3488 1.00000
19 -9.5407 1.00000
20 -9.0516 1.00000
21 -8.1868 1.00000
22 -7.8801 1.00000
23 -7.8156 1.00000
24 -7.3817 1.00000
25 -7.2666 1.00000
26 -6.4514 1.00000
27 -5.3884 1.00000
28 -4.6610 0.87034
29 -2.1168 -0.00000
30 -0.7234 -0.00000
31 -0.5907 -0.00000
32 -0.3400 -0.00000
33 -0.2323 -0.00000
34 -0.1156 -0.00000
35 -0.0777 -0.00000
36 0.1305 -0.00000
37 0.1571 -0.00000
38 0.2082 -0.00000
39 0.2623 -0.00000
40 0.2953 -0.00000
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48 0.5574 -0.00000
49 0.5781 -0.00000
50 0.5995 -0.00000
51 0.6255 -0.00000
52 0.6447 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8444 1.00000
2 -25.3886 1.00000
3 -23.5527 1.00000
4 -19.3451 1.00000
5 -17.5132 1.00000
6 -17.1422 1.00000
7 -15.3856 1.00000
8 -14.6689 1.00000
9 -13.2734 1.00000
10 -12.2134 1.00000
11 -11.8711 1.00000
12 -11.3785 1.00000
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15 -10.9227 1.00000
16 -10.3538 1.00000
17 -10.2536 1.00000
18 -10.0774 1.00000
19 -9.1098 1.00000
20 -8.8691 1.00000
21 -8.0034 1.00000
22 -7.7938 1.00000
23 -7.7269 1.00000
24 -7.3388 1.00000
25 -7.1708 1.00000
26 -4.9843 1.00538
27 -4.4588 0.12428
28 -3.1507 -0.00000
29 -2.0510 -0.00000
30 -0.6261 -0.00000
31 -0.4775 -0.00000
32 -0.2744 -0.00000
33 -0.1478 -0.00000
34 -0.0642 -0.00000
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37 0.2126 -0.00000
38 0.2862 -0.00000
39 0.3094 -0.00000
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42 0.4081 -0.00000
43 0.4646 -0.00000
44 0.4825 -0.00000
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47 0.5877 -0.00000
48 0.5927 -0.00000
49 0.6099 -0.00000
50 0.6425 -0.00000
51 0.6518 -0.00000
52 0.6861 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.006
-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 -0.006 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 -0.006 -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 -0.017 -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 -0.004 -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
-0.017 -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 -0.023 -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 -1.667 -1.531 -1.673 0.653 0.488 0.662
-4.578 2.585 1.171 0.946 1.178 -0.415 -0.247 -0.422
-1.667 1.171 5.117 -0.439 -0.459 -1.627 0.143 0.219
-1.531 0.946 -0.439 2.591 -0.522 0.142 -0.583 0.171
-1.673 1.178 -0.459 -0.522 4.950 0.219 0.172 -1.545
0.653 -0.415 -1.627 0.142 0.219 0.544 -0.039 -0.090
0.488 -0.247 0.143 -0.583 0.172 -0.039 0.155 -0.049
0.662 -0.422 0.219 0.171 -1.545 -0.090 -0.049 0.508
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.014 -0.051 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
-0.051 0.258 0.155 0.558 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 1070.63135 1778.58290 188.14761 203.00575 -341.06483 -318.10791
Hartree 1716.63821 2179.63868 1043.65548 104.13230 -274.53704 -228.80796
E(xc) -214.41443 -213.34304 -214.34138 0.75972 -0.00192 -0.32175
Local -3352.95402 -4497.73408 -1824.79727 -299.66365 612.80729 540.82578
n-local -86.16330 -84.19953 -95.26110 -1.84711 -3.07893 -1.55153
augment 13.18314 12.10210 16.49478 0.24861 0.63683 0.31580
Kinetic 848.89415 821.05473 881.71771 -6.54926 5.15655 7.55671
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2407594 -2.9540970 -3.4400195 0.0863585 -0.0820605 -0.0908452
in kB -0.4326893 -0.3944156 -0.4592934 0.0115301 -0.0109563 -0.0121292
external PRESSURE = -0.4287994 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.580E+02 -.812E+02 0.991E+02 0.587E+02 0.793E+02 -.666E+00 -.719E+00 0.188E+01 -.157E-02 -.107E-02 0.100E-02
-.451E+02 0.300E+02 0.776E+02 0.435E+02 -.317E+02 -.765E+02 0.153E+01 0.174E+01 -.107E+01 -.590E-02 -.337E-02 -.269E-02
-.125E+03 -.128E+03 0.163E+02 0.126E+03 0.128E+03 -.162E+02 -.667E+00 -.554E+00 0.506E-02 0.358E-02 0.655E-02 -.124E-03
0.678E+02 0.169E+03 -.793E+02 -.719E+02 -.174E+03 0.823E+02 0.412E+01 0.507E+01 -.299E+01 -.211E-02 0.990E-03 0.744E-03
-.509E+02 -.112E+03 0.111E+02 0.520E+02 0.117E+03 -.115E+02 -.113E+01 -.424E+01 0.372E+00 -.153E-03 0.178E-02 0.954E-02
0.112E+03 -.163E+03 0.190E+01 -.115E+03 0.169E+03 -.248E+01 0.304E+01 -.640E+01 0.592E+00 0.929E-03 -.199E-02 -.118E-02
-.129E+02 0.253E+02 0.703E+02 0.130E+02 -.278E+02 -.752E+02 -.173E-01 0.254E+01 0.493E+01 -.812E-03 0.264E-03 -.526E-03
-.460E+02 -.360E+02 0.457E+02 0.491E+02 0.383E+02 -.500E+02 -.309E+01 -.227E+01 0.424E+01 -.339E-03 0.772E-03 0.590E-03
-.241E+02 -.455E+02 -.478E+02 0.243E+02 0.482E+02 0.528E+02 -.284E+00 -.270E+01 -.501E+01 0.645E-03 0.132E-03 0.209E-03
-.280E+02 0.733E+02 -.188E+02 0.310E+02 -.781E+02 0.197E+02 -.303E+01 0.474E+01 -.878E+00 -.150E-02 0.125E-02 0.264E-03
0.278E+02 0.643E+01 -.708E+02 -.297E+02 -.460E+01 0.757E+02 0.192E+01 -.183E+01 -.496E+01 0.582E-03 0.217E-04 -.239E-02
0.579E+02 0.414E+02 0.287E+02 -.623E+02 -.427E+02 -.319E+02 0.445E+01 0.123E+01 0.327E+01 0.150E-02 0.228E-03 0.141E-02
-.596E+02 0.736E+01 0.620E+00 0.645E+02 -.878E+01 -.564E+00 -.489E+01 0.141E+01 -.546E-01 0.759E-03 -.673E-04 -.114E-03
0.594E+01 -.381E+02 0.530E+02 -.661E+01 0.406E+02 -.576E+02 0.665E+00 -.257E+01 0.461E+01 0.453E-03 0.811E-03 -.522E-03
0.488E+01 -.461E+02 -.456E+02 -.543E+01 0.494E+02 0.497E+02 0.552E+00 -.328E+01 -.414E+01 -.548E-03 0.414E-03 0.792E-03
0.776E+02 -.137E+02 0.781E+01 -.833E+02 0.132E+02 -.847E+01 0.566E+01 0.494E+00 0.663E+00 0.350E-03 -.486E-03 -.910E-04
0.538E+01 -.553E+02 -.555E+02 -.441E+01 0.583E+02 0.602E+02 -.973E+00 -.300E+01 -.463E+01 0.407E-03 -.809E-04 -.194E-03
-.239E+01 -.543E+02 0.515E+02 0.448E+01 0.571E+02 -.559E+02 -.208E+01 -.277E+01 0.442E+01 0.353E-03 -.995E-03 -.348E-03
-.155E+03 0.119E+03 0.523E+02 0.181E+03 -.127E+03 -.720E+02 -.259E+02 0.772E+01 0.197E+02 -.611E-02 -.289E-01 -.508E-02
0.129E+03 0.164E+03 -.137E+02 -.152E+03 -.200E+03 0.169E+02 0.227E+02 0.356E+02 -.320E+01 -.959E-02 0.353E-02 0.207E-02
0.140E+03 0.549E+02 -.217E+02 -.157E+03 -.831E+02 0.219E+02 0.169E+02 0.282E+02 -.168E+00 0.631E-02 -.546E-02 0.177E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.584E+02 -.176E+02 0.853E-13 0.568E-13 0.284E-13 0.188E+02 0.584E+02 0.176E+02 -.128E-01 -.257E-01 0.211E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74829 10.22347 10.71626 0.002416 0.017860 0.001796
6.81391 10.95350 9.36502 -0.001973 0.003470 -0.014822
7.54770 12.06269 9.53333 -0.000668 0.001641 0.032461
5.02700 7.63118 11.27519 -0.010464 -0.026434 0.013760
24.52259 10.16677 9.69155 -0.011491 0.018312 0.007311
3.59955 11.93570 10.49721 0.025213 0.000090 0.007104
6.81491 10.45223 8.38693 0.000785 -0.000620 0.019548
8.13901 12.49836 8.72288 0.006442 -0.010812 -0.012227
7.59713 12.58235 10.49594 -0.013764 -0.006129 -0.019644
5.61514 6.71819 11.44321 0.005371 0.011104 -0.010918
4.65854 8.00362 12.24416 -0.000307 0.000099 0.006683
4.16338 7.39400 10.63548 -0.003953 0.013692 -0.004070
25.60042 9.85741 9.70354 0.005071 -0.004139 0.001023
24.38929 10.71091 8.72913 0.001391 0.001357 -0.000181
24.41258 10.86127 10.55594 0.001823 -0.009571 -0.010577
2.51361 11.83762 10.37022 -0.016643 -0.002433 -0.000605
3.79997 12.52009 11.41004 -0.002665 -0.015175 0.006889
4.01656 12.47299 9.62979 0.002825 0.000909 0.002782
5.87041 8.58763 10.62473 0.007453 0.007908 -0.011857
23.78151 9.03109 9.79416 0.004444 -0.010598 0.003730
4.14201 10.61502 10.59626 -0.001305 0.009467 -0.018186
-----------------------------------------------------------------------------------
total drift: -0.008443 -0.014742 -0.007434
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7415403631 eV
energy without entropy= -111.7227043300 energy(sigma->0) = -111.73526169
d Force = 0.1044749E-03[ 0.674E-04, 0.142E-03] d Energy = 0.1165159E-03-0.120E-04
d Force =-0.9609312E-01[-0.959E-01,-0.963E-01] d Ewald =-0.9609308E-01-0.394E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000117 1 .order -0.000104 -0.000142 -0.000067
(g-gl).g = 0.772E-03 g.g = 0.641E-03 gl.gl = 0.957E-03
g(Force) = 0.641E-03 g(Stress)= 0.000E+00 ortho =-0.697E-04
gamma = 0.80666
trial = 0.24199
opt step = 0.46210 (harmonic = 0.46210) maximal distance =0.00162110
next E = -111.741559 (d E = -0.00014)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1139774E-04 (-0.9941877E-03)
number of electron 54.0000012 magnetization 1.7409455
augmentation part 2.3914297 magnetization 0.1750871
free energy = -0.111741546807E+03 energy without entropy= -0.111722729959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1530685E-04 (-0.2218015E-04)
number of electron 54.0000012 magnetization 1.7409635
augmentation part 2.3914427 magnetization 0.1748558
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0213
1.0213
free energy = -0.111741562113E+03 energy without entropy= -0.111722766563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1323592E-06 (-0.2132999E-05)
number of electron 54.0000012 magnetization 1.7409635
augmentation part 2.3914427 magnetization 0.1748558
free energy = -0.111741562246E+03 energy without entropy= -0.111722593711E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3584 2 -59.1313 3 -59.4029 4 -60.0135 5 -59.2639
6 -60.0940 7 -42.5359 8 -42.5527 9 -42.5453 10 -42.2493
11 -42.3191 12 -42.2262 13 -42.1638 14 -41.4780 15 -41.4750
16 -42.3593 17 -42.3646 18 -42.3460 19 -81.0752 20 -79.6908
21 -81.0962
E-fermi : -4.5606 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 -25.9363 1.00000
2 -25.4794 1.00000
3 -24.4472 1.00000
4 -19.3882 1.00000
5 -17.5424 1.00000
6 -17.1620 1.00000
7 -15.7126 1.00000
8 -14.7370 1.00000
9 -13.3748 1.00000
10 -12.2633 1.00000
11 -11.9365 1.00000
12 -11.4305 1.00000
13 -11.3480 1.00000
14 -11.1682 1.00000
15 -10.9370 1.00000
16 -10.7275 1.00000
17 -10.4066 1.00000
18 -10.3499 1.00000
19 -9.5409 1.00000
20 -9.0489 1.00000
21 -8.1870 1.00000
22 -7.8802 1.00000
23 -7.8156 1.00000
24 -7.3829 1.00000
25 -7.2672 1.00000
26 -6.4521 1.00000
27 -5.3890 1.00000
28 -4.6605 0.86983
29 -2.1133 -0.00000
30 -0.7225 -0.00000
31 -0.5907 -0.00000
32 -0.3395 -0.00000
33 -0.2325 -0.00000
34 -0.1158 -0.00000
35 -0.0777 -0.00000
36 0.1320 -0.00000
37 0.1574 -0.00000
38 0.2096 -0.00000
39 0.2627 -0.00000
40 0.2960 -0.00000
41 0.3315 -0.00000
42 0.3620 -0.00000
43 0.4151 -0.00000
44 0.4630 -0.00000
45 0.4663 -0.00000
46 0.5144 -0.00000
47 0.5566 -0.00000
48 0.5583 -0.00000
49 0.5827 -0.00000
50 0.6000 -0.00000
51 0.6253 -0.00000
52 0.6435 -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 -25.3889 1.00000
3 -23.5530 1.00000
4 -19.3469 1.00000
5 -17.5128 1.00000
6 -17.1416 1.00000
7 -15.3866 1.00000
8 -14.6661 1.00000
9 -13.2731 1.00000
10 -12.2138 1.00000
11 -11.8699 1.00000
12 -11.3783 1.00000
13 -11.3135 1.00000
14 -11.1311 1.00000
15 -10.9217 1.00000
16 -10.3544 1.00000
17 -10.2546 1.00000
18 -10.0785 1.00000
19 -9.1099 1.00000
20 -8.8664 1.00000
21 -8.0040 1.00000
22 -7.7942 1.00000
23 -7.7266 1.00000
24 -7.3399 1.00000
25 -7.1714 1.00000
26 -4.9846 1.00532
27 -4.4588 0.12485
28 -3.1498 -0.00000
29 -2.0476 -0.00000
30 -0.6269 -0.00000
31 -0.4774 -0.00000
32 -0.2752 -0.00000
33 -0.1480 -0.00000
34 -0.0640 -0.00000
35 0.0918 -0.00000
36 0.1705 -0.00000
37 0.2123 -0.00000
38 0.2862 -0.00000
39 0.3094 -0.00000
40 0.3562 -0.00000
41 0.3805 -0.00000
42 0.4056 -0.00000
43 0.4662 -0.00000
44 0.4878 -0.00000
45 0.5028 -0.00000
46 0.5488 -0.00000
47 0.5877 -0.00000
48 0.5914 -0.00000
49 0.6087 -0.00000
50 0.6411 -0.00000
51 0.6537 -0.00000
52 0.6876 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.006
-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 -0.017 -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 -0.004 -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
-0.017 -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 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.176 -4.581 -1.672 -1.532 -1.673 0.655 0.489 0.662
-4.581 2.587 1.174 0.946 1.177 -0.416 -0.247 -0.422
-1.672 1.174 5.120 -0.439 -0.460 -1.628 0.143 0.220
-1.532 0.946 -0.439 2.591 -0.522 0.142 -0.583 0.171
-1.673 1.177 -0.460 -0.522 4.952 0.219 0.171 -1.546
0.655 -0.416 -1.628 0.142 0.219 0.544 -0.039 -0.091
0.489 -0.247 0.143 -0.583 0.171 -0.039 0.155 -0.049
0.662 -0.422 0.220 0.171 -1.546 -0.091 -0.049 0.509
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.014 -0.051 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
-0.051 0.258 0.155 0.558 0.139 -0.005 -0.050 -0.004
0.017 0.058 0.056 0.139 0.144 -0.004 -0.000 -0.043
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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 1070.73107 1778.78332 187.93457 202.94444 -340.97893 -318.06266
Hartree 1716.76941 2179.64205 1043.58600 104.08380 -274.52621 -228.75321
E(xc) -214.41350 -213.34159 -214.34039 0.75984 -0.00195 -0.32116
Local -3353.20291 -4497.89077 -1824.54238 -299.53992 612.74613 540.69767
n-local -86.15925 -84.18981 -95.25879 -1.84483 -3.07042 -1.56348
augment 13.18461 12.10131 16.49645 0.24798 0.63257 0.32103
Kinetic 848.90408 821.03788 881.71950 -6.55402 5.10696 7.60960
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2423487 -2.9134728 -3.4609031 0.0972858 -0.0918454 -0.0722076
in kB -0.4329015 -0.3889917 -0.4620817 0.0129891 -0.0122627 -0.0096408
external PRESSURE = -0.4279916 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.581E+02 -.812E+02 0.990E+02 0.588E+02 0.793E+02 -.659E+00 -.704E+00 0.189E+01 0.379E-03 -.324E-03 0.221E-02
-.451E+02 0.301E+02 0.775E+02 0.435E+02 -.318E+02 -.765E+02 0.152E+01 0.173E+01 -.107E+01 -.672E-02 -.502E-02 0.255E-02
-.125E+03 -.128E+03 0.163E+02 0.126E+03 0.128E+03 -.163E+02 -.651E+00 -.540E+00 0.346E-02 -.513E-03 0.281E-03 0.208E-02
0.677E+02 0.169E+03 -.792E+02 -.719E+02 -.174E+03 0.822E+02 0.412E+01 0.507E+01 -.298E+01 -.206E-03 0.361E-02 0.414E-03
-.509E+02 -.112E+03 0.110E+02 0.520E+02 0.117E+03 -.114E+02 -.113E+01 -.424E+01 0.374E+00 0.468E-02 0.105E-01 0.532E-02
0.112E+03 -.163E+03 0.185E+01 -.115E+03 0.169E+03 -.244E+01 0.303E+01 -.640E+01 0.591E+00 0.445E-02 -.477E-02 -.422E-03
-.130E+02 0.253E+02 0.703E+02 0.130E+02 -.279E+02 -.752E+02 -.177E-01 0.254E+01 0.493E+01 -.860E-03 0.500E-03 0.101E-02
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0.579E+02 0.414E+02 0.287E+02 -.623E+02 -.426E+02 -.319E+02 0.444E+01 0.123E+01 0.327E+01 0.122E-02 0.425E-03 0.935E-03
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0.539E+01 -.553E+02 -.556E+02 -.442E+01 0.582E+02 0.602E+02 -.971E+00 -.300E+01 -.463E+01 0.106E-02 -.546E-03 -.106E-03
-.239E+01 -.543E+02 0.515E+02 0.448E+01 0.571E+02 -.559E+02 -.208E+01 -.277E+01 0.442E+01 0.942E-03 -.142E-02 -.170E-03
-.155E+03 0.119E+03 0.521E+02 0.181E+03 -.127E+03 -.718E+02 -.259E+02 0.771E+01 0.197E+02 -.127E-02 -.146E-01 -.363E-02
0.129E+03 0.164E+03 -.137E+02 -.152E+03 -.200E+03 0.169E+02 0.227E+02 0.356E+02 -.320E+01 -.621E-02 0.214E-02 0.135E-02
0.140E+03 0.550E+02 -.216E+02 -.157E+03 -.832E+02 0.217E+02 0.169E+02 0.282E+02 -.136E+00 0.136E-01 -.688E-02 0.183E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.585E+02 -.177E+02 -.853E-13 0.142E-13 -.178E-13 0.188E+02 0.585E+02 0.176E+02 0.132E-01 -.115E-01 0.292E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74798 10.22393 10.71630 0.004935 0.023561 0.001066
6.81418 10.95333 9.36522 -0.021031 -0.021460 -0.022951
7.54735 12.06224 9.53320 0.031441 0.040264 0.028019
5.02723 7.63134 11.27508 -0.018439 -0.029255 0.018700
24.52267 10.16680 9.69164 -0.013821 0.012862 0.008123
3.59950 11.93596 10.49723 0.013891 -0.001154 0.009509
6.81526 10.45163 8.38721 0.000816 0.000207 0.022680
8.13953 12.49790 8.72262 -0.003981 -0.017939 -0.000186
7.59693 12.58257 10.49566 -0.015382 -0.009540 -0.024505
5.61572 6.71818 11.44258 0.000859 0.018076 -0.012738
4.65841 8.00290 12.24477 0.006305 -0.002439 -0.006903
4.16320 7.39419 10.63524 0.006800 0.016780 0.002249
25.60032 9.85742 9.70329 0.009862 -0.004118 0.004489
24.38939 10.71059 8.72940 -0.000988 0.008144 -0.007440
24.41236 10.86130 10.55595 0.003401 -0.010894 -0.009332
2.51332 11.83774 10.37028 -0.008832 -0.000389 -0.000702
3.79967 12.51990 11.41048 -0.001917 -0.016334 0.004734
4.01643 12.47367 9.63006 0.003080 0.000750 0.002843
5.87049 8.58841 10.62503 0.002330 -0.008049 -0.007715
23.78179 9.03095 9.79409 0.001938 -0.009639 0.006400
4.14176 10.61516 10.59565 -0.001270 0.010566 -0.016339
-----------------------------------------------------------------------------------
total drift: -0.009817 -0.013049 -0.006689
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7415622458 eV
energy without entropy= -111.7225937111 energy(sigma->0) = -111.73523940
d Force = 0.2637991E-04[-0.856E-05, 0.613E-04] d Energy = 0.2188268E-04 0.450E-05
d Force =-0.8708329E-01[-0.869E-01,-0.872E-01] d Ewald =-0.8708328E-01-0.125E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8476513E-04 (-0.1129773E-02)
number of electron 54.0000011 magnetization 1.7413918
augmentation part 2.3907601 magnetization 0.1681834
free energy = -0.111741646879E+03 energy without entropy= -0.111723763496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3116722E-04 (-0.4951534E-04)
number of electron 54.0000011 magnetization 1.7411740
augmentation part 2.3920981 magnetization 0.1825882
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3677
0.3677
free energy = -0.111741615711E+03 energy without entropy= -0.111721554490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3608513E-04 (-0.9323282E-05)
number of electron 54.0000011 magnetization 1.7410957
augmentation part 2.3917028 magnetization 0.1804856
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2571
0.2571 0.2571
free energy = -0.111741651796E+03 energy without entropy= -0.111722139565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 4) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4816302E-06 (-0.1584758E-05)
number of electron 54.0000011 magnetization 1.7410957
augmentation part 2.3917028 magnetization 0.1804856
free energy = -0.111741652278E+03 energy without entropy= -0.111722743214E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1302 3 -59.4025 4 -60.0136 5 -59.2647
6 -60.0933 7 -42.5415 8 -42.5499 9 -42.5540 10 -42.2528
11 -42.3191 12 -42.2264 13 -42.1625 14 -41.4796 15 -41.4814
16 -42.3528 17 -42.3660 18 -42.3454 19 -81.0709 20 -79.6914
21 -81.0965
E-fermi : -4.5609 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 -25.9336 1.00000
2 -25.4766 1.00000
3 -24.4469 1.00000
4 -19.3850 1.00000
5 -17.5409 1.00000
6 -17.1608 1.00000
7 -15.7147 1.00000
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16 -10.7279 1.00000
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18 -10.3526 1.00000
19 -9.5413 1.00000
20 -9.0499 1.00000
21 -8.1879 1.00000
22 -7.8794 1.00000
23 -7.8145 1.00000
24 -7.3806 1.00000
25 -7.2666 1.00000
26 -6.4529 1.00000
27 -5.3905 1.00000
28 -4.6610 0.87034
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31 -0.5888 -0.00000
32 -0.3357 -0.00000
33 -0.2272 -0.00000
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50 0.5995 -0.00000
51 0.6279 -0.00000
52 0.6439 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8420 1.00000
2 -25.3861 1.00000
3 -23.5523 1.00000
4 -19.3437 1.00000
5 -17.5114 1.00000
6 -17.1403 1.00000
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13 -11.3119 1.00000
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17 -10.2574 1.00000
18 -10.0787 1.00000
19 -9.1101 1.00000
20 -8.8673 1.00000
21 -8.0046 1.00000
22 -7.7932 1.00000
23 -7.7254 1.00000
24 -7.3375 1.00000
25 -7.1708 1.00000
26 -4.9857 1.00524
27 -4.4589 0.12442
28 -3.1501 -0.00000
29 -2.0499 -0.00000
30 -0.6282 -0.00000
31 -0.4814 -0.00000
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48 0.5882 -0.00000
49 0.6034 -0.00000
50 0.6423 -0.00000
51 0.6523 -0.00000
52 0.6903 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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
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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 -0.006 -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 -0.017 -0.015 -0.016
27.457 38.323 -0.012 -0.011 -0.012 -0.023 -0.021 -0.023
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-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
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total augmentation occupancy for first ion, spin component: 1
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0.654 -0.416 -1.628 0.142 0.219 0.544 -0.039 -0.091
0.490 -0.248 0.143 -0.584 0.171 -0.039 0.155 -0.049
0.662 -0.422 0.220 0.170 -1.547 -0.091 -0.049 0.509
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 1070.62696 1778.74012 187.97496 202.65866 -340.66915 -318.00360
Hartree 1716.77576 2179.65822 1043.50820 104.01790 -274.38996 -228.78028
E(xc) -214.41193 -213.33917 -214.33888 0.75893 -0.00121 -0.32113
Local -3353.14266 -4497.88375 -1824.47102 -299.23429 612.27991 540.77246
n-local -86.14310 -84.19295 -95.24676 -1.84065 -3.08522 -1.53954
augment 13.18212 12.10104 16.49373 0.24793 0.63639 0.31173
Kinetic 848.88676 821.03597 881.69284 -6.54087 5.13114 7.52146
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2819424 -2.9363710 -3.4427760 0.0676094 -0.0981090 -0.0389019
in kB -0.4381878 -0.3920489 -0.4596615 0.0090269 -0.0130990 -0.0051940
external PRESSURE = -0.4299661 kB Pullay stress = 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
-----------------------------------------------------------------------------------------------
-.983E+02 -.581E+02 -.813E+02 0.990E+02 0.588E+02 0.794E+02 -.663E+00 -.708E+00 0.191E+01 -.420E-03 -.529E-03 0.496E-02
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0.112E+03 -.163E+03 0.179E+01 -.115E+03 0.169E+03 -.237E+01 0.301E+01 -.640E+01 0.584E+00 0.681E-03 -.300E-02 -.150E-02
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0.541E+01 -.552E+02 -.556E+02 -.444E+01 0.582E+02 0.602E+02 -.968E+00 -.300E+01 -.464E+01 0.893E-03 -.344E-04 0.176E-03
-.239E+01 -.544E+02 0.515E+02 0.447E+01 0.571E+02 -.559E+02 -.208E+01 -.277E+01 0.442E+01 0.503E-03 -.122E-02 -.323E-03
-.155E+03 0.119E+03 0.520E+02 0.181E+03 -.127E+03 -.716E+02 -.259E+02 0.772E+01 0.197E+02 -.753E-02 -.174E-01 0.285E-02
0.129E+03 0.164E+03 -.137E+02 -.152E+03 -.200E+03 0.168E+02 0.227E+02 0.356E+02 -.319E+01 -.122E-01 0.961E-02 -.227E-02
0.140E+03 0.551E+02 -.214E+02 -.157E+03 -.833E+02 0.214E+02 0.169E+02 0.283E+02 -.978E-01 0.129E-01 -.132E-01 0.312E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.585E+02 -.177E+02 -.853E-13 -.142E-13 -.391E-13 0.188E+02 0.585E+02 0.176E+02 -.261E-02 -.975E-02 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74776 10.22470 10.71636 0.005396 0.013053 0.002016
6.81415 10.95287 9.36509 -0.005964 0.011626 -0.000921
7.54744 12.06237 9.53346 0.020326 0.005610 -0.009015
5.02720 7.63109 11.27523 -0.015070 -0.009456 0.009900
24.52256 10.16700 9.69184 -0.007549 -0.001900 0.013088
3.59965 11.93619 10.49738 -0.011466 -0.002215 0.002709
6.81562 10.45104 8.38779 0.001862 -0.006309 0.007702
8.13998 12.49720 8.72236 -0.007448 -0.018475 0.008046
7.59653 12.58266 10.49506 -0.014447 0.001717 -0.004013
5.61630 6.71843 11.44180 0.001185 0.012613 -0.011359
4.65837 8.00217 12.24527 0.009282 -0.003926 -0.012114
4.16313 7.39461 10.63503 0.010419 0.015792 0.005636
25.60036 9.85738 9.70311 0.005459 -0.001853 0.002655
24.38947 10.71039 8.72956 -0.002299 0.010713 -0.013649
24.41218 10.86117 10.55583 0.001195 -0.003901 -0.003301
2.51292 11.83786 10.37032 0.007192 0.003340 0.000534
3.79936 12.51948 11.41097 0.000538 -0.013724 0.007710
4.01635 12.47435 9.63036 0.003293 0.001922 0.003994
5.87059 8.58904 10.62521 -0.006941 -0.013676 0.002353
23.78209 9.03068 9.79411 0.004713 -0.008336 0.004141
4.14149 10.61543 10.59483 0.000323 0.007384 -0.016112
-----------------------------------------------------------------------------------
total drift: -0.006967 -0.015037 -0.006332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7416522781 eV
energy without entropy= -111.7227432144 energy(sigma->0) = -111.73534926
d Force = 0.1092915E-03[ 0.631E-04, 0.155E-03] d Energy = 0.9003230E-04 0.193E-04
d Force = 0.1069143E+00[ 0.107E+00, 0.107E+00] d Ewald = 0.1069143E+00 0.233E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000090 1 .order -0.000109 -0.000155 -0.000063
(g-gl).g = 0.478E-03 g.g = 0.572E-03 gl.gl = 0.641E-03
g(Force) = 0.572E-03 g(Stress)= 0.000E+00 ortho =-0.389E-04
gamma = 0.74482
trial = 0.28602
opt step = 0.48165 (harmonic = 0.48165) maximal distance =0.00129355
next E = -111.741693 (d E = -0.00013)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1221441E-04 (-0.5322935E-03)
number of electron 54.0000011 magnetization 1.7413057
augmentation part 2.3909909 magnetization 0.1725272
free energy = -0.111741664011E+03 energy without entropy= -0.111723109267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1610265E-04 (-0.2542126E-04)
number of electron 54.0000011 magnetization 1.7412536
augmentation part 2.3915454 magnetization 0.1792929
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1773
0.1773
free energy = -0.111741680114E+03 energy without entropy= -0.111722214946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2906780E-04 (-0.1312022E-05)
number of electron 54.0000011 magnetization 1.7412740
augmentation part 2.3913914 magnetization 0.1779150
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
0.9157 0.3208
free energy = -0.111741651046E+03 energy without entropy= -0.111722409674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1010554E-03 (-0.4462053E-05)
number of electron 54.0000011 magnetization 1.7412917
augmentation part 2.3916745 magnetization 0.1818244
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5701
0.4015 0.6544 0.6544
free energy = -0.111741549990E+03 energy without entropy= -0.111721861194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4136512E-04 (-0.2073825E-06)
number of electron 54.0000011 magnetization 1.7412270
augmentation part 2.3917429 magnetization 0.1827219
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8960
1.4340 1.4340 0.3579 0.3579
free energy = -0.111741591355E+03 energy without entropy= -0.111721786667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 6) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4293491E-04 (-0.2649120E-05)
number of electron 54.0000011 magnetization 1.7413024
augmentation part 2.3912861 magnetization 0.1765239
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0113
1.7590 1.7590 0.8013 0.3685 0.3685
free energy = -0.111741634290E+03 energy without entropy= -0.111722598162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 7) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.3387886E-06 (-0.9280949E-05)
number of electron 54.0000011 magnetization 1.7413024
augmentation part 2.3912861 magnetization 0.1765239
free energy = -0.111741633952E+03 energy without entropy= -0.111722926693E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1295 3 -59.4019 4 -60.0144 5 -59.2652
6 -60.0915 7 -42.5433 8 -42.5475 9 -42.5585 10 -42.2548
11 -42.3193 12 -42.2269 13 -42.1621 14 -41.4939 15 -41.4727
16 -42.3480 17 -42.3648 18 -42.3444 19 -81.0722 20 -79.6906
21 -81.0961
E-fermi : -4.5610 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 -25.9323 1.00000
2 -25.4752 1.00000
3 -24.4461 1.00000
4 -19.3832 1.00000
5 -17.5398 1.00000
6 -17.1598 1.00000
7 -15.7160 1.00000
8 -14.7402 1.00000
9 -13.3734 1.00000
10 -12.2594 1.00000
11 -11.9358 1.00000
12 -11.4286 1.00000
13 -11.3444 1.00000
14 -11.1660 1.00000
15 -10.9350 1.00000
16 -10.7281 1.00000
17 -10.4047 1.00000
18 -10.3543 1.00000
19 -9.5410 1.00000
20 -9.0500 1.00000
21 -8.1886 1.00000
22 -7.8794 1.00000
23 -7.8134 1.00000
24 -7.3791 1.00000
25 -7.2663 1.00000
26 -6.4530 1.00000
27 -5.3910 1.00000
28 -4.6615 0.87138
29 -2.1164 -0.00000
30 -0.7187 -0.00000
31 -0.5892 -0.00000
32 -0.3345 -0.00000
33 -0.2270 -0.00000
34 -0.1108 -0.00000
35 -0.0771 -0.00000
36 0.1409 -0.00000
37 0.1658 -0.00000
38 0.2175 -0.00000
39 0.2709 -0.00000
40 0.3055 -0.00000
41 0.3462 -0.00000
42 0.3695 -0.00000
43 0.4353 -0.00000
44 0.4723 -0.00000
45 0.4901 -0.00000
46 0.5267 -0.00000
47 0.5657 -0.00000
48 0.5789 -0.00000
49 0.5904 -0.00000
50 0.6087 -0.00000
51 0.6431 -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 -25.8406 1.00000
2 -25.3847 1.00000
3 -23.5514 1.00000
4 -19.3418 1.00000
5 -17.5103 1.00000
6 -17.1394 1.00000
7 -15.3898 1.00000
8 -14.6695 1.00000
9 -13.2713 1.00000
10 -12.2100 1.00000
11 -11.8691 1.00000
12 -11.3758 1.00000
13 -11.3106 1.00000
14 -11.1288 1.00000
15 -10.9198 1.00000
16 -10.3531 1.00000
17 -10.2592 1.00000
18 -10.0790 1.00000
19 -9.1098 1.00000
20 -8.8672 1.00000
21 -8.0057 1.00000
22 -7.7928 1.00000
23 -7.7243 1.00000
24 -7.3361 1.00000
25 -7.1706 1.00000
26 -4.9861 1.00522
27 -4.4586 0.12340
28 -3.1506 -0.00000
29 -2.0509 -0.00000
30 -0.6262 -0.00000
31 -0.4837 -0.00000
32 -0.2780 -0.00000
33 -0.1544 -0.00000
34 -0.0694 -0.00000
35 0.0830 -0.00000
36 0.1619 -0.00000
37 0.2014 -0.00000
38 0.2776 -0.00000
39 0.2998 -0.00000
40 0.3500 -0.00000
41 0.3723 -0.00000
42 0.3991 -0.00000
43 0.4581 -0.00000
44 0.4747 -0.00000
45 0.4933 -0.00000
46 0.5390 -0.00000
47 0.5790 -0.00000
48 0.5880 -0.00000
49 0.5956 -0.00000
50 0.6362 -0.00000
51 0.6395 -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
19.733 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 27.457 -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 -0.023
-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
-0.017 -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 -0.023 -0.004 -0.004 8.124 -0.007 -0.007 15.166
total augmentation occupancy for first ion, spin component: 1
9.177 -4.581 -1.670 -1.535 -1.671 0.654 0.490 0.662
-4.581 2.586 1.172 0.948 1.176 -0.415 -0.248 -0.422
-1.670 1.172 5.116 -0.440 -0.460 -1.627 0.143 0.220
-1.535 0.948 -0.440 2.594 -0.521 0.142 -0.584 0.170
-1.671 1.176 -0.460 -0.521 4.955 0.219 0.171 -1.547
0.654 -0.415 -1.627 0.142 0.219 0.544 -0.039 -0.091
0.490 -0.248 0.143 -0.584 0.171 -0.039 0.156 -0.048
0.662 -0.422 0.220 0.170 -1.547 -0.091 -0.048 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 0.558 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 1070.55567 1778.71025 188.00279 202.46320 -340.45700 -317.96335
Hartree 1716.76565 2179.70412 1043.49337 103.97422 -274.31445 -228.79629
E(xc) -214.41098 -213.33696 -214.33802 0.75809 0.00093 -0.32397
Local -3353.07792 -4497.90959 -1824.46717 -299.03749 611.98291 540.81389
n-local -86.12730 -84.19233 -95.23575 -1.83854 -3.09844 -1.51850
augment 13.18019 12.10189 16.49231 0.24790 0.64377 0.29789
Kinetic 848.86749 821.03885 881.68245 -6.53056 5.19021 7.42343
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3030454 -2.9396268 -3.4258669 0.0368219 -0.0520688 -0.0668933
in kB -0.4410054 -0.3924836 -0.4574039 0.0049163 -0.0069520 -0.0089312
external PRESSURE = -0.4302976 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.581E+02 -.814E+02 0.989E+02 0.588E+02 0.795E+02 -.668E+00 -.722E+00 0.190E+01 -.672E-03 0.149E-02 0.853E-04
-.452E+02 0.299E+02 0.776E+02 0.437E+02 -.317E+02 -.765E+02 0.153E+01 0.176E+01 -.106E+01 0.281E-02 0.337E-02 -.312E-02
-.125E+03 -.128E+03 0.163E+02 0.126E+03 0.128E+03 -.163E+02 -.655E+00 -.564E+00 -.294E-01 0.186E-02 0.166E-02 -.219E-02
0.676E+02 0.169E+03 -.791E+02 -.718E+02 -.174E+03 0.821E+02 0.411E+01 0.509E+01 -.298E+01 -.498E-02 -.592E-02 0.342E-02
-.507E+02 -.112E+03 0.110E+02 0.519E+02 0.117E+03 -.114E+02 -.112E+01 -.425E+01 0.348E+00 -.435E-02 -.775E-02 0.134E-01
0.112E+03 -.163E+03 0.174E+01 -.115E+03 0.169E+03 -.232E+01 0.300E+01 -.641E+01 0.578E+00 -.321E-02 0.205E-02 -.145E-03
-.130E+02 0.254E+02 0.703E+02 0.130E+02 -.279E+02 -.753E+02 -.205E-01 0.256E+01 0.494E+01 0.158E-03 0.168E-03 -.126E-02
-.460E+02 -.359E+02 0.457E+02 0.491E+02 0.381E+02 -.499E+02 -.309E+01 -.225E+01 0.423E+01 0.113E-04 0.451E-03 -.259E-05
-.240E+02 -.456E+02 -.478E+02 0.243E+02 0.483E+02 0.528E+02 -.282E+00 -.272E+01 -.502E+01 0.695E-03 0.526E-03 0.156E-03
-.281E+02 0.733E+02 -.187E+02 0.311E+02 -.780E+02 0.196E+02 -.304E+01 0.474E+01 -.868E+00 -.572E-03 -.968E-03 0.591E-03
0.278E+02 0.652E+01 -.707E+02 -.297E+02 -.470E+01 0.756E+02 0.192E+01 -.182E+01 -.495E+01 -.581E-03 -.477E-03 0.198E-03
0.579E+02 0.414E+02 0.287E+02 -.623E+02 -.426E+02 -.319E+02 0.444E+01 0.122E+01 0.327E+01 -.516E-03 -.938E-03 0.378E-03
-.596E+02 0.736E+01 0.658E+00 0.645E+02 -.877E+01 -.608E+00 -.488E+01 0.141E+01 -.501E-01 -.136E-02 -.411E-03 0.516E-03
0.594E+01 -.381E+02 0.530E+02 -.661E+01 0.406E+02 -.576E+02 0.664E+00 -.257E+01 0.462E+01 0.104E-03 -.499E-03 0.117E-02
0.492E+01 -.462E+02 -.456E+02 -.547E+01 0.495E+02 0.497E+02 0.555E+00 -.329E+01 -.415E+01 -.727E-03 -.125E-02 0.484E-04
0.776E+02 -.137E+02 0.779E+01 -.832E+02 0.132E+02 -.845E+01 0.564E+01 0.495E+00 0.660E+00 0.164E-04 -.648E-05 0.152E-03
0.542E+01 -.552E+02 -.556E+02 -.445E+01 0.582E+02 0.603E+02 -.967E+00 -.300E+01 -.464E+01 -.462E-03 0.343E-03 -.152E-03
-.238E+01 -.544E+02 0.515E+02 0.447E+01 0.572E+02 -.559E+02 -.208E+01 -.277E+01 0.442E+01 -.403E-03 -.142E-03 -.127E-05
-.155E+03 0.119E+03 0.518E+02 0.181E+03 -.127E+03 -.715E+02 -.259E+02 0.771E+01 0.196E+02 -.298E-02 -.108E-01 -.247E-03
0.129E+03 0.165E+03 -.136E+02 -.152E+03 -.200E+03 0.168E+02 0.226E+02 0.356E+02 -.319E+01 -.400E-02 0.119E-02 0.419E-02
0.140E+03 0.552E+02 -.212E+02 -.157E+03 -.834E+02 0.212E+02 0.169E+02 0.283E+02 -.576E-01 -.680E-02 0.566E-03 0.449E-02
-----------------------------------------------------------------------------------------------
-.188E+02 -.585E+02 -.177E+02 0.853E-13 0.142E-13 0.142E-13 0.188E+02 0.585E+02 0.176E+02 -.260E-01 -.173E-01 0.217E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74760 10.22522 10.71639 0.006177 0.006273 0.003939
6.81413 10.95256 9.36500 0.005879 0.038124 0.014594
7.54751 12.06245 9.53364 0.011115 -0.020560 -0.036114
5.02718 7.63092 11.27534 -0.012703 0.004993 0.003844
24.52248 10.16713 9.69197 -0.001736 -0.011290 0.012842
3.59975 11.93634 10.49748 -0.028937 -0.003034 -0.002592
6.81586 10.45064 8.38819 0.002944 -0.010612 -0.002749
8.14029 12.49672 8.72219 -0.009517 -0.018674 0.013325
7.59625 12.58272 10.49465 -0.013475 0.009914 0.011208
5.61669 6.71860 11.44126 0.002223 0.008263 -0.010139
4.65834 8.00168 12.24562 0.011573 -0.004273 -0.015289
4.16307 7.39490 10.63489 0.012751 0.015210 0.007736
25.60039 9.85735 9.70299 0.002543 -0.000496 0.000615
24.38953 10.71025 8.72967 -0.002560 0.010267 -0.017456
24.41207 10.86109 10.55575 0.000150 0.003426 0.001703
2.51264 11.83793 10.37036 0.018756 0.005910 0.001370
3.79915 12.51920 11.41131 0.002622 -0.011723 0.010197
4.01629 12.47481 9.63057 0.003781 0.002787 0.004763
5.87066 8.58948 10.62534 -0.016428 -0.023291 0.009633
23.78229 9.03050 9.79412 0.001574 -0.005563 0.001226
4.14131 10.61562 10.59427 0.003267 0.004351 -0.012656
-----------------------------------------------------------------------------------
total drift: -0.012762 -0.018138 -0.007664
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7416339516 eV
energy without entropy= -111.7229266929 energy(sigma->0) = -111.73539820
d Force = 0.1682775E-04[-0.953E-05, 0.432E-04] d Energy =-0.1832652E-04 0.352E-04
d Force = 0.7333428E-01[ 0.734E-01, 0.733E-01] d Ewald = 0.7333428E-01 0.756E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 1) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1230348E-03 (-0.1347800E-02)
number of electron 54.0000010 magnetization 1.7417756
augmentation part 2.3908098 magnetization 0.1693410
free energy = -0.111741757325E+03 energy without entropy= -0.111723625471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7561976E-05 (-0.4621061E-04)
number of electron 54.0000011 magnetization 1.7415313
augmentation part 2.3921070 magnetization 0.1862289
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2668
0.2668
free energy = -0.111741764887E+03 energy without entropy= -0.111721351219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 3) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1197639E-04 (-0.7016868E-05)
number of electron 54.0000011 magnetization 1.7413791
augmentation part 2.3914069 magnetization 0.1795128
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5315
0.5315 0.5315
free energy = -0.111741752911E+03 energy without entropy= -0.111722351908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 4) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2945250E-04 (-0.3396416E-05)
number of electron 54.0000011 magnetization 1.7415978
augmentation part 2.3905059 magnetization 0.1675989
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
1.0598 0.4097 0.4097
free energy = -0.111741782363E+03 energy without entropy= -0.111723848749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2373717E-05 (-0.1781529E-05)
number of electron 54.0000011 magnetization 1.7415978
augmentation part 2.3905059 magnetization 0.1675989
free energy = -0.111741784737E+03 energy without entropy= -0.111722580010E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1279 3 -59.4006 4 -60.0123 5 -59.2669
6 -60.0914 7 -42.5420 8 -42.5515 9 -42.5567 10 -42.2559
11 -42.3219 12 -42.2291 13 -42.1622 14 -41.4894 15 -41.4804
16 -42.3492 17 -42.3641 18 -42.3418 19 -81.0659 20 -79.6952
21 -81.0944
E-fermi : -4.5623 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 -25.9285 1.00000
2 -25.4713 1.00000
3 -24.4492 1.00000
4 -19.3842 1.00000
5 -17.5386 1.00000
6 -17.1584 1.00000
7 -15.7175 1.00000
8 -14.7395 1.00000
9 -13.3711 1.00000
10 -12.2561 1.00000
11 -11.9367 1.00000
12 -11.4274 1.00000
13 -11.3443 1.00000
14 -11.1650 1.00000
15 -10.9353 1.00000
16 -10.7295 1.00000
17 -10.4032 1.00000
18 -10.3561 1.00000
19 -9.5440 1.00000
20 -9.0495 1.00000
21 -8.1874 1.00000
22 -7.8766 1.00000
23 -7.8123 1.00000
24 -7.3779 1.00000
25 -7.2638 1.00000
26 -6.4558 1.00000
27 -5.3944 1.00000
28 -4.6620 0.86934
29 -2.1148 -0.00000
30 -0.7160 -0.00000
31 -0.5882 -0.00000
32 -0.3317 -0.00000
33 -0.2236 -0.00000
34 -0.1077 -0.00000
35 -0.0767 -0.00000
36 0.1435 -0.00000
37 0.1690 -0.00000
38 0.2192 -0.00000
39 0.2732 -0.00000
40 0.3095 -0.00000
41 0.3523 -0.00000
42 0.3758 -0.00000
43 0.4394 -0.00000
44 0.4780 -0.00000
45 0.4960 -0.00000
46 0.5296 -0.00000
47 0.5697 -0.00000
48 0.5830 -0.00000
49 0.5997 -0.00000
50 0.6128 -0.00000
51 0.6444 -0.00000
52 0.6578 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8366 1.00000
2 -25.3809 1.00000
3 -23.5538 1.00000
4 -19.3428 1.00000
5 -17.5091 1.00000
6 -17.1380 1.00000
7 -15.3912 1.00000
8 -14.6687 1.00000
9 -13.2689 1.00000
10 -12.2066 1.00000
11 -11.8701 1.00000
12 -11.3748 1.00000
13 -11.3106 1.00000
14 -11.1278 1.00000
15 -10.9201 1.00000
16 -10.3515 1.00000
17 -10.2610 1.00000
18 -10.0796 1.00000
19 -9.1125 1.00000
20 -8.8664 1.00000
21 -8.0040 1.00000
22 -7.7899 1.00000
23 -7.7235 1.00000
24 -7.3346 1.00000
25 -7.1680 1.00000
26 -4.9891 1.00506
27 -4.4607 0.12560
28 -3.1510 -0.00000
29 -2.0492 -0.00000
30 -0.6274 -0.00000
31 -0.4855 -0.00000
32 -0.2817 -0.00000
33 -0.1586 -0.00000
34 -0.0736 -0.00000
35 0.0798 -0.00000
36 0.1587 -0.00000
37 0.1964 -0.00000
38 0.2742 -0.00000
39 0.2951 -0.00000
40 0.3500 -0.00000
41 0.3686 -0.00000
42 0.3924 -0.00000
43 0.4547 -0.00000
44 0.4720 -0.00000
45 0.4880 -0.00000
46 0.5348 -0.00000
47 0.5750 -0.00000
48 0.5790 -0.00000
49 0.5902 -0.00000
50 0.6328 -0.00000
51 0.6367 -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 38.437 -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 -0.009 -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 -0.004 -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 -0.023 -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 -1.664 -1.538 -1.671 0.652 0.491 0.662
-4.578 2.585 1.169 0.951 1.176 -0.414 -0.248 -0.422
-1.664 1.169 5.108 -0.441 -0.458 -1.624 0.144 0.219
-1.538 0.951 -0.441 2.596 -0.519 0.143 -0.584 0.170
-1.671 1.176 -0.458 -0.519 4.956 0.219 0.170 -1.547
0.652 -0.414 -1.624 0.143 0.219 0.543 -0.039 -0.090
0.491 -0.248 0.144 -0.584 0.170 -0.039 0.156 -0.048
0.662 -0.422 0.219 0.170 -1.547 -0.090 -0.048 0.509
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.014 -0.052 0.017 -0.012 -0.018 -0.010
-0.357 0.293 0.068 0.260 0.058 -0.002 -0.009 -0.003
0.014 0.068 0.156 0.156 0.056 -0.043 -0.002 -0.004
-0.052 0.260 0.156 0.561 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 1070.73976 1778.57552 187.92297 202.38391 -340.22004 -317.92608
Hartree 1716.93551 2179.59595 1043.32874 103.94433 -274.22331 -228.77539
E(xc) -214.41252 -213.33760 -214.33950 0.75741 0.00210 -0.32405
Local -3353.43628 -4497.67522 -1824.15499 -298.91466 611.67994 540.79674
n-local -86.14790 -84.22782 -95.24888 -1.82851 -3.10740 -1.51042
augment 13.18459 12.10621 16.49323 0.24472 0.64360 0.29440
Kinetic 848.91457 821.09557 881.67154 -6.54280 5.16571 7.39214
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2781111 -2.9232582 -3.3827457 0.0444007 -0.0593991 -0.0526519
in kB -0.4376763 -0.3902982 -0.4516465 0.0059282 -0.0079307 -0.0070298
external PRESSURE = -0.4265403 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.581E+02 -.815E+02 0.989E+02 0.588E+02 0.796E+02 -.658E+00 -.736E+00 0.194E+01 0.270E-02 0.386E-02 0.755E-02
-.452E+02 0.300E+02 0.776E+02 0.436E+02 -.317E+02 -.765E+02 0.153E+01 0.174E+01 -.105E+01 -.571E-02 -.357E-02 0.115E-01
-.125E+03 -.128E+03 0.163E+02 0.126E+03 0.128E+03 -.163E+02 -.662E+00 -.563E+00 -.220E-01 -.654E-02 -.624E-02 0.696E-02
0.676E+02 0.169E+03 -.791E+02 -.718E+02 -.174E+03 0.821E+02 0.411E+01 0.509E+01 -.298E+01 0.299E-02 0.865E-02 0.736E-03
-.507E+02 -.112E+03 0.110E+02 0.518E+02 0.117E+03 -.113E+02 -.111E+01 -.426E+01 0.338E+00 0.134E-01 0.259E-01 -.383E-02
0.112E+03 -.163E+03 0.166E+01 -.115E+03 0.169E+03 -.224E+01 0.301E+01 -.640E+01 0.573E+00 0.108E-01 -.767E-02 0.244E-02
-.130E+02 0.254E+02 0.703E+02 0.130E+02 -.280E+02 -.752E+02 -.224E-01 0.256E+01 0.494E+01 -.597E-03 0.705E-03 0.243E-02
-.460E+02 -.359E+02 0.457E+02 0.491E+02 0.381E+02 -.500E+02 -.309E+01 -.225E+01 0.424E+01 -.106E-02 -.421E-03 0.101E-02
-.240E+02 -.456E+02 -.478E+02 0.243E+02 0.483E+02 0.528E+02 -.276E+00 -.272E+01 -.502E+01 -.127E-02 -.230E-02 0.686E-03
-.281E+02 0.733E+02 -.186E+02 0.312E+02 -.781E+02 0.195E+02 -.305E+01 0.474E+01 -.862E+00 -.142E-03 0.135E-02 0.343E-03
0.278E+02 0.653E+01 -.707E+02 -.297E+02 -.472E+01 0.757E+02 0.192E+01 -.182E+01 -.496E+01 0.113E-02 0.231E-02 -.904E-03
0.579E+02 0.413E+02 0.287E+02 -.623E+02 -.426E+02 -.320E+02 0.445E+01 0.122E+01 0.328E+01 0.106E-02 0.103E-02 0.516E-03
-.596E+02 0.735E+01 0.682E+00 0.645E+02 -.877E+01 -.634E+00 -.488E+01 0.141E+01 -.472E-01 0.485E-02 0.200E-02 -.234E-03
0.593E+01 -.381E+02 0.530E+02 -.660E+01 0.406E+02 -.576E+02 0.662E+00 -.257E+01 0.462E+01 0.973E-03 0.384E-02 -.304E-02
0.492E+01 -.462E+02 -.456E+02 -.548E+01 0.495E+02 0.498E+02 0.556E+00 -.330E+01 -.416E+01 0.117E-02 0.452E-02 0.245E-02
0.776E+02 -.137E+02 0.778E+01 -.832E+02 0.132E+02 -.844E+01 0.564E+01 0.495E+00 0.661E+00 0.184E-02 -.104E-02 0.394E-03
0.542E+01 -.552E+02 -.557E+02 -.446E+01 0.581E+02 0.603E+02 -.967E+00 -.299E+01 -.464E+01 0.224E-02 -.160E-02 -.204E-03
-.240E+01 -.544E+02 0.514E+02 0.448E+01 0.572E+02 -.558E+02 -.208E+01 -.277E+01 0.441E+01 0.161E-02 -.194E-02 0.103E-02
-.155E+03 0.119E+03 0.517E+02 0.181E+03 -.127E+03 -.713E+02 -.258E+02 0.771E+01 0.196E+02 0.141E-02 0.197E-01 0.743E-02
0.129E+03 0.165E+03 -.136E+02 -.152E+03 -.200E+03 0.168E+02 0.226E+02 0.356E+02 -.317E+01 -.639E-02 -.984E-03 0.512E-03
0.140E+03 0.552E+02 -.210E+02 -.157E+03 -.835E+02 0.209E+02 0.169E+02 0.283E+02 -.306E-02 0.233E-01 -.478E-02 0.227E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.586E+02 -.178E+02 0.000E+00 -.142E-13 -.142E-13 0.188E+02 0.585E+02 0.177E+02 0.477E-01 0.434E-01 0.604E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74747 10.22610 10.71651 0.000066 -0.017196 -0.000659
6.81420 10.95269 9.36509 0.004443 0.029924 0.012879
7.54778 12.06226 9.53333 0.005092 -0.017295 -0.022028
5.02695 7.63074 11.27555 0.001935 0.015236 -0.006939
24.52234 10.16716 9.69237 0.005463 -0.022868 -0.002648
3.59945 11.93653 10.49760 -0.022413 0.003644 -0.005242
6.81627 10.44988 8.38874 0.002096 -0.011174 -0.003648
8.14060 12.49571 8.72213 -0.000749 -0.011776 0.003235
7.59563 12.58296 10.49422 -0.010932 0.011034 0.009127
5.61731 6.71898 11.44031 -0.000117 0.001215 -0.007519
4.65848 8.00087 12.24588 0.008740 -0.002351 -0.008531
4.16320 7.39557 10.63481 0.005459 0.010391 0.005334
25.60048 9.85729 9.70282 -0.003579 0.002970 0.000925
24.38957 10.71021 8.72956 -0.002970 0.005777 -0.007971
24.41189 10.86102 10.55565 -0.002714 0.009048 0.010008
2.51252 11.83814 10.37043 0.013367 0.006267 0.000103
3.79887 12.51859 11.41196 0.001628 -0.010853 0.008420
4.01627 12.47554 9.63095 0.000033 0.002723 0.008815
5.87051 8.58976 10.62568 -0.016797 -0.003934 0.014856
23.78262 9.03014 9.79416 0.005105 0.001794 0.001220
4.14110 10.61596 10.59324 0.006845 -0.002576 -0.009735
-----------------------------------------------------------------------------------
total drift: -0.007677 -0.016425 -0.005232
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7417847370 eV
energy without entropy= -111.7225800102 energy(sigma->0) = -111.73538316
d Force = 0.1027291E-03[ 0.720E-04, 0.133E-03] d Energy = 0.1507854E-03-0.481E-04
d Force = 0.3047242E-01[ 0.309E-01, 0.301E-01] d Ewald = 0.3047238E-01 0.363E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000151 1 .order -0.000103 -0.000133 -0.000072
(g-gl).g = 0.513E-03 g.g = 0.454E-03 gl.gl = 0.572E-03
g(Force) = 0.454E-03 g(Stress)= 0.000E+00 ortho =-0.487E-04
gamma = 0.89551
trial = 0.32514
opt step = 0.38347 (harmonic = 0.70645) maximal distance =0.00103831
next E = -111.741791 (d E = -0.00016)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2761752E-04 (-0.4151155E-04)
number of electron 54.0000010 magnetization 1.7416600
augmentation part 2.3910740 magnetization 0.1741168
free energy = -0.111741809981E+03 energy without entropy= -0.111723079749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7163835E-05 (-0.1082294E-05)
number of electron 54.0000010 magnetization 1.7416600
augmentation part 2.3910740 magnetization 0.1741168
free energy = -0.111741817145E+03 energy without entropy= -0.111722848053E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1281 3 -59.4008 4 -60.0123 5 -59.2668
6 -60.0912 7 -42.5420 8 -42.5521 9 -42.5567 10 -42.2561
11 -42.3224 12 -42.2294 13 -42.1619 14 -41.4890 15 -41.4810
16 -42.3491 17 -42.3637 18 -42.3413 19 -81.0635 20 -79.6948
21 -81.0944
E-fermi : -4.5622 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 -25.9276 1.00000
2 -25.4703 1.00000
3 -24.4488 1.00000
4 -19.3847 1.00000
5 -17.5383 1.00000
6 -17.1581 1.00000
7 -15.7174 1.00000
8 -14.7396 1.00000
9 -13.3706 1.00000
10 -12.2554 1.00000
11 -11.9370 1.00000
12 -11.4272 1.00000
13 -11.3442 1.00000
14 -11.1647 1.00000
15 -10.9352 1.00000
16 -10.7293 1.00000
17 -10.4031 1.00000
18 -10.3561 1.00000
19 -9.5437 1.00000
20 -9.0496 1.00000
21 -8.1871 1.00000
22 -7.8758 1.00000
23 -7.8122 1.00000
24 -7.3777 1.00000
25 -7.2632 1.00000
26 -6.4556 1.00000
27 -5.3942 1.00000
28 -4.6624 0.87052
29 -2.1147 -0.00000
30 -0.7175 -0.00000
31 -0.5899 -0.00000
32 -0.3331 -0.00000
33 -0.2285 -0.00000
34 -0.1117 -0.00000
35 -0.0783 -0.00000
36 0.1464 -0.00000
37 0.1717 -0.00000
38 0.2197 -0.00000
39 0.2751 -0.00000
40 0.3099 -0.00000
41 0.3594 -0.00000
42 0.3731 -0.00000
43 0.4347 -0.00000
44 0.4778 -0.00000
45 0.4903 -0.00000
46 0.5309 -0.00000
47 0.5723 -0.00000
48 0.5852 -0.00000
49 0.5994 -0.00000
50 0.6165 -0.00000
51 0.6470 -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 -25.8357 1.00000
2 -25.3799 1.00000
3 -23.5535 1.00000
4 -19.3433 1.00000
5 -17.5089 1.00000
6 -17.1376 1.00000
7 -15.3911 1.00000
8 -14.6688 1.00000
9 -13.2684 1.00000
10 -12.2059 1.00000
11 -11.8705 1.00000
12 -11.3746 1.00000
13 -11.3105 1.00000
14 -11.1275 1.00000
15 -10.9200 1.00000
16 -10.3515 1.00000
17 -10.2610 1.00000
18 -10.0794 1.00000
19 -9.1123 1.00000
20 -8.8664 1.00000
21 -8.0035 1.00000
22 -7.7892 1.00000
23 -7.7235 1.00000
24 -7.3345 1.00000
25 -7.1673 1.00000
26 -4.9891 1.00506
27 -4.4602 0.12442
28 -3.1515 -0.00000
29 -2.0492 -0.00000
30 -0.6248 -0.00000
31 -0.4842 -0.00000
32 -0.2794 -0.00000
33 -0.1556 -0.00000
34 -0.0716 -0.00000
35 0.0811 -0.00000
36 0.1551 -0.00000
37 0.1976 -0.00000
38 0.2715 -0.00000
39 0.2942 -0.00000
40 0.3441 -0.00000
41 0.3708 -0.00000
42 0.3930 -0.00000
43 0.4573 -0.00000
44 0.4715 -0.00000
45 0.4854 -0.00000
46 0.5321 -0.00000
47 0.5717 -0.00000
48 0.5768 -0.00000
49 0.5868 -0.00000
50 0.6285 -0.00000
51 0.6341 -0.00000
52 0.6747 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.009 -0.016 -0.015 -0.016
27.456 38.323 -0.012 -0.011 -0.012 -0.023 -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 1070.77274 1778.55125 187.90870 202.36968 -340.17750 -317.91942
Hartree 1716.91123 2179.63013 1043.36174 103.93768 -274.21674 -228.76457
E(xc) -214.41344 -213.33833 -214.34081 0.75725 0.00216 -0.32427
Local -3353.43529 -4497.69067 -1824.20521 -298.90533 611.63657 540.77124
n-local -86.13491 -84.22138 -95.23766 -1.83013 -3.10538 -1.50908
augment 13.18044 12.10380 16.49108 0.24593 0.64315 0.29453
Kinetic 848.89033 821.08744 881.67628 -6.52992 5.16122 7.39745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2847466 -2.9336178 -3.4017284 0.0451594 -0.0565242 -0.0541170
in kB -0.4385622 -0.3916813 -0.4541810 0.0060294 -0.0075468 -0.0072254
external PRESSURE = -0.4281415 kB Pullay stress = 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
-----------------------------------------------------------------------------------------------
-.982E+02 -.581E+02 -.815E+02 0.989E+02 0.588E+02 0.796E+02 -.663E+00 -.746E+00 0.192E+01 0.120E-02 0.348E-03 0.280E-02
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0.129E+03 0.165E+03 -.136E+02 -.152E+03 -.200E+03 0.168E+02 0.226E+02 0.356E+02 -.317E+01 -.409E-02 0.132E-02 0.150E-03
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-----------------------------------------------------------------------------------------------
-.188E+02 -.585E+02 -.177E+02 0.284E-13 -.284E-13 0.178E-13 0.188E+02 0.585E+02 0.177E+02 0.166E-01 0.162E-01 0.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74744 10.22626 10.71653 0.001292 -0.018876 0.002971
6.81421 10.95271 9.36511 0.002903 0.027011 0.011630
7.54783 12.06222 9.53328 0.003832 -0.016595 -0.019088
5.02690 7.63071 11.27559 0.004709 0.017484 -0.009179
24.52231 10.16716 9.69244 0.006276 -0.021808 -0.007905
3.59939 11.93656 10.49762 -0.020820 0.004300 -0.006497
6.81635 10.44974 8.38884 0.002199 -0.010660 -0.003729
8.14065 12.49553 8.72212 0.000919 -0.010373 0.001443
7.59551 12.58300 10.49414 -0.010717 0.011051 0.008678
5.61742 6.71905 11.44013 -0.000660 0.000022 -0.007010
4.65851 8.00072 12.24593 0.008239 -0.001814 -0.007301
4.16322 7.39569 10.63479 0.004065 0.009476 0.004966
25.60049 9.85729 9.70278 -0.004469 0.002871 0.001298
24.38958 10.71021 8.72954 -0.002816 0.005018 -0.006505
24.41186 10.86101 10.55564 -0.002767 0.010323 0.012380
2.51250 11.83818 10.37044 0.012202 0.006392 -0.000246
3.79882 12.51849 11.41208 0.001645 -0.010556 0.008160
4.01627 12.47567 9.63102 -0.000645 0.002611 0.009497
5.87049 8.58981 10.62574 -0.017051 -0.002024 0.014664
23.78268 9.03008 9.79417 0.004842 0.000136 0.001745
4.14106 10.61603 10.59305 0.006820 -0.003990 -0.009971
-----------------------------------------------------------------------------------
total drift: -0.006024 -0.017682 -0.004190
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7418171446 eV
energy without entropy= -111.7228480531 energy(sigma->0) = -111.73549411
d Force = 0.1197743E-04[ 0.110E-04, 0.129E-04] d Energy = 0.3240764E-04-0.204E-04
d Force = 0.5550344E-02[ 0.556E-02, 0.554E-02] d Ewald = 0.5550344E-02 0.421E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2307150E-04 (-0.1733840E-03)
number of electron 54.0000010 magnetization 1.7417652
augmentation part 2.3910212 magnetization 0.1736798
free energy = -0.111741833052E+03 energy without entropy= -0.111723159194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3126131E-05 (-0.4508627E-05)
number of electron 54.0000010 magnetization 1.7417652
augmentation part 2.3910212 magnetization 0.1736798
free energy = -0.111741836178E+03 energy without entropy= -0.111722739881E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
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6 -60.0911 7 -42.5416 8 -42.5538 9 -42.5559 10 -42.2565
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16 -42.3498 17 -42.3636 18 -42.3403 19 -81.0612 20 -79.6965
21 -81.0937
E-fermi : -4.5625 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
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2 -25.4689 1.00000
3 -24.4500 1.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8343 1.00000
2 -25.3785 1.00000
3 -23.5544 1.00000
4 -19.3439 1.00000
5 -17.5085 1.00000
6 -17.1372 1.00000
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10 -12.2047 1.00000
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24 -7.3341 1.00000
25 -7.1664 1.00000
26 -4.9903 1.00498
27 -4.4607 0.12493
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50 0.6285 -0.00000
51 0.6338 -0.00000
52 0.6757 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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27.456 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
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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 1070.83866 1778.50263 187.88023 202.34122 -340.09241 -317.90614
Hartree 1716.96318 2179.60309 1043.31399 103.92734 -274.18628 -228.75767
E(xc) -214.41397 -213.33860 -214.34139 0.75699 0.00262 -0.32438
Local -3353.55199 -4497.61995 -1824.11248 -298.86415 611.52931 540.76411
n-local -86.13999 -84.23260 -95.24069 -1.82696 -3.10833 -1.50570
augment 13.18103 12.10491 16.49098 0.24513 0.64329 0.29302
Kinetic 848.90208 821.10691 881.67546 -6.53230 5.15476 7.38505
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2768597 -2.9294735 -3.3897432 0.0472779 -0.0570350 -0.0517092
in kB -0.4375092 -0.3911280 -0.4525808 0.0063123 -0.0076150 -0.0069039
external PRESSURE = -0.4270727 kB Pullay stress = 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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0.593E+01 -.380E+02 0.530E+02 -.659E+01 0.406E+02 -.576E+02 0.661E+00 -.256E+01 0.462E+01 0.666E-03 0.241E-02 -.183E-02
0.493E+01 -.462E+02 -.456E+02 -.549E+01 0.495E+02 0.498E+02 0.556E+00 -.330E+01 -.416E+01 0.939E-03 0.308E-02 0.141E-02
0.776E+02 -.137E+02 0.778E+01 -.832E+02 0.132E+02 -.844E+01 0.565E+01 0.495E+00 0.661E+00 0.103E-02 -.883E-03 0.179E-03
0.543E+01 -.551E+02 -.557E+02 -.446E+01 0.581E+02 0.603E+02 -.967E+00 -.299E+01 -.464E+01 0.174E-02 -.920E-03 -.760E-04
-.240E+01 -.544E+02 0.514E+02 0.448E+01 0.572E+02 -.558E+02 -.208E+01 -.277E+01 0.441E+01 0.120E-02 -.150E-02 0.581E-03
-.155E+03 0.119E+03 0.516E+02 0.181E+03 -.127E+03 -.712E+02 -.258E+02 0.770E+01 0.196E+02 0.294E-02 0.135E-01 0.149E-02
0.129E+03 0.165E+03 -.136E+02 -.152E+03 -.200E+03 0.168E+02 0.226E+02 0.356E+02 -.316E+01 -.100E-01 0.634E-02 -.353E-03
0.140E+03 0.553E+02 -.208E+02 -.157E+03 -.836E+02 0.208E+02 0.169E+02 0.283E+02 0.236E-01 0.177E-01 -.742E-02 0.261E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.585E+02 -.178E+02 0.284E-13 0.156E-12 0.639E-13 0.188E+02 0.585E+02 0.177E+02 0.322E-01 0.359E-01 0.431E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74739 10.22658 10.71657 -0.000258 -0.026924 0.001958
6.81423 10.95276 9.36514 0.002355 0.023967 0.010704
7.54792 12.06215 9.53317 0.001708 -0.015495 -0.014322
5.02682 7.63065 11.27567 0.009944 0.021275 -0.013019
24.52226 10.16717 9.69259 0.008636 -0.025724 -0.013915
3.59928 11.93663 10.49766 -0.018434 0.006767 -0.007219
6.81649 10.44947 8.38904 0.002032 -0.010506 -0.003835
8.14076 12.49517 8.72210 0.003980 -0.007861 -0.001992
7.59529 12.58309 10.49398 -0.009673 0.011273 0.007716
5.61764 6.71918 11.43979 -0.001668 -0.002353 -0.005931
4.65856 8.00043 12.24603 0.007252 -0.001026 -0.004917
4.16326 7.39593 10.63476 0.001627 0.007682 0.004285
25.60052 9.85727 9.70272 -0.006430 0.003926 0.001439
24.38960 10.71019 8.72951 -0.002949 0.003397 -0.003271
24.41180 10.86098 10.55560 -0.003594 0.012198 0.015278
2.51246 11.83825 10.37046 0.010188 0.006614 -0.000671
3.79872 12.51827 11.41232 0.001392 -0.010229 0.007378
4.01626 12.47593 9.63115 -0.001945 0.002729 0.010785
5.87043 8.58991 10.62586 -0.016885 0.003154 0.015077
23.78280 9.02995 9.79418 0.005313 0.002652 0.001694
4.14098 10.61615 10.59268 0.007408 -0.005517 -0.007223
-----------------------------------------------------------------------------------
total drift: -0.005783 -0.017756 -0.003992
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7418361784 eV
energy without entropy= -111.7227398812 energy(sigma->0) = -111.73547075
d Force = 0.1761143E-04[ 0.132E-04, 0.221E-04] d Energy = 0.1903380E-04-0.142E-05
d Force = 0.1117720E-01[ 0.112E-01, 0.111E-01] d Ewald = 0.1117720E-01 0.235E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5980569E-05 (-0.6939026E-03)
number of electron 54.0000009 magnetization 1.7419903
augmentation part 2.3909085 magnetization 0.1719214
free energy = -0.111741839033E+03 energy without entropy= -0.111723385090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3103471E-05 (-0.2007675E-04)
number of electron 54.0000009 magnetization 1.7418897
augmentation part 2.3914545 magnetization 0.1791811
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3119
0.3119
free energy = -0.111741835929E+03 energy without entropy= -0.111722359438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3720124E-06 (-0.2050193E-05)
number of electron 54.0000009 magnetization 1.7418897
augmentation part 2.3914545 magnetization 0.1791811
free energy = -0.111741835557E+03 energy without entropy= -0.111722757274E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1277 3 -59.4002 4 -60.0108 5 -59.2680
6 -60.0908 7 -42.5411 8 -42.5571 9 -42.5549 10 -42.2574
11 -42.3252 12 -42.2318 13 -42.1608 14 -41.4870 15 -41.4862
16 -42.3511 17 -42.3635 18 -42.3388 19 -81.0581 20 -79.6962
21 -81.0934
E-fermi : -4.5633 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 -25.9244 1.00000
2 -25.4668 1.00000
3 -24.4495 1.00000
4 -19.3865 1.00000
5 -17.5375 1.00000
6 -17.1570 1.00000
7 -15.7180 1.00000
8 -14.7395 1.00000
9 -13.3687 1.00000
10 -12.2524 1.00000
11 -11.9387 1.00000
12 -11.4264 1.00000
13 -11.3446 1.00000
14 -11.1640 1.00000
15 -10.9359 1.00000
16 -10.7295 1.00000
17 -10.4021 1.00000
18 -10.3573 1.00000
19 -9.5449 1.00000
20 -9.0496 1.00000
21 -8.1863 1.00000
22 -7.8734 1.00000
23 -7.8116 1.00000
24 -7.3770 1.00000
25 -7.2611 1.00000
26 -6.4559 1.00000
27 -5.3959 1.00000
28 -4.6633 0.87003
29 -2.1136 -0.00000
30 -0.7157 -0.00000
31 -0.5875 -0.00000
32 -0.3310 -0.00000
33 -0.2232 -0.00000
34 -0.1066 -0.00000
35 -0.0765 -0.00000
36 0.1455 -0.00000
37 0.1723 -0.00000
38 0.2206 -0.00000
39 0.2754 -0.00000
40 0.3117 -0.00000
41 0.3575 -0.00000
42 0.3775 -0.00000
43 0.4425 -0.00000
44 0.4799 -0.00000
45 0.4986 -0.00000
46 0.5315 -0.00000
47 0.5735 -0.00000
48 0.5844 -0.00000
49 0.6008 -0.00000
50 0.6159 -0.00000
51 0.6466 -0.00000
52 0.6624 -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 -25.3765 1.00000
3 -23.5544 1.00000
4 -19.3451 1.00000
5 -17.5080 1.00000
6 -17.1365 1.00000
7 -15.3918 1.00000
8 -14.6685 1.00000
9 -13.2664 1.00000
10 -12.2029 1.00000
11 -11.8722 1.00000
12 -11.3739 1.00000
13 -11.3109 1.00000
14 -11.1267 1.00000
15 -10.9207 1.00000
16 -10.3505 1.00000
17 -10.2623 1.00000
18 -10.0792 1.00000
19 -9.1134 1.00000
20 -8.8662 1.00000
21 -8.0024 1.00000
22 -7.7867 1.00000
23 -7.7232 1.00000
24 -7.3336 1.00000
25 -7.1651 1.00000
26 -4.9904 1.00504
27 -4.4615 0.12493
28 -3.1530 -0.00000
29 -2.0480 -0.00000
30 -0.6263 -0.00000
31 -0.4860 -0.00000
32 -0.2824 -0.00000
33 -0.1596 -0.00000
34 -0.0751 -0.00000
35 0.0775 -0.00000
36 0.1540 -0.00000
37 0.1944 -0.00000
38 0.2700 -0.00000
39 0.2910 -0.00000
40 0.3443 -0.00000
41 0.3681 -0.00000
42 0.3889 -0.00000
43 0.4530 -0.00000
44 0.4684 -0.00000
45 0.4830 -0.00000
46 0.5281 -0.00000
47 0.5703 -0.00000
48 0.5736 -0.00000
49 0.5839 -0.00000
50 0.6273 -0.00000
51 0.6309 -0.00000
52 0.6750 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.000
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 -0.009 -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
9.160 -4.571 -1.656 -1.539 -1.670 0.649 0.492 0.662
-4.571 2.580 1.164 0.950 1.176 -0.412 -0.249 -0.422
-1.656 1.164 5.097 -0.443 -0.457 -1.620 0.144 0.218
-1.539 0.950 -0.443 2.594 -0.519 0.143 -0.584 0.169
-1.670 1.176 -0.457 -0.519 4.955 0.218 0.170 -1.547
0.649 -0.412 -1.620 0.143 0.218 0.541 -0.039 -0.090
0.492 -0.249 0.144 -0.584 0.170 -0.039 0.156 -0.048
0.662 -0.422 0.218 0.169 -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 0.018 -0.012 -0.018 -0.010
-0.357 0.291 0.067 0.258 0.057 -0.002 -0.009 -0.003
0.015 0.067 0.156 0.156 0.056 -0.043 -0.002 -0.004
-0.050 0.258 0.156 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 1070.97031 1778.40505 187.82350 202.28429 -339.92215 -317.87970
Hartree 1717.03508 2179.57911 1043.25046 103.90063 -274.10906 -228.76201
E(xc) -214.41485 -213.33904 -214.34280 0.75628 0.00360 -0.32493
Local -3353.74591 -4497.51355 -1823.98256 -298.77991 611.27227 540.79837
n-local -86.14607 -84.24886 -95.23995 -1.82043 -3.11856 -1.48947
augment 13.17926 12.10529 16.48885 0.24407 0.64584 0.28615
Kinetic 848.90435 821.13604 881.67212 -6.52919 5.16738 7.32840
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2736708 -2.9318168 -3.3862251 0.0557467 -0.0606727 -0.0431779
in kB -0.4370834 -0.3914409 -0.4521111 0.0074430 -0.0081007 -0.0057649
external PRESSURE = -0.4268785 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.580E+02 -.816E+02 0.989E+02 0.587E+02 0.797E+02 -.666E+00 -.768E+00 0.194E+01 0.933E-03 0.124E-03 0.711E-02
-.451E+02 0.300E+02 0.776E+02 0.436E+02 -.317E+02 -.765E+02 0.153E+01 0.173E+01 -.105E+01 -.658E-02 -.400E-02 0.770E-02
-.125E+03 -.128E+03 0.163E+02 0.126E+03 0.128E+03 -.163E+02 -.672E+00 -.563E+00 -.155E-01 -.548E-02 -.707E-03 0.842E-02
0.676E+02 0.169E+03 -.791E+02 -.717E+02 -.174E+03 0.821E+02 0.412E+01 0.510E+01 -.298E+01 0.480E-02 0.110E-01 -.100E-02
-.506E+02 -.112E+03 0.110E+02 0.517E+02 0.117E+03 -.113E+02 -.110E+01 -.427E+01 0.318E+00 0.109E-01 0.192E-01 -.127E-01
0.112E+03 -.163E+03 0.156E+01 -.115E+03 0.169E+03 -.213E+01 0.301E+01 -.640E+01 0.566E+00 0.109E-01 -.645E-02 0.432E-03
-.131E+02 0.255E+02 0.703E+02 0.131E+02 -.281E+02 -.752E+02 -.244E-01 0.257E+01 0.494E+01 -.830E-03 0.656E-03 0.954E-03
-.461E+02 -.359E+02 0.458E+02 0.492E+02 0.381E+02 -.500E+02 -.310E+01 -.225E+01 0.425E+01 -.587E-03 0.113E-02 0.220E-03
-.240E+02 -.456E+02 -.478E+02 0.242E+02 0.484E+02 0.528E+02 -.270E+00 -.272E+01 -.502E+01 -.598E-03 -.141E-02 0.131E-02
-.282E+02 0.733E+02 -.186E+02 0.312E+02 -.781E+02 0.194E+02 -.306E+01 0.474E+01 -.854E+00 0.154E-03 0.349E-03 0.781E-03
0.277E+02 0.655E+01 -.707E+02 -.297E+02 -.474E+01 0.757E+02 0.192E+01 -.181E+01 -.497E+01 0.684E-03 0.288E-02 -.326E-03
0.579E+02 0.413E+02 0.287E+02 -.623E+02 -.425E+02 -.320E+02 0.445E+01 0.122E+01 0.328E+01 0.236E-03 0.519E-03 -.106E-03
-.596E+02 0.734E+01 0.711E+00 0.644E+02 -.875E+01 -.666E+00 -.488E+01 0.141E+01 -.437E-01 0.306E-02 0.184E-02 -.294E-03
0.592E+01 -.380E+02 0.530E+02 -.659E+01 0.406E+02 -.576E+02 0.659E+00 -.256E+01 0.461E+01 0.403E-03 0.244E-02 -.220E-02
0.493E+01 -.462E+02 -.456E+02 -.550E+01 0.495E+02 0.498E+02 0.557E+00 -.330E+01 -.416E+01 0.149E-02 0.346E-02 0.125E-02
0.776E+02 -.137E+02 0.778E+01 -.832E+02 0.132E+02 -.844E+01 0.565E+01 0.495E+00 0.662E+00 0.100E-02 -.127E-02 0.417E-04
0.543E+01 -.551E+02 -.557E+02 -.446E+01 0.581E+02 0.604E+02 -.967E+00 -.299E+01 -.465E+01 0.237E-02 -.821E-03 -.991E-04
-.241E+01 -.544E+02 0.514E+02 0.449E+01 0.572E+02 -.558E+02 -.208E+01 -.277E+01 0.441E+01 0.162E-02 -.200E-02 0.422E-03
-.155E+03 0.119E+03 0.515E+02 0.181E+03 -.127E+03 -.711E+02 -.258E+02 0.770E+01 0.196E+02 0.417E-02 0.164E-01 -.118E-02
0.129E+03 0.165E+03 -.136E+02 -.152E+03 -.200E+03 0.167E+02 0.226E+02 0.356E+02 -.315E+01 -.153E-01 0.109E-01 -.128E-02
0.140E+03 0.554E+02 -.206E+02 -.157E+03 -.837E+02 0.205E+02 0.169E+02 0.283E+02 0.590E-01 0.222E-01 -.138E-01 0.423E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.585E+02 -.178E+02 0.000E+00 -.853E-13 -.604E-13 0.187E+02 0.585E+02 0.178E+02 0.354E-01 0.404E-01 0.518E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74730 10.22721 10.71666 -0.007558 -0.040603 0.001931
6.81428 10.95285 9.36521 0.000881 0.016881 0.008572
7.54812 12.06201 9.53295 -0.002350 -0.013636 -0.005141
5.02666 7.63052 11.27582 0.020718 0.028843 -0.020833
24.52216 10.16719 9.69288 0.013201 -0.030548 -0.022329
3.59907 11.93677 10.49774 -0.013495 0.011115 -0.008725
6.81679 10.44892 8.38943 0.002151 -0.010333 -0.003778
8.14098 12.49445 8.72206 0.010691 -0.003108 -0.008994
7.59484 12.58326 10.49367 -0.007671 0.011767 0.005953
5.61809 6.71946 11.43910 -0.003070 -0.007032 -0.004101
4.65866 7.99985 12.24622 0.005686 0.000425 0.000039
4.16335 7.39641 10.63470 -0.003070 0.004313 0.002844
25.60058 9.85723 9.70260 -0.009706 0.005625 0.000605
24.38963 10.71016 8.72943 -0.002196 -0.000317 0.002230
24.41168 10.86093 10.55553 -0.005044 0.016784 0.020706
2.51238 11.83840 10.37051 0.006545 0.006968 -0.001470
3.79853 12.51783 11.41279 0.001065 -0.009816 0.006160
4.01624 12.47645 9.63143 -0.004292 0.002867 0.013955
5.87033 8.59011 10.62610 -0.018098 0.014855 0.018690
23.78303 9.02969 9.79421 0.007012 0.004294 0.001116
4.14082 10.61640 10.59194 0.008599 -0.009343 -0.007430
-----------------------------------------------------------------------------------
total drift: -0.010606 -0.017101 -0.004488
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7418355573 eV
energy without entropy= -111.7227572741 energy(sigma->0) = -111.73547613
d Force = 0.1409848E-04[ 0.189E-05, 0.263E-04] d Energy =-0.6210453E-06 0.147E-04
d Force = 0.2266058E-01[ 0.229E-01, 0.225E-01] d Ewald = 0.2266056E-01 0.195E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8014441E-04 (-0.2196033E-02)
number of electron 54.0000008 magnetization 1.7418781
augmentation part 2.3913621 magnetization 0.1748686
free energy = -0.111741916074E+03 energy without entropy= -0.111723123447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3519064E-04 (-0.5390493E-04)
number of electron 54.0000008 magnetization 1.7417885
augmentation part 2.3915656 magnetization 0.1764788
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8105
0.8105
free energy = -0.111741951264E+03 energy without entropy= -0.111722962248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4787594E-05 (-0.2745683E-05)
number of electron 54.0000008 magnetization 1.7417885
augmentation part 2.3915656 magnetization 0.1764788
free energy = -0.111741946477E+03 energy without entropy= -0.111723464819E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1274 3 -59.3982 4 -60.0105 5 -59.2673
6 -60.0912 7 -42.5366 8 -42.5582 9 -42.5497 10 -42.2543
11 -42.3242 12 -42.2315 13 -42.1636 14 -41.4869 15 -41.4732
16 -42.3574 17 -42.3630 18 -42.3414 19 -81.0643 20 -79.6918
21 -81.0931
E-fermi : -4.5630 XC(G=0): -0.2786 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9279 1.00000
2 -25.4707 1.00000
3 -24.4499 1.00000
4 -19.3898 1.00000
5 -17.5402 1.00000
6 -17.1586 1.00000
7 -15.7141 1.00000
8 -14.7363 1.00000
9 -13.3692 1.00000
10 -12.2554 1.00000
11 -11.9395 1.00000
12 -11.4279 1.00000
13 -11.3471 1.00000
14 -11.1658 1.00000
15 -10.9380 1.00000
16 -10.7292 1.00000
17 -10.4032 1.00000
18 -10.3527 1.00000
19 -9.5433 1.00000
20 -9.0486 1.00000
21 -8.1868 1.00000
22 -7.8736 1.00000
23 -7.8130 1.00000
24 -7.3788 1.00000
25 -7.2624 1.00000
26 -6.4514 1.00000
27 -5.3916 1.00000
28 -4.6638 0.87225
29 -2.1096 -0.00000
30 -0.7172 -0.00000
31 -0.5900 -0.00000
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51 0.6551 -0.00000
52 0.6694 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8362 1.00000
2 -25.3804 1.00000
3 -23.5565 1.00000
4 -19.3484 1.00000
5 -17.5107 1.00000
6 -17.1381 1.00000
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12 -11.3757 1.00000
13 -11.3131 1.00000
14 -11.1286 1.00000
15 -10.9228 1.00000
16 -10.3514 1.00000
17 -10.2574 1.00000
18 -10.0800 1.00000
19 -9.1124 1.00000
20 -8.8651 1.00000
21 -8.0033 1.00000
22 -7.7875 1.00000
23 -7.7244 1.00000
24 -7.3352 1.00000
25 -7.1666 1.00000
26 -4.9871 1.00532
27 -4.4603 0.12244
28 -3.1548 -0.00000
29 -2.0438 -0.00000
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49 0.5830 -0.00000
50 0.6244 -0.00000
51 0.6301 -0.00000
52 0.6664 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.016 -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 15.168 -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 -4.575 -1.663 -1.539 -1.671 0.651 0.492 0.662
-4.575 2.583 1.169 0.951 1.176 -0.414 -0.249 -0.422
-1.663 1.169 5.104 -0.443 -0.457 -1.622 0.145 0.219
-1.539 0.951 -0.443 2.594 -0.516 0.144 -0.584 0.168
-1.671 1.176 -0.457 -0.516 4.956 0.218 0.169 -1.547
0.651 -0.414 -1.622 0.144 0.218 0.542 -0.039 -0.090
0.492 -0.249 0.145 -0.584 0.169 -0.039 0.156 -0.048
0.662 -0.422 0.219 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 0.138 -0.005 -0.050 -0.004
0.017 0.058 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 1071.35386 1778.69779 187.51902 202.43119 -340.04286 -317.81133
Hartree 1717.18165 2179.77538 1043.33947 103.86068 -274.13126 -228.70579
E(xc) -214.42054 -213.34537 -214.35024 0.75630 0.00425 -0.32675
Local -3354.21211 -4497.98325 -1823.88446 -298.85328 611.35602 540.70634
n-local -86.13624 -84.22578 -95.22487 -1.82933 -3.12313 -1.46461
augment 13.17406 12.10175 16.48754 0.24549 0.65005 0.27808
Kinetic 848.88488 821.13996 881.71652 -6.50872 5.21230 7.28119
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2302955 -2.8953692 -3.4528726 0.1023367 -0.0746263 -0.0428801
in kB -0.4312922 -0.3865746 -0.4610095 0.0136635 -0.0099637 -0.0057251
external PRESSURE = -0.4262921 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.581E+02 -.816E+02 0.989E+02 0.588E+02 0.797E+02 -.667E+00 -.765E+00 0.190E+01 -.121E-02 -.329E-02 -.338E-02
-.450E+02 0.300E+02 0.776E+02 0.434E+02 -.317E+02 -.765E+02 0.153E+01 0.171E+01 -.106E+01 0.254E-02 -.163E-02 -.114E-01
-.125E+03 -.128E+03 0.163E+02 0.126E+03 0.128E+03 -.163E+02 -.676E+00 -.548E+00 -.445E-02 0.672E-02 0.126E-01 0.613E-03
0.677E+02 0.169E+03 -.791E+02 -.718E+02 -.174E+03 0.821E+02 0.412E+01 0.510E+01 -.298E+01 -.429E-02 -.989E-02 0.317E-02
-.506E+02 -.112E+03 0.109E+02 0.517E+02 0.117E+03 -.113E+02 -.111E+01 -.425E+01 0.319E+00 -.136E-01 -.184E-01 -.353E-02
0.112E+03 -.163E+03 0.147E+01 -.115E+03 0.169E+03 -.204E+01 0.303E+01 -.640E+01 0.567E+00 -.261E-02 0.359E-02 -.242E-02
-.131E+02 0.255E+02 0.702E+02 0.131E+02 -.281E+02 -.752E+02 -.261E-01 0.257E+01 0.493E+01 0.178E-03 0.605E-04 -.247E-02
-.461E+02 -.358E+02 0.458E+02 0.492E+02 0.381E+02 -.501E+02 -.310E+01 -.225E+01 0.425E+01 0.311E-03 0.227E-02 -.364E-03
-.239E+02 -.457E+02 -.478E+02 0.242E+02 0.484E+02 0.528E+02 -.264E+00 -.272E+01 -.501E+01 0.189E-02 0.112E-02 -.523E-03
-.282E+02 0.733E+02 -.185E+02 0.313E+02 -.781E+02 0.194E+02 -.306E+01 0.474E+01 -.849E+00 -.906E-03 -.128E-02 0.106E-02
0.277E+02 0.661E+01 -.708E+02 -.296E+02 -.480E+01 0.757E+02 0.192E+01 -.181E+01 -.497E+01 -.109E-02 -.101E-02 0.250E-03
0.579E+02 0.413E+02 0.287E+02 -.624E+02 -.425E+02 -.320E+02 0.445E+01 0.121E+01 0.328E+01 -.772E-03 -.199E-02 0.226E-03
-.596E+02 0.732E+01 0.714E+00 0.645E+02 -.873E+01 -.671E+00 -.488E+01 0.141E+01 -.436E-01 -.413E-02 -.126E-02 0.436E-03
0.593E+01 -.380E+02 0.529E+02 -.659E+01 0.406E+02 -.576E+02 0.659E+00 -.256E+01 0.461E+01 -.149E-02 -.308E-02 0.268E-02
0.495E+01 -.462E+02 -.456E+02 -.551E+01 0.495E+02 0.497E+02 0.558E+00 -.330E+01 -.415E+01 -.306E-03 -.406E-02 -.343E-02
0.776E+02 -.137E+02 0.777E+01 -.833E+02 0.132E+02 -.844E+01 0.566E+01 0.497E+00 0.662E+00 -.239E-02 -.259E-03 -.410E-03
0.543E+01 -.551E+02 -.558E+02 -.446E+01 0.580E+02 0.604E+02 -.969E+00 -.298E+01 -.465E+01 -.557E-03 0.216E-02 0.145E-03
-.244E+01 -.545E+02 0.514E+02 0.452E+01 0.573E+02 -.558E+02 -.209E+01 -.278E+01 0.441E+01 -.207E-03 0.429E-03 -.164E-02
-.155E+03 0.119E+03 0.515E+02 0.181E+03 -.126E+03 -.710E+02 -.258E+02 0.769E+01 0.196E+02 0.153E-01 -.349E-01 -.266E-01
0.129E+03 0.165E+03 -.136E+02 -.152E+03 -.200E+03 0.167E+02 0.226E+02 0.356E+02 -.316E+01 -.115E-01 0.781E-02 -.227E-02
0.140E+03 0.553E+02 -.203E+02 -.157E+03 -.836E+02 0.202E+02 0.169E+02 0.283E+02 0.115E+00 -.194E-01 -.491E-02 0.261E-01
-----------------------------------------------------------------------------------------------
-.187E+02 -.585E+02 -.177E+02 -.568E-13 -.853E-13 0.000E+00 0.187E+02 0.585E+02 0.178E+02 -.375E-01 -.559E-01 -.237E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74702 10.22724 10.71681 -0.004077 -0.020330 0.004589
6.81435 10.95330 9.36547 -0.020040 -0.029635 -0.008194
7.54832 12.06156 9.53257 0.010072 0.023306 0.019258
5.02685 7.63092 11.27561 0.018029 0.012319 -0.012593
24.52228 10.16662 9.69282 0.003297 0.008022 -0.007529
3.59851 11.93716 10.49767 0.011029 0.001709 0.002368
6.81722 10.44800 8.38988 0.002241 -0.002609 0.007698
8.14148 12.49344 8.72184 0.014796 -0.000072 -0.012886
7.59411 12.58372 10.49337 -0.005002 0.006282 -0.006852
5.61861 6.71968 11.43812 -0.007291 -0.003555 -0.004803
4.65891 7.99910 12.24648 0.005963 0.002240 0.001253
4.16341 7.39712 10.63467 -0.005300 0.002798 0.000959
25.60047 9.85729 9.70245 0.001948 0.001481 -0.000283
24.38963 10.71012 8.72937 -0.000357 -0.005956 0.003947
24.41141 10.86119 10.55585 -0.000954 0.004705 0.005420
2.51240 11.83873 10.37055 -0.009190 0.005240 -0.004316
3.79829 12.51707 11.41353 -0.000530 -0.009720 0.001837
4.01613 12.47720 9.63206 -0.004237 0.007254 0.009913
5.86983 8.59067 10.62679 -0.007139 0.012787 0.006884
23.78348 9.02944 9.79427 -0.003462 -0.011484 -0.001112
4.14079 10.61654 10.59082 0.000204 -0.004783 -0.005556
-----------------------------------------------------------------------------------
total drift: -0.014071 -0.019154 -0.002624
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7419464768 eV
energy without entropy= -111.7234648186 energy(sigma->0) = -111.73578592
d Force = 0.1139734E-03[ 0.453E-04, 0.183E-03] d Energy = 0.1109195E-03 0.305E-05
d Force =-0.3718246E+00[-0.371E+00,-0.372E+00] d Ewald =-0.3718246E+00 0.767E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000111 1 .order -0.000114 -0.000183 -0.000045
(g-gl).g = 0.341E-03 g.g = 0.443E-03 gl.gl = 0.454E-03
g(Force) = 0.443E-03 g(Stress)= 0.000E+00 ortho = 0.810E-05
gamma = 0.75213
trial = 0.40680
opt step = 0.54080 (harmonic = 0.54080) maximal distance =0.00098714
next E = -111.741957 (d E = -0.00012)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9917364E-05 (-0.2368768E-03)
number of electron 54.0000007 magnetization 1.7418572
augmentation part 2.3915862 magnetization 0.1756945
free energy = -0.111741961182E+03 energy without entropy= -0.111723030018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5677252E-06 (-0.5410759E-05)
number of electron 54.0000007 magnetization 1.7418572
augmentation part 2.3915862 magnetization 0.1756945
free energy = -0.111741961749E+03 energy without entropy= -0.111722794332E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1265 3 -59.3976 4 -60.0107 5 -59.2681
6 -60.0905 7 -42.5350 8 -42.5583 9 -42.5480 10 -42.2533
11 -42.3239 12 -42.2314 13 -42.1651 14 -41.4880 15 -41.4691
16 -42.3589 17 -42.3624 18 -42.3421 19 -81.0653 20 -79.6953
21 -81.0915
E-fermi : -4.5636 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 -25.9282 1.00000
2 -25.4711 1.00000
3 -24.4534 1.00000
4 -19.3904 1.00000
5 -17.5406 1.00000
6 -17.1587 1.00000
7 -15.7141 1.00000
8 -14.7351 1.00000
9 -13.3688 1.00000
10 -12.2557 1.00000
11 -11.9393 1.00000
12 -11.4280 1.00000
13 -11.3475 1.00000
14 -11.1661 1.00000
15 -10.9384 1.00000
16 -10.7309 1.00000
17 -10.4033 1.00000
18 -10.3525 1.00000
19 -9.5456 1.00000
20 -9.0478 1.00000
21 -8.1865 1.00000
22 -7.8732 1.00000
23 -7.8127 1.00000
24 -7.3790 1.00000
25 -7.2621 1.00000
26 -6.4531 1.00000
27 -5.3933 1.00000
28 -4.6632 0.86906
29 -2.1080 -0.00000
30 -0.7180 -0.00000
31 -0.5900 -0.00000
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33 -0.2290 -0.00000
34 -0.1121 -0.00000
35 -0.0761 -0.00000
36 0.1489 -0.00000
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40 0.3116 -0.00000
41 0.3630 -0.00000
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46 0.5364 -0.00000
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48 0.5888 -0.00000
49 0.5946 -0.00000
50 0.6234 -0.00000
51 0.6515 -0.00000
52 0.6687 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8365 1.00000
2 -25.3807 1.00000
3 -23.5597 1.00000
4 -19.3490 1.00000
5 -17.5111 1.00000
6 -17.1382 1.00000
7 -15.3879 1.00000
8 -14.6641 1.00000
9 -13.2669 1.00000
10 -12.2062 1.00000
11 -11.8729 1.00000
12 -11.3758 1.00000
13 -11.3134 1.00000
14 -11.1289 1.00000
15 -10.9232 1.00000
16 -10.3513 1.00000
17 -10.2570 1.00000
18 -10.0813 1.00000
19 -9.1145 1.00000
20 -8.8641 1.00000
21 -8.0031 1.00000
22 -7.7873 1.00000
23 -7.7241 1.00000
24 -7.3352 1.00000
25 -7.1663 1.00000
26 -4.9885 1.00524
27 -4.4621 0.12570
28 -3.1539 -0.00000
29 -2.0421 -0.00000
30 -0.6231 -0.00000
31 -0.4806 -0.00000
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48 0.5820 -0.00000
49 0.5872 -0.00000
50 0.6270 -0.00000
51 0.6334 -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 0.011 -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 -0.016 -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
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-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
9.169 -4.577 -1.669 -1.539 -1.671 0.653 0.492 0.662
-4.577 2.584 1.172 0.951 1.176 -0.415 -0.249 -0.422
-1.669 1.172 5.109 -0.444 -0.457 -1.624 0.145 0.219
-1.539 0.951 -0.444 2.594 -0.514 0.144 -0.584 0.167
-1.671 1.176 -0.457 -0.514 4.955 0.218 0.168 -1.547
0.653 -0.415 -1.624 0.144 0.218 0.543 -0.039 -0.090
0.492 -0.249 0.145 -0.584 0.168 -0.039 0.156 -0.047
0.662 -0.422 0.219 0.167 -1.547 -0.090 -0.047 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 0.057 -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 0.138 -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
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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 1071.48009 1778.79410 187.41881 202.47964 -340.08279 -317.78874
Hartree 1717.36306 2179.69251 1043.21478 103.86056 -274.14449 -228.67029
E(xc) -214.42167 -213.34657 -214.35086 0.75659 0.00491 -0.32711
Local -3354.52882 -4497.97341 -1823.59777 -298.85629 611.42180 540.64543
n-local -86.17208 -84.24749 -95.25028 -1.82310 -3.12569 -1.46747
augment 13.18430 12.10800 16.49250 0.24159 0.65010 0.27727
Kinetic 848.96056 821.18441 881.71148 -6.53867 5.20122 7.27819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1904254 -2.8442920 -3.4171834 0.1203230 -0.0749451 -0.0527120
in kB -0.4259689 -0.3797550 -0.4562445 0.0160649 -0.0100063 -0.0070378
external PRESSURE = -0.4206561 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.582E+02 -.817E+02 0.989E+02 0.589E+02 0.798E+02 -.648E+00 -.742E+00 0.194E+01 0.299E-02 0.117E-02 0.650E-02
-.449E+02 0.300E+02 0.775E+02 0.434E+02 -.318E+02 -.765E+02 0.153E+01 0.170E+01 -.106E+01 -.833E-02 -.908E-02 0.952E-02
-.125E+03 -.128E+03 0.163E+02 0.126E+03 0.128E+03 -.163E+02 -.676E+00 -.544E+00 -.119E-02 -.524E-02 -.222E-02 0.854E-02
0.677E+02 0.169E+03 -.791E+02 -.718E+02 -.174E+03 0.821E+02 0.412E+01 0.510E+01 -.298E+01 0.467E-02 0.808E-02 -.233E-03
-.506E+02 -.113E+03 0.109E+02 0.517E+02 0.117E+03 -.113E+02 -.111E+01 -.425E+01 0.319E+00 0.113E-01 0.285E-01 -.278E-02
0.112E+03 -.163E+03 0.144E+01 -.115E+03 0.169E+03 -.200E+01 0.303E+01 -.640E+01 0.568E+00 0.130E-01 -.944E-02 0.286E-02
-.131E+02 0.255E+02 0.702E+02 0.131E+02 -.281E+02 -.751E+02 -.269E-01 0.257E+01 0.492E+01 -.926E-03 0.420E-03 0.255E-02
-.461E+02 -.358E+02 0.458E+02 0.492E+02 0.381E+02 -.501E+02 -.310E+01 -.225E+01 0.425E+01 -.128E-02 0.192E-03 0.109E-02
-.239E+02 -.457E+02 -.477E+02 0.242E+02 0.484E+02 0.527E+02 -.262E+00 -.272E+01 -.501E+01 -.103E-02 -.240E-02 0.631E-03
-.282E+02 0.733E+02 -.185E+02 0.313E+02 -.781E+02 0.194E+02 -.306E+01 0.474E+01 -.848E+00 -.190E-03 0.186E-02 0.350E-03
0.277E+02 0.662E+01 -.708E+02 -.296E+02 -.482E+01 0.757E+02 0.192E+01 -.181E+01 -.497E+01 0.126E-02 0.233E-02 -.134E-02
0.579E+02 0.413E+02 0.287E+02 -.624E+02 -.425E+02 -.320E+02 0.445E+01 0.121E+01 0.328E+01 0.153E-02 0.958E-03 0.479E-03
-.596E+02 0.731E+01 0.716E+00 0.645E+02 -.872E+01 -.673E+00 -.488E+01 0.141E+01 -.434E-01 0.511E-02 0.191E-02 -.237E-04
0.593E+01 -.380E+02 0.529E+02 -.660E+01 0.406E+02 -.575E+02 0.659E+00 -.256E+01 0.461E+01 0.657E-03 0.389E-02 -.276E-02
0.496E+01 -.462E+02 -.456E+02 -.552E+01 0.495E+02 0.497E+02 0.558E+00 -.329E+01 -.415E+01 0.128E-02 0.371E-02 0.131E-02
0.776E+02 -.137E+02 0.777E+01 -.833E+02 0.132E+02 -.844E+01 0.566E+01 0.497E+00 0.662E+00 0.157E-02 -.138E-02 0.356E-03
0.542E+01 -.550E+02 -.558E+02 -.446E+01 0.580E+02 0.604E+02 -.969E+00 -.298E+01 -.465E+01 0.248E-02 -.138E-02 -.384E-03
-.245E+01 -.545E+02 0.513E+02 0.453E+01 0.573E+02 -.557E+02 -.209E+01 -.278E+01 0.441E+01 0.194E-02 -.218E-02 0.646E-03
-.155E+03 0.119E+03 0.514E+02 0.181E+03 -.126E+03 -.710E+02 -.258E+02 0.768E+01 0.196E+02 0.155E-01 0.471E-02 -.957E-02
0.129E+03 0.165E+03 -.136E+02 -.152E+03 -.200E+03 0.168E+02 0.226E+02 0.356E+02 -.316E+01 -.130E-01 -.399E-03 -.116E-02
0.140E+03 0.553E+02 -.202E+02 -.157E+03 -.836E+02 0.201E+02 0.169E+02 0.283E+02 0.141E+00 0.192E-01 -.348E-02 0.334E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.586E+02 -.179E+02 -.114E-12 -.284E-13 -.284E-13 0.188E+02 0.585E+02 0.178E+02 0.524E-01 0.258E-01 0.499E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74693 10.22725 10.71685 -0.008437 -0.018358 -0.004309
6.81438 10.95345 9.36556 -0.025181 -0.043446 -0.011783
7.54839 12.06141 9.53244 0.015302 0.037031 0.027614
5.02691 7.63105 11.27554 0.015875 0.005683 -0.008563
24.52233 10.16643 9.69280 0.002231 0.011967 -0.003975
3.59833 11.93729 10.49765 0.019346 -0.000495 0.006311
6.81736 10.44770 8.39002 0.001329 -0.001286 0.011494
8.14165 12.49311 8.72176 0.015753 0.000869 -0.014109
7.59386 12.58387 10.49328 -0.004028 0.004276 -0.011753
5.61878 6.71975 11.43780 -0.009198 -0.002354 -0.004777
4.65899 7.99886 12.24656 0.005643 0.002243 0.001322
4.16343 7.39736 10.63466 -0.006288 0.002162 0.000462
25.60043 9.85731 9.70240 0.004247 0.002257 0.000211
24.38963 10.71010 8.72935 -0.001016 -0.007985 0.007156
24.41133 10.86128 10.55595 -0.000423 -0.000445 -0.001017
2.51240 11.83884 10.37056 -0.015382 0.004406 -0.005225
3.79821 12.51682 11.41377 -0.001622 -0.009584 0.000347
4.01610 12.47744 9.63227 -0.004293 0.008581 0.008336
5.86967 8.59085 10.62701 -0.001574 0.015251 0.006044
23.78363 9.02935 9.79429 -0.002342 -0.007693 -0.000982
4.14078 10.61659 10.59045 0.000059 -0.003081 -0.002801
-----------------------------------------------------------------------------------
total drift: -0.009100 -0.017353 -0.004411
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7419617495 eV
energy without entropy= -111.7227943315 energy(sigma->0) = -111.73557261
d Force = 0.8260385E-05[ 0.161E-05, 0.149E-04] d Energy = 0.1527268E-04-0.701E-05
d Force =-0.1223229E+00[-0.122E+00,-0.122E+00] d Ewald =-0.1223229E+00-0.221E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2332857E-04 (-0.2414954E-02)
number of electron 54.0000005 magnetization 1.7420179
augmentation part 2.3912284 magnetization 0.1708116
free energy = -0.111741984510E+03 energy without entropy= -0.111723850679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4803009E-04 (-0.7596415E-04)
number of electron 54.0000005 magnetization 1.7418208
augmentation part 2.3924508 magnetization 0.1805542
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4325
0.4325
free energy = -0.111742032540E+03 energy without entropy= -0.111722346979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2102374E-04 (-0.7553227E-05)
number of electron 54.0000005 magnetization 1.7415595
augmentation part 2.3921732 magnetization 0.1800630
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5920
0.5920 0.5920
free energy = -0.111742053564E+03 energy without entropy= -0.111722676636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2341600E-04 (-0.5267428E-05)
number of electron 54.0000005 magnetization 1.7417243
augmentation part 2.3909778 magnetization 0.1659529
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4780
0.6639 0.3851 0.3851
free energy = -0.111742030148E+03 energy without entropy= -0.111724392660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1172105E-04 (-0.2115447E-05)
number of electron 54.0000005 magnetization 1.7417387
augmentation part 2.3917051 magnetization 0.1744559
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5124
0.6266 0.6266 0.3982 0.3982
free energy = -0.111742018427E+03 energy without entropy= -0.111723295309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3020921E-04 (-0.1020764E-05)
number of electron 54.0000005 magnetization 1.7416812
augmentation part 2.3918865 magnetization 0.1766222
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0456
1.8512 1.8512 0.7548 0.3853 0.3853
free energy = -0.111742048636E+03 energy without entropy= -0.111723062641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2714619E-05 (-0.3115602E-05)
number of electron 54.0000005 magnetization 1.7416812
augmentation part 2.3918865 magnetization 0.1766222
free energy = -0.111742051351E+03 energy without entropy= -0.111723348678E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1252 3 -59.3972 4 -60.0126 5 -59.2672
6 -60.0902 7 -42.5389 8 -42.5569 9 -42.5553 10 -42.2532
11 -42.3216 12 -42.2297 13 -42.1660 14 -41.4824 15 -41.4680
16 -42.3568 17 -42.3645 18 -42.3452 19 -81.0735 20 -79.6934
21 -81.0911
E-fermi : -4.5624 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 -25.9346 1.00000
2 -25.4773 1.00000
3 -24.4519 1.00000
4 -19.3829 1.00000
5 -17.5434 1.00000
6 -17.1605 1.00000
7 -15.7126 1.00000
8 -14.7376 1.00000
9 -13.3714 1.00000
10 -12.2606 1.00000
11 -11.9383 1.00000
12 -11.4300 1.00000
13 -11.3481 1.00000
14 -11.1690 1.00000
15 -10.9400 1.00000
16 -10.7305 1.00000
17 -10.4015 1.00000
18 -10.3494 1.00000
19 -9.5443 1.00000
20 -9.0505 1.00000
21 -8.1890 1.00000
22 -7.8745 1.00000
23 -7.8127 1.00000
24 -7.3759 1.00000
25 -7.2641 1.00000
26 -6.4525 1.00000
27 -5.3917 1.00000
28 -4.6629 0.87131
29 -2.1120 -0.00000
30 -0.7220 -0.00000
31 -0.5925 -0.00000
32 -0.3399 -0.00000
33 -0.2365 -0.00000
34 -0.1174 -0.00000
35 -0.0777 -0.00000
36 0.1421 -0.00000
37 0.1685 -0.00000
38 0.2152 -0.00000
39 0.2705 -0.00000
40 0.3002 -0.00000
41 0.3504 -0.00000
42 0.3635 -0.00000
43 0.4150 -0.00000
44 0.4625 -0.00000
45 0.4705 -0.00000
46 0.5253 -0.00000
47 0.5663 -0.00000
48 0.5696 -0.00000
49 0.5881 -0.00000
50 0.6146 -0.00000
51 0.6389 -0.00000
52 0.6563 -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 -25.3868 1.00000
3 -23.5579 1.00000
4 -19.3415 1.00000
5 -17.5139 1.00000
6 -17.1400 1.00000
7 -15.3863 1.00000
8 -14.6667 1.00000
9 -13.2697 1.00000
10 -12.2112 1.00000
11 -11.8720 1.00000
12 -11.3770 1.00000
13 -11.3147 1.00000
14 -11.1317 1.00000
15 -10.9248 1.00000
16 -10.3498 1.00000
17 -10.2540 1.00000
18 -10.0809 1.00000
19 -9.1132 1.00000
20 -8.8668 1.00000
21 -8.0058 1.00000
22 -7.7886 1.00000
23 -7.7236 1.00000
24 -7.3321 1.00000
25 -7.1688 1.00000
26 -4.9871 1.00526
27 -4.4601 0.12343
28 -3.1530 -0.00000
29 -2.0460 -0.00000
30 -0.6185 -0.00000
31 -0.4775 -0.00000
32 -0.2716 -0.00000
33 -0.1415 -0.00000
34 -0.0578 -0.00000
35 0.0917 -0.00000
36 0.1617 -0.00000
37 0.2111 -0.00000
38 0.2725 -0.00000
39 0.3053 -0.00000
40 0.3421 -0.00000
41 0.3847 -0.00000
42 0.4040 -0.00000
43 0.4711 -0.00000
44 0.4899 -0.00000
45 0.4993 -0.00000
46 0.5431 -0.00000
47 0.5806 -0.00000
48 0.5846 -0.00000
49 0.5985 -0.00000
50 0.6305 -0.00000
51 0.6456 -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
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
9.186 -4.587 -1.679 -1.541 -1.672 0.658 0.493 0.662
-4.587 2.589 1.179 0.952 1.176 -0.418 -0.249 -0.422
-1.679 1.179 5.123 -0.445 -0.459 -1.630 0.145 0.220
-1.541 0.952 -0.445 2.595 -0.513 0.144 -0.585 0.167
-1.672 1.176 -0.459 -0.513 4.959 0.219 0.167 -1.548
0.658 -0.418 -1.630 0.144 0.219 0.545 -0.039 -0.091
0.493 -0.249 0.145 -0.585 0.167 -0.039 0.156 -0.047
0.662 -0.422 0.220 0.167 -1.548 -0.091 -0.047 0.509
total augmentation occupancy for first ion, spin component: 2
0.563 -0.357 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.291 0.067 0.258 0.057 -0.002 -0.009 -0.003
0.015 0.067 0.156 0.156 0.056 -0.043 -0.002 -0.004
-0.050 0.258 0.156 0.559 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 1071.48065 1779.19309 187.32345 202.28057 -340.15979 -317.74228
Hartree 1717.39474 2179.95785 1043.29153 103.78744 -274.26445 -228.47736
E(xc) -214.42430 -213.35016 -214.35425 0.75652 0.00382 -0.32641
Local -3354.56375 -4498.61776 -1823.65129 -298.64884 611.71367 540.22259
n-local -86.16762 -84.20640 -95.24855 -1.83466 -3.09523 -1.50350
augment 13.18331 12.10377 16.49664 0.24642 0.63805 0.29605
Kinetic 848.93668 821.11764 881.75811 -6.48881 5.08551 7.45307
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2161420 -2.8578358 -3.4402103 0.0986316 -0.0784272 -0.0778446
in kB -0.4294025 -0.3815633 -0.4593189 0.0131688 -0.0104712 -0.0103934
external PRESSURE = -0.4234282 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.583E+02 -.817E+02 0.989E+02 0.591E+02 0.798E+02 -.656E+00 -.708E+00 0.191E+01 0.359E-04 -.143E-03 -.871E-03
-.450E+02 0.298E+02 0.775E+02 0.435E+02 -.315E+02 -.765E+02 0.155E+01 0.171E+01 -.106E+01 0.618E-02 0.656E-02 -.342E-02
-.125E+03 -.128E+03 0.164E+02 0.126E+03 0.128E+03 -.163E+02 -.693E+00 -.564E+00 -.183E-01 -.147E-02 -.250E-02 -.323E-02
0.677E+02 0.169E+03 -.792E+02 -.718E+02 -.174E+03 0.821E+02 0.412E+01 0.511E+01 -.297E+01 -.420E-02 -.708E-02 0.275E-02
-.506E+02 -.113E+03 0.109E+02 0.517E+02 0.117E+03 -.112E+02 -.112E+01 -.424E+01 0.333E+00 -.631E-02 -.642E-02 0.914E-02
0.112E+03 -.163E+03 0.135E+01 -.115E+03 0.169E+03 -.191E+01 0.303E+01 -.641E+01 0.564E+00 -.305E-02 0.477E-03 -.137E-02
-.131E+02 0.256E+02 0.702E+02 0.132E+02 -.282E+02 -.751E+02 -.309E-01 0.257E+01 0.493E+01 0.414E-03 0.499E-03 -.914E-03
-.461E+02 -.358E+02 0.458E+02 0.492E+02 0.380E+02 -.501E+02 -.310E+01 -.224E+01 0.425E+01 -.596E-03 0.285E-03 0.571E-04
-.238E+02 -.457E+02 -.477E+02 0.241E+02 0.485E+02 0.528E+02 -.255E+00 -.273E+01 -.502E+01 0.630E-03 -.323E-04 -.429E-04
-.282E+02 0.734E+02 -.185E+02 0.313E+02 -.781E+02 0.193E+02 -.306E+01 0.474E+01 -.845E+00 -.540E-03 -.556E-03 0.604E-03
0.277E+02 0.669E+01 -.708E+02 -.296E+02 -.489E+01 0.757E+02 0.192E+01 -.180E+01 -.497E+01 -.628E-03 -.812E-03 -.137E-03
0.579E+02 0.413E+02 0.287E+02 -.624E+02 -.425E+02 -.320E+02 0.445E+01 0.121E+01 0.328E+01 -.113E-03 -.108E-02 0.439E-03
-.596E+02 0.730E+01 0.722E+00 0.645E+02 -.871E+01 -.674E+00 -.489E+01 0.141E+01 -.419E-01 -.172E-02 -.549E-03 -.320E-04
0.595E+01 -.380E+02 0.529E+02 -.661E+01 0.406E+02 -.575E+02 0.660E+00 -.256E+01 0.461E+01 0.460E-04 -.111E-02 0.162E-02
0.498E+01 -.462E+02 -.455E+02 -.553E+01 0.494E+02 0.496E+02 0.559E+00 -.329E+01 -.414E+01 -.918E-03 -.176E-02 -.995E-03
0.776E+02 -.137E+02 0.777E+01 -.833E+02 0.132E+02 -.843E+01 0.566E+01 0.497E+00 0.662E+00 -.620E-03 -.199E-03 -.868E-04
0.543E+01 -.550E+02 -.558E+02 -.446E+01 0.579E+02 0.605E+02 -.969E+00 -.297E+01 -.466E+01 -.372E-03 0.107E-02 0.117E-03
-.246E+01 -.545E+02 0.513E+02 0.455E+01 0.573E+02 -.557E+02 -.209E+01 -.279E+01 0.441E+01 -.281E-03 0.905E-06 -.817E-03
-.155E+03 0.119E+03 0.513E+02 0.181E+03 -.126E+03 -.709E+02 -.259E+02 0.766E+01 0.196E+02 0.113E-01 -.289E-01 -.175E-01
0.129E+03 0.165E+03 -.136E+02 -.152E+03 -.200E+03 0.168E+02 0.226E+02 0.356E+02 -.317E+01 -.653E-02 0.792E-02 -.406E-03
0.140E+03 0.552E+02 -.199E+02 -.157E+03 -.834E+02 0.197E+02 0.169E+02 0.283E+02 0.192E+00 -.953E-02 -.124E-02 0.165E-01
-----------------------------------------------------------------------------------------------
-.187E+02 -.585E+02 -.179E+02 0.000E+00 0.853E-13 0.355E-14 0.187E+02 0.585E+02 0.179E+02 -.183E-01 -.355E-01 0.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74651 10.22691 10.71690 -0.008873 0.020802 -0.001308
6.81394 10.95299 9.36555 0.009586 0.006687 0.008454
7.54889 12.06174 9.53265 -0.020983 -0.023121 -0.004120
5.02740 7.63153 11.27518 -0.002675 -0.008231 0.003892
24.52248 10.16615 9.69266 -0.007811 0.027819 -0.006617
3.59822 11.93763 10.49772 0.012113 -0.015103 0.010128
6.81777 10.44684 8.39066 0.002872 -0.004796 0.001150
8.14242 12.49222 8.72127 0.013994 0.001498 -0.006207
7.59312 12.58437 10.49278 -0.000074 0.013230 0.002644
5.61907 6.71990 11.43682 -0.008227 -0.000599 -0.006302
4.65932 7.99822 12.24682 0.008919 0.001107 -0.002857
4.16335 7.39804 10.63465 -0.001154 0.003131 0.001999
25.60042 9.85741 9.70227 0.011756 -0.000340 0.007254
24.38961 10.70990 8.72944 -0.002937 -0.004087 0.005971
24.41108 10.86151 10.55622 0.005201 -0.014862 -0.010059
2.51211 11.83923 10.37049 -0.009181 0.004496 -0.004673
3.79796 12.51594 11.41445 0.000124 -0.006460 0.003430
4.01592 12.47828 9.63300 0.000001 0.013241 0.002347
5.86919 8.59166 10.62775 0.009698 -0.004029 -0.004393
23.78398 9.02897 9.79432 -0.003263 -0.012924 0.004703
4.14075 10.61666 10.58939 -0.009084 0.002538 -0.005437
-----------------------------------------------------------------------------------
total drift: -0.016954 -0.015425 -0.005418
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7420513509 eV
energy without entropy= -111.7233486777 energy(sigma->0) = -111.73581713
d Force = 0.8569168E-04[-0.144E-05, 0.173E-03] d Energy = 0.8960145E-04-0.391E-05
d Force =-0.3041935E+00[-0.304E+00,-0.304E+00] d Ewald =-0.3041937E+00 0.139E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000090 1 .order -0.000086 -0.000173 0.000001
(g-gl).g = 0.390E-03 g.g = 0.404E-03 gl.gl = 0.443E-03
g(Force) = 0.404E-03 g(Stress)= 0.000E+00 ortho = 0.120E-04
gamma = 0.88053
trial = 0.41667
opt step = 0.41323 (harmonic = 0.41323) maximal distance =0.00083525
next E = -111.742047 (d E = -0.00009)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 1) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.5800784E-04 (-0.6905762E-05)
number of electron 54.0000005 magnetization 1.7416084
augmentation part 2.3918799 magnetization 0.1758987
free energy = -0.111741990628E+03 energy without entropy= -0.111723058724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6809724E-04 (-0.1139316E-04)
number of electron 54.0000005 magnetization 1.7416016
augmentation part 2.3917479 magnetization 0.1749310
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3208
0.3208
free energy = -0.111742058726E+03 energy without entropy= -0.111723303778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7281651E-04 (-0.2381770E-05)
number of electron 54.0000005 magnetization 1.7415387
augmentation part 2.3917568 magnetization 0.1752388
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0525
0.5382 1.5668
free energy = -0.111741985909E+03 energy without entropy= -0.111723213495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3316593E-04 (-0.2126670E-05)
number of electron 54.0000005 magnetization 1.7416156
augmentation part 2.3914295 magnetization 0.1712402
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7966
1.7758 0.3703 0.2437
free energy = -0.111741952743E+03 energy without entropy= -0.111723648848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2094827E-04 (-0.4823995E-06)
number of electron 54.0000005 magnetization 1.7415483
augmentation part 2.3917251 magnetization 0.1745317
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
2.0692 2.0692 0.4075 0.4075
free energy = -0.111741973692E+03 energy without entropy= -0.111723233375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3821467E-04 (-0.2042038E-04)
number of electron 54.0000005 magnetization 1.7416611
augmentation part 2.3912386 magnetization 0.1688504
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
2.1844 2.1844 0.6211 0.3859 0.3859
free energy = -0.111742011906E+03 energy without entropy= -0.111723972634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3748236E-04 (-0.2577427E-05)
number of electron 54.0000005 magnetization 1.7416468
augmentation part 2.3918012 magnetization 0.1754022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
2.2007 2.2007 0.7981 0.6324 0.3806 0.3806
free energy = -0.111742049389E+03 energy without entropy= -0.111723194382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1869937E-04 (-0.3619511E-06)
number of electron 54.0000005 magnetization 1.7416197
augmentation part 2.3918264 magnetization 0.1757484
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
2.1929 2.1929 1.3166 0.3853 0.3853 0.6163 0.7126
free energy = -0.111742068088E+03 energy without entropy= -0.111723174945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3477851E-05 (-0.5862939E-07)
number of electron 54.0000005 magnetization 1.7416197
augmentation part 2.3918264 magnetization 0.1757484
free energy = -0.111742071566E+03 energy without entropy= -0.111723256521E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1262 3 -59.3980 4 -60.0131 5 -59.2674
6 -60.0900 7 -42.5385 8 -42.5564 9 -42.5548 10 -42.2539
11 -42.3225 12 -42.2305 13 -42.1655 14 -41.4842 15 -41.4664
16 -42.3564 17 -42.3638 18 -42.3450 19 -81.0721 20 -79.6938
21 -81.0911
E-fermi : -4.5625 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 -25.9342 1.00000
2 -25.4769 1.00000
3 -24.4521 1.00000
4 -19.3835 1.00000
5 -17.5434 1.00000
6 -17.1606 1.00000
7 -15.7126 1.00000
8 -14.7374 1.00000
9 -13.3714 1.00000
10 -12.2605 1.00000
11 -11.9384 1.00000
12 -11.4300 1.00000
13 -11.3482 1.00000
14 -11.1691 1.00000
15 -10.9402 1.00000
16 -10.7305 1.00000
17 -10.4017 1.00000
18 -10.3495 1.00000
19 -9.5444 1.00000
20 -9.0503 1.00000
21 -8.1891 1.00000
22 -7.8747 1.00000
23 -7.8126 1.00000
24 -7.3761 1.00000
25 -7.2640 1.00000
26 -6.4526 1.00000
27 -5.3918 1.00000
28 -4.6628 0.87083
29 -2.1120 -0.00000
30 -0.7226 -0.00000
31 -0.5921 -0.00000
32 -0.3386 -0.00000
33 -0.2364 -0.00000
34 -0.1171 -0.00000
35 -0.0786 -0.00000
36 0.1318 -0.00000
37 0.1565 -0.00000
38 0.2090 -0.00000
39 0.2632 -0.00000
40 0.2947 -0.00000
41 0.3370 -0.00000
42 0.3564 -0.00000
43 0.4185 -0.00000
44 0.4582 -0.00000
45 0.4656 -0.00000
46 0.5172 -0.00000
47 0.5553 -0.00000
48 0.5563 -0.00000
49 0.5757 -0.00000
50 0.6003 -0.00000
51 0.6259 -0.00000
52 0.6413 -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 -25.3864 1.00000
3 -23.5582 1.00000
4 -19.3421 1.00000
5 -17.5139 1.00000
6 -17.1401 1.00000
7 -15.3863 1.00000
8 -14.6665 1.00000
9 -13.2696 1.00000
10 -12.2110 1.00000
11 -11.8720 1.00000
12 -11.3771 1.00000
13 -11.3147 1.00000
14 -11.1319 1.00000
15 -10.9250 1.00000
16 -10.3500 1.00000
17 -10.2541 1.00000
18 -10.0808 1.00000
19 -9.1134 1.00000
20 -8.8666 1.00000
21 -8.0059 1.00000
22 -7.7887 1.00000
23 -7.7236 1.00000
24 -7.3322 1.00000
25 -7.1687 1.00000
26 -4.9875 1.00523
27 -4.4603 0.12394
28 -3.1529 -0.00000
29 -2.0460 -0.00000
30 -0.6185 -0.00000
31 -0.4810 -0.00000
32 -0.2733 -0.00000
33 -0.1469 -0.00000
34 -0.0635 -0.00000
35 0.0899 -0.00000
36 0.1628 -0.00000
37 0.2115 -0.00000
38 0.2784 -0.00000
39 0.3039 -0.00000
40 0.3425 -0.00000
41 0.3822 -0.00000
42 0.4025 -0.00000
43 0.4682 -0.00000
44 0.4793 -0.00000
45 0.4959 -0.00000
46 0.5417 -0.00000
47 0.5785 -0.00000
48 0.5849 -0.00000
49 0.5979 -0.00000
50 0.6323 -0.00000
51 0.6430 -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 38.437 -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
9.187 -4.587 -1.679 -1.541 -1.672 0.658 0.493 0.662
-4.587 2.590 1.179 0.952 1.176 -0.418 -0.249 -0.422
-1.679 1.179 5.123 -0.445 -0.459 -1.630 0.145 0.220
-1.541 0.952 -0.445 2.596 -0.513 0.144 -0.585 0.167
-1.672 1.176 -0.459 -0.513 4.959 0.219 0.167 -1.548
0.658 -0.418 -1.630 0.144 0.219 0.545 -0.039 -0.091
0.493 -0.249 0.145 -0.585 0.167 -0.039 0.156 -0.047
0.662 -0.422 0.220 0.167 -1.548 -0.091 -0.047 0.509
total augmentation occupancy for first ion, spin component: 2
0.563 -0.357 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.357 0.291 0.067 0.258 0.057 -0.002 -0.009 -0.003
0.015 0.067 0.156 0.156 0.056 -0.043 -0.002 -0.004
-0.050 0.258 0.156 0.559 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 1071.48064 1779.18979 187.32424 202.28222 -340.15915 -317.74267
Hartree 1717.40767 2179.94227 1043.26515 103.78786 -274.21896 -228.52638
E(xc) -214.42428 -213.35004 -214.35405 0.75651 0.00412 -0.32686
Local -3354.58214 -4498.60650 -1823.60562 -298.64113 611.61156 540.35631
n-local -86.17252 -84.21299 -95.25081 -1.83183 -3.10887 -1.48226
augment 13.18421 12.10524 16.49584 0.24513 0.64368 0.28667
Kinetic 848.94543 821.13192 881.74524 -6.50086 5.14012 7.36744
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2168342 -2.8561656 -3.4358689 0.0978763 -0.0874916 -0.0677400
in kB -0.4294949 -0.3813403 -0.4587393 0.0130679 -0.0116814 -0.0090443
external PRESSURE = -0.4231915 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.583E+02 -.817E+02 0.989E+02 0.591E+02 0.798E+02 -.653E+00 -.705E+00 0.192E+01 -.162E-03 -.314E-03 -.168E-03
-.450E+02 0.298E+02 0.775E+02 0.435E+02 -.315E+02 -.765E+02 0.155E+01 0.171E+01 -.106E+01 0.312E-03 -.146E-03 -.461E-03
-.125E+03 -.128E+03 0.164E+02 0.126E+03 0.128E+03 -.163E+02 -.694E+00 -.565E+00 -.180E-01 0.288E-03 0.100E-03 -.180E-03
0.677E+02 0.169E+03 -.792E+02 -.718E+02 -.174E+03 0.821E+02 0.412E+01 0.511E+01 -.297E+01 -.261E-03 -.662E-03 0.173E-03
-.506E+02 -.113E+03 0.109E+02 0.517E+02 0.117E+03 -.112E+02 -.112E+01 -.424E+01 0.331E+00 -.411E-03 -.101E-02 0.159E-03
0.112E+03 -.163E+03 0.135E+01 -.115E+03 0.169E+03 -.191E+01 0.303E+01 -.641E+01 0.565E+00 -.379E-03 0.974E-04 0.737E-04
-.131E+02 0.256E+02 0.702E+02 0.132E+02 -.282E+02 -.751E+02 -.309E-01 0.257E+01 0.493E+01 0.462E-04 -.105E-03 -.109E-03
-.461E+02 -.358E+02 0.458E+02 0.492E+02 0.380E+02 -.501E+02 -.310E+01 -.224E+01 0.425E+01 0.524E-04 0.152E-04 -.390E-04
-.238E+02 -.457E+02 -.477E+02 0.241E+02 0.485E+02 0.528E+02 -.255E+00 -.273E+01 -.502E+01 0.695E-04 0.496E-04 0.182E-04
-.282E+02 0.734E+02 -.185E+02 0.313E+02 -.781E+02 0.193E+02 -.306E+01 0.474E+01 -.844E+00 -.227E-05 -.510E-04 0.204E-05
0.277E+02 0.669E+01 -.708E+02 -.296E+02 -.489E+01 0.757E+02 0.192E+01 -.180E+01 -.497E+01 -.304E-04 -.936E-04 -.261E-05
0.579E+02 0.413E+02 0.287E+02 -.624E+02 -.425E+02 -.320E+02 0.445E+01 0.121E+01 0.328E+01 0.168E-04 -.770E-04 0.204E-04
-.596E+02 0.730E+01 0.720E+00 0.645E+02 -.871E+01 -.674E+00 -.489E+01 0.141E+01 -.427E-01 -.277E-03 -.465E-04 0.653E-06
0.595E+01 -.380E+02 0.529E+02 -.661E+01 0.406E+02 -.575E+02 0.660E+00 -.256E+01 0.461E+01 -.291E-04 -.184E-03 0.182E-03
0.498E+01 -.462E+02 -.455E+02 -.553E+01 0.494E+02 0.496E+02 0.559E+00 -.329E+01 -.414E+01 -.259E-04 -.232E-03 -.188E-03
0.776E+02 -.137E+02 0.777E+01 -.833E+02 0.132E+02 -.843E+01 0.566E+01 0.497E+00 0.662E+00 -.740E-04 0.191E-05 0.295E-04
0.543E+01 -.550E+02 -.558E+02 -.446E+01 0.579E+02 0.605E+02 -.969E+00 -.297E+01 -.466E+01 -.789E-04 0.663E-04 0.410E-04
-.246E+01 -.545E+02 0.513E+02 0.455E+01 0.573E+02 -.557E+02 -.209E+01 -.279E+01 0.441E+01 -.567E-04 0.302E-04 -.168E-04
-.155E+03 0.119E+03 0.513E+02 0.181E+03 -.126E+03 -.709E+02 -.258E+02 0.765E+01 0.196E+02 0.149E-03 -.139E-02 -.536E-03
0.129E+03 0.165E+03 -.136E+02 -.152E+03 -.200E+03 0.168E+02 0.226E+02 0.356E+02 -.317E+01 0.286E-03 0.524E-03 -.206E-03
0.140E+03 0.552E+02 -.199E+02 -.157E+03 -.834E+02 0.197E+02 0.169E+02 0.283E+02 0.198E+00 -.954E-03 -.397E-03 0.754E-04
-----------------------------------------------------------------------------------------------
-.187E+02 -.585E+02 -.179E+02 -.284E-13 -.284E-13 0.497E-13 0.187E+02 0.585E+02 0.179E+02 -.152E-02 -.383E-02 -.113E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74652 10.22691 10.71690 -0.009823 0.021808 -0.002567
6.81395 10.95299 9.36555 0.010857 0.008336 0.008718
7.54888 12.06174 9.53265 -0.021624 -0.023850 -0.004258
5.02740 7.63152 11.27519 -0.003279 -0.008394 0.004469
24.52248 10.16616 9.69266 -0.007430 0.027453 0.003798
3.59823 11.93763 10.49772 0.012172 -0.015114 0.009586
6.81777 10.44685 8.39065 0.002850 -0.004762 0.001261
8.14241 12.49222 8.72128 0.013802 0.001363 -0.006262
7.59312 12.58437 10.49278 -0.000137 0.013143 0.002548
5.61907 6.71990 11.43683 -0.008322 -0.000641 -0.006215
4.65932 7.99823 12.24681 0.008883 0.000863 -0.003042
4.16335 7.39804 10.63465 -0.001172 0.003129 0.002174
25.60042 9.85741 9.70227 0.011614 -0.000237 0.004270
24.38961 10.70990 8.72944 -0.002213 -0.005431 0.004334
24.41109 10.86151 10.55622 0.004131 -0.014089 -0.012575
2.51211 11.83923 10.37049 -0.009222 0.004464 -0.004731
3.79796 12.51595 11.41444 0.000134 -0.006343 0.003605
4.01592 12.47828 9.63300 0.000062 0.013198 0.002270
5.86919 8.59166 10.62775 0.010593 -0.005525 -0.005027
23.78398 9.02897 9.79432 -0.003240 -0.011560 0.001851
4.14075 10.61665 10.58940 -0.008637 0.002190 -0.004208
-----------------------------------------------------------------------------------
total drift: -0.017588 -0.015880 -0.005298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7420715658 eV
energy without entropy= -111.7232565214 energy(sigma->0) = -111.73579988
d Force = 0.4317558E-07[ 0.745E-07, 0.119E-07] d Energy = 0.2021487E-04-0.202E-04
d Force = 0.2508554E-02[ 0.251E-02, 0.251E-02] d Ewald = 0.2508554E-02-0.523E-10
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 1) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4767813E-04 (-0.1264511E-02)
number of electron 54.0000004 magnetization 1.7419292
augmentation part 2.3914525 magnetization 0.1713217
free energy = -0.111742115766E+03 energy without entropy= -0.111723752991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4733122E-05 (-0.3645319E-04)
number of electron 54.0000004 magnetization 1.7417108
augmentation part 2.3927396 magnetization 0.1842085
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2884
0.2884
free energy = -0.111742111033E+03 energy without entropy= -0.111721990328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3562765E-05 (-0.4657483E-05)
number of electron 54.0000004 magnetization 1.7417108
augmentation part 2.3927396 magnetization 0.1842085
free energy = -0.111742114596E+03 energy without entropy= -0.111722811289E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1250 3 -59.3971 4 -60.0131 5 -59.2673
6 -60.0898 7 -42.5378 8 -42.5488 9 -42.5539 10 -42.2551
11 -42.3211 12 -42.2288 13 -42.1627 14 -41.4894 15 -41.4705
16 -42.3503 17 -42.3660 18 -42.3432 19 -81.0733 20 -79.6940
21 -81.0934
E-fermi : -4.5625 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 -25.9381 1.00000
2 -25.4809 1.00000
3 -24.4467 1.00000
4 -19.3822 1.00000
5 -17.5438 1.00000
6 -17.1603 1.00000
7 -15.7151 1.00000
8 -14.7354 1.00000
9 -13.3726 1.00000
10 -12.2628 1.00000
11 -11.9366 1.00000
12 -11.4310 1.00000
13 -11.3477 1.00000
14 -11.1699 1.00000
15 -10.9405 1.00000
16 -10.7284 1.00000
17 -10.4017 1.00000
18 -10.3515 1.00000
19 -9.5432 1.00000
20 -9.0482 1.00000
21 -8.1888 1.00000
22 -7.8741 1.00000
23 -7.8121 1.00000
24 -7.3755 1.00000
25 -7.2644 1.00000
26 -6.4539 1.00000
27 -5.3940 1.00000
28 -4.6620 0.86874
29 -2.1106 -0.00000
30 -0.7211 -0.00000
31 -0.5900 -0.00000
32 -0.3369 -0.00000
33 -0.2323 -0.00000
34 -0.1125 -0.00000
35 -0.0765 -0.00000
36 0.1275 -0.00000
37 0.1560 -0.00000
38 0.2106 -0.00000
39 0.2629 -0.00000
40 0.2964 -0.00000
41 0.3329 -0.00000
42 0.3592 -0.00000
43 0.4256 -0.00000
44 0.4624 -0.00000
45 0.4759 -0.00000
46 0.5174 -0.00000
47 0.5563 -0.00000
48 0.5592 -0.00000
49 0.5821 -0.00000
50 0.5978 -0.00000
51 0.6241 -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 -25.8468 1.00000
2 -25.3904 1.00000
3 -23.5522 1.00000
4 -19.3407 1.00000
5 -17.5143 1.00000
6 -17.1398 1.00000
7 -15.3891 1.00000
8 -14.6644 1.00000
9 -13.2710 1.00000
10 -12.2133 1.00000
11 -11.8701 1.00000
12 -11.3775 1.00000
13 -11.3148 1.00000
14 -11.1327 1.00000
15 -10.9252 1.00000
16 -10.3500 1.00000
17 -10.2561 1.00000
18 -10.0794 1.00000
19 -9.1120 1.00000
20 -8.8645 1.00000
21 -8.0058 1.00000
22 -7.7885 1.00000
23 -7.7229 1.00000
24 -7.3315 1.00000
25 -7.1692 1.00000
26 -4.9888 1.00510
27 -4.4611 0.12616
28 -3.1519 -0.00000
29 -2.0447 -0.00000
30 -0.6211 -0.00000
31 -0.4835 -0.00000
32 -0.2764 -0.00000
33 -0.1514 -0.00000
34 -0.0669 -0.00000
35 0.0864 -0.00000
36 0.1664 -0.00000
37 0.2083 -0.00000
38 0.2789 -0.00000
39 0.3019 -0.00000
40 0.3496 -0.00000
41 0.3799 -0.00000
42 0.3998 -0.00000
43 0.4638 -0.00000
44 0.4793 -0.00000
45 0.4957 -0.00000
46 0.5414 -0.00000
47 0.5805 -0.00000
48 0.5844 -0.00000
49 0.5970 -0.00000
50 0.6348 -0.00000
51 0.6439 -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
19.733 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 -0.006 -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
9.192 -4.590 -1.682 -1.541 -1.673 0.659 0.493 0.663
-4.590 2.591 1.180 0.951 1.177 -0.418 -0.250 -0.422
-1.682 1.180 5.126 -0.446 -0.461 -1.631 0.146 0.220
-1.541 0.951 -0.446 2.594 -0.512 0.145 -0.585 0.166
-1.673 1.177 -0.461 -0.512 4.962 0.220 0.167 -1.550
0.659 -0.418 -1.631 0.145 0.220 0.546 -0.040 -0.091
0.493 -0.250 0.146 -0.585 0.167 -0.040 0.156 -0.047
0.663 -0.422 0.220 0.166 -1.550 -0.091 -0.047 0.510
total augmentation occupancy for first ion, spin component: 2
0.564 -0.357 0.015 -0.048 0.018 -0.012 -0.018 -0.010
-0.357 0.290 0.067 0.256 0.057 -0.002 -0.009 -0.003
0.015 0.067 0.156 0.156 0.055 -0.043 -0.002 -0.004
-0.048 0.256 0.156 0.558 0.137 -0.005 -0.050 -0.003
0.018 0.057 0.055 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 -0.003 -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 1071.44220 1779.54669 187.17082 202.03600 -340.06732 -317.68276
Hartree 1717.55279 2180.01755 1043.11010 103.72677 -274.18889 -228.47895
E(xc) -214.42450 -213.34931 -214.35388 0.75598 0.00495 -0.32701
Local -3354.73848 -4498.99975 -1823.24811 -298.34472 611.51758 540.26187
n-local -86.18555 -84.22168 -95.26826 -1.82385 -3.11175 -1.48310
augment 13.19110 12.10872 16.50021 0.24287 0.64289 0.28593
Kinetic 848.99849 821.12846 881.74522 -6.51125 5.11738 7.36040
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2198145 -2.8251755 -3.3997408 0.0817876 -0.0851574 -0.0636065
in kB -0.4298928 -0.3772027 -0.4539156 0.0109199 -0.0113698 -0.0084924
external PRESSURE = -0.4203370 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.989E+02 0.591E+02 0.798E+02 -.635E+00 -.685E+00 0.195E+01 0.301E-02 0.291E-02 0.773E-02
-.450E+02 0.298E+02 0.775E+02 0.435E+02 -.315E+02 -.765E+02 0.155E+01 0.171E+01 -.105E+01 -.685E-02 -.251E-02 0.109E-01
-.125E+03 -.128E+03 0.164E+02 0.126E+03 0.128E+03 -.164E+02 -.688E+00 -.559E+00 -.268E-01 -.643E-02 -.654E-02 0.322E-02
0.677E+02 0.169E+03 -.791E+02 -.719E+02 -.174E+03 0.821E+02 0.411E+01 0.511E+01 -.297E+01 0.286E-02 0.108E-01 -.106E-02
-.505E+02 -.112E+03 0.109E+02 0.516E+02 0.117E+03 -.112E+02 -.111E+01 -.425E+01 0.333E+00 0.159E-01 0.267E-01 -.185E-02
0.112E+03 -.163E+03 0.128E+01 -.115E+03 0.169E+03 -.183E+01 0.301E+01 -.641E+01 0.555E+00 0.845E-02 -.875E-02 -.199E-02
-.132E+02 0.256E+02 0.702E+02 0.132E+02 -.282E+02 -.751E+02 -.332E-01 0.258E+01 0.493E+01 -.112E-02 0.129E-02 0.276E-02
-.461E+02 -.357E+02 0.458E+02 0.492E+02 0.379E+02 -.500E+02 -.310E+01 -.223E+01 0.424E+01 -.284E-02 -.919E-03 0.239E-02
-.238E+02 -.458E+02 -.477E+02 0.241E+02 0.485E+02 0.527E+02 -.252E+00 -.273E+01 -.501E+01 -.107E-02 -.319E-02 0.377E-03
-.282E+02 0.734E+02 -.184E+02 0.313E+02 -.781E+02 0.193E+02 -.306E+01 0.474E+01 -.842E+00 0.156E-03 0.170E-02 0.548E-03
0.277E+02 0.672E+01 -.708E+02 -.296E+02 -.492E+01 0.758E+02 0.192E+01 -.179E+01 -.497E+01 0.795E-03 0.252E-02 -.137E-02
0.579E+02 0.413E+02 0.287E+02 -.624E+02 -.425E+02 -.320E+02 0.445E+01 0.121E+01 0.327E+01 0.154E-02 0.128E-02 0.565E-03
-.596E+02 0.730E+01 0.720E+00 0.645E+02 -.871E+01 -.674E+00 -.488E+01 0.141E+01 -.427E-01 0.542E-02 0.222E-02 -.236E-03
0.595E+01 -.380E+02 0.530E+02 -.662E+01 0.406E+02 -.576E+02 0.661E+00 -.257E+01 0.462E+01 0.122E-02 0.493E-02 -.442E-02
0.499E+01 -.462E+02 -.455E+02 -.555E+01 0.494E+02 0.497E+02 0.559E+00 -.329E+01 -.414E+01 0.138E-02 0.531E-02 0.332E-02
0.776E+02 -.137E+02 0.777E+01 -.832E+02 0.133E+02 -.844E+01 0.565E+01 0.493E+00 0.663E+00 0.346E-02 -.131E-02 0.170E-03
0.544E+01 -.550E+02 -.559E+02 -.448E+01 0.579E+02 0.605E+02 -.967E+00 -.297E+01 -.466E+01 0.241E-02 -.119E-02 -.689E-03
-.245E+01 -.546E+02 0.513E+02 0.454E+01 0.574E+02 -.557E+02 -.209E+01 -.279E+01 0.441E+01 0.142E-02 -.304E-02 0.769E-03
-.155E+03 0.119E+03 0.512E+02 0.181E+03 -.126E+03 -.707E+02 -.259E+02 0.764E+01 0.196E+02 0.889E-02 0.227E-02 -.960E-02
0.129E+03 0.165E+03 -.136E+02 -.151E+03 -.200E+03 0.168E+02 0.226E+02 0.356E+02 -.317E+01 -.133E-01 0.198E-01 -.198E-02
0.140E+03 0.553E+02 -.197E+02 -.157E+03 -.835E+02 0.194E+02 0.169E+02 0.283E+02 0.240E+00 0.293E-01 -.732E-02 0.414E-01
-----------------------------------------------------------------------------------------------
-.188E+02 -.586E+02 -.180E+02 0.000E+00 -.995E-13 -.284E-13 0.187E+02 0.585E+02 0.179E+02 0.546E-01 0.469E-01 0.509E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74601 10.22710 10.71688 -0.005361 0.023020 -0.007195
6.81384 10.95282 9.36573 0.011897 0.008471 0.011447
7.54881 12.06151 9.53271 -0.007623 -0.011568 -0.021095
5.02769 7.63171 11.27501 -0.013710 -0.009272 0.006939
24.52245 10.16650 9.69264 -0.002371 -0.006073 0.008859
3.59839 11.93758 10.49796 -0.012041 -0.009155 0.001981
6.81813 10.44612 8.39114 0.002705 -0.005777 0.000229
8.14325 12.49159 8.72079 0.001019 -0.006963 0.011268
7.59257 12.58500 10.49246 -0.000054 0.011548 0.001264
5.61911 6.72000 11.43598 -0.005271 -0.004281 -0.005751
4.65974 7.99778 12.24694 0.008929 0.000296 -0.002810
4.16327 7.39861 10.63468 0.000829 0.003241 0.002892
25.60064 9.85748 9.70226 0.001891 0.004140 0.004240
24.38955 10.70964 8.72959 -0.005335 0.000021 -0.002210
24.41099 10.86139 10.55616 0.001656 -0.010005 -0.009730
2.51171 11.83960 10.37034 0.006284 0.004999 -0.001929
3.79778 12.51517 11.41501 0.001494 -0.004117 0.007710
4.01578 12.47916 9.63359 0.001505 0.011563 0.003558
5.86905 8.59214 10.62819 0.016320 -0.006229 -0.007926
23.78418 9.02846 9.79438 0.008324 0.007948 0.000227
4.14055 10.61675 10.58853 -0.011086 -0.001805 -0.001968
-----------------------------------------------------------------------------------
total drift: -0.011645 -0.013552 -0.004967
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7421145957 eV
energy without entropy= -111.7228112894 energy(sigma->0) = -111.73568016
d Force = 0.6632655E-04[ 0.330E-04, 0.997E-04] d Energy = 0.4302992E-04 0.233E-04
d Force =-0.1650391E+00[-0.165E+00,-0.165E+00] d Ewald =-0.1650391E+00 0.339E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000043 1 .order -0.000066 -0.000100 -0.000033
(g-gl).g = 0.299E-03 g.g = 0.256E-03 gl.gl = 0.404E-03
g(Force) = 0.256E-03 g(Stress)= 0.000E+00 ortho =-0.217E-04
gamma = 0.73907
trial = 0.41599
opt step = 0.62172 (harmonic = 0.62172) maximal distance =0.00132461
next E = -111.742146 (d E = -0.00007)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2196179E-04 (-0.3049100E-03)
number of electron 54.0000003 magnetization 1.7422880
augmentation part 2.3910115 magnetization 0.1656329
free energy = -0.111742132995E+03 energy without entropy= -0.111724505686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8399238E-04 (-0.4053408E-04)
number of electron 54.0000003 magnetization 1.7418711
augmentation part 2.3936805 magnetization 0.1936991
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2799
0.2799
free energy = -0.111742049002E+03 energy without entropy= -0.111720600198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2873288E-05 (-0.1716012E-04)
number of electron 54.0000003 magnetization 1.7416249
augmentation part 2.3925914 magnetization 0.1841400
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4490
0.4490 0.4490
free energy = -0.111742046129E+03 energy without entropy= -0.111722066136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4508404E-04 (-0.4558981E-05)
number of electron 54.0000003 magnetization 1.7417170
augmentation part 2.3913956 magnetization 0.1699666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7295
1.4224 0.3830 0.3830
free energy = -0.111742091213E+03 energy without entropy= -0.111723846748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4473357E-04 (-0.9548538E-06)
number of electron 54.0000003 magnetization 1.7416883
augmentation part 2.3918826 magnetization 0.1757146
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9568
2.2916 0.7763 0.3797 0.3797
free energy = -0.111742135947E+03 energy without entropy= -0.111723178024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 6) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4484881E-05 (-0.1510173E-06)
number of electron 54.0000003 magnetization 1.7416883
augmentation part 2.3918826 magnetization 0.1757146
free energy = -0.111742140432E+03 energy without entropy= -0.111723278690E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1253 3 -59.3988 4 -60.0131 5 -59.2667
6 -60.0903 7 -42.5384 8 -42.5463 9 -42.5543 10 -42.2559
11 -42.3217 12 -42.2289 13 -42.1608 14 -41.4916 15 -41.4713
16 -42.3479 17 -42.3654 18 -42.3432 19 -81.0742 20 -79.6927
21 -81.0933
E-fermi : -4.5619 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 -25.9400 1.00000
2 -25.4827 1.00000
3 -24.4433 1.00000
4 -19.3822 1.00000
5 -17.5442 1.00000
6 -17.1604 1.00000
7 -15.7152 1.00000
8 -14.7352 1.00000
9 -13.3736 1.00000
10 -12.2641 1.00000
11 -11.9365 1.00000
12 -11.4319 1.00000
13 -11.3480 1.00000
14 -11.1707 1.00000
15 -10.9410 1.00000
16 -10.7265 1.00000
17 -10.4023 1.00000
18 -10.3514 1.00000
19 -9.5412 1.00000
20 -9.0478 1.00000
21 -8.1893 1.00000
22 -7.8744 1.00000
23 -7.8121 1.00000
24 -7.3757 1.00000
25 -7.2648 1.00000
26 -6.4535 1.00000
27 -5.3934 1.00000
28 -4.6623 0.87096
29 -2.1106 -0.00000
30 -0.7205 -0.00000
31 -0.5908 -0.00000
32 -0.3375 -0.00000
33 -0.2367 -0.00000
34 -0.1182 -0.00000
35 -0.0759 -0.00000
36 0.1375 -0.00000
37 0.1628 -0.00000
38 0.2158 -0.00000
39 0.2690 -0.00000
40 0.3005 -0.00000
41 0.3468 -0.00000
42 0.3605 -0.00000
43 0.4226 -0.00000
44 0.4637 -0.00000
45 0.4726 -0.00000
46 0.5226 -0.00000
47 0.5642 -0.00000
48 0.5695 -0.00000
49 0.5850 -0.00000
50 0.6040 -0.00000
51 0.6343 -0.00000
52 0.6453 -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 -25.3923 1.00000
3 -23.5486 1.00000
4 -19.3408 1.00000
5 -17.5148 1.00000
6 -17.1399 1.00000
7 -15.3894 1.00000
8 -14.6643 1.00000
9 -13.2721 1.00000
10 -12.2146 1.00000
11 -11.8700 1.00000
12 -11.3781 1.00000
13 -11.3152 1.00000
14 -11.1335 1.00000
15 -10.9258 1.00000
16 -10.3506 1.00000
17 -10.2563 1.00000
18 -10.0778 1.00000
19 -9.1102 1.00000
20 -8.8641 1.00000
21 -8.0065 1.00000
22 -7.7889 1.00000
23 -7.7229 1.00000
24 -7.3317 1.00000
25 -7.1697 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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0.020 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
9.198 -4.594 -1.684 -1.542 -1.674 0.659 0.493 0.663
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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 1071.42310 1779.72298 187.09505 201.91424 -340.02182 -317.65300
Hartree 1717.51171 2180.16699 1043.16616 103.69291 -274.17627 -228.46352
E(xc) -214.42520 -213.34928 -214.35490 0.75565 0.00494 -0.32749
Local -3354.68408 -4499.31311 -1823.29249 -298.22712 611.45278 540.22668
n-local -86.16023 -84.20360 -95.25179 -1.82762 -3.11092 -1.47706
augment 13.18481 12.10415 16.49781 0.24537 0.64350 0.28422
Kinetic 848.95880 821.09189 881.75948 -6.48770 5.12620 7.35167
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2469354 -2.8358330 -3.4365324 0.0657333 -0.0815924 -0.0584963
in kB -0.4335139 -0.3786256 -0.4588279 0.0087764 -0.0108938 -0.0078101
external PRESSURE = -0.4236558 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 0.591E+02 0.798E+02 -.639E+00 -.694E+00 0.192E+01 -.361E-03 -.118E-02 -.508E-03
-.451E+02 0.298E+02 0.775E+02 0.435E+02 -.315E+02 -.765E+02 0.156E+01 0.171E+01 -.105E+01 0.471E-03 -.755E-03 -.662E-03
-.125E+03 -.128E+03 0.164E+02 0.126E+03 0.128E+03 -.164E+02 -.685E+00 -.557E+00 -.318E-01 0.496E-03 -.521E-04 0.667E-04
0.677E+02 0.169E+03 -.791E+02 -.719E+02 -.175E+03 0.821E+02 0.411E+01 0.512E+01 -.297E+01 0.241E-03 -.578E-03 -.224E-03
-.504E+02 -.112E+03 0.109E+02 0.515E+02 0.117E+03 -.112E+02 -.111E+01 -.426E+01 0.334E+00 -.774E-03 -.900E-03 -.621E-03
0.112E+03 -.163E+03 0.123E+01 -.115E+03 0.169E+03 -.179E+01 0.301E+01 -.641E+01 0.549E+00 -.188E-03 -.101E-03 0.544E-03
-.132E+02 0.256E+02 0.702E+02 0.132E+02 -.282E+02 -.751E+02 -.343E-01 0.258E+01 0.492E+01 0.727E-04 -.281E-03 -.191E-03
-.461E+02 -.357E+02 0.458E+02 0.492E+02 0.379E+02 -.500E+02 -.310E+01 -.223E+01 0.424E+01 0.175E-03 0.126E-04 -.104E-03
-.238E+02 -.458E+02 -.477E+02 0.241E+02 0.485E+02 0.527E+02 -.251E+00 -.273E+01 -.501E+01 0.972E-04 0.841E-04 0.944E-04
-.282E+02 0.734E+02 -.184E+02 0.313E+02 -.781E+02 0.192E+02 -.306E+01 0.474E+01 -.840E+00 -.136E-05 0.507E-04 -.632E-04
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0.579E+02 0.413E+02 0.287E+02 -.624E+02 -.425E+02 -.320E+02 0.445E+01 0.121E+01 0.327E+01 0.146E-03 -.720E-04 0.662E-05
-.596E+02 0.730E+01 0.720E+00 0.645E+02 -.870E+01 -.674E+00 -.488E+01 0.141E+01 -.427E-01 -.417E-03 0.578E-04 -.210E-04
0.596E+01 -.380E+02 0.530E+02 -.663E+01 0.406E+02 -.576E+02 0.662E+00 -.257E+01 0.462E+01 -.946E-04 -.132E-03 0.250E-03
0.499E+01 -.462E+02 -.455E+02 -.555E+01 0.494E+02 0.497E+02 0.560E+00 -.329E+01 -.414E+01 -.231E-04 -.181E-03 -.349E-03
0.776E+02 -.138E+02 0.778E+01 -.832E+02 0.133E+02 -.844E+01 0.564E+01 0.491E+00 0.664E+00 -.140E-03 -.494E-04 0.108E-03
0.545E+01 -.549E+02 -.559E+02 -.449E+01 0.579E+02 0.606E+02 -.966E+00 -.297E+01 -.466E+01 -.115E-03 0.594E-04 0.618E-04
-.245E+01 -.546E+02 0.513E+02 0.454E+01 0.574E+02 -.557E+02 -.209E+01 -.279E+01 0.441E+01 -.193E-04 0.315E-04 -.236E-04
-.155E+03 0.119E+03 0.511E+02 0.181E+03 -.126E+03 -.707E+02 -.259E+02 0.762E+01 0.196E+02 -.567E-03 -.153E-02 0.524E-03
0.129E+03 0.165E+03 -.136E+02 -.151E+03 -.200E+03 0.168E+02 0.226E+02 0.356E+02 -.317E+01 0.142E-02 -.628E-03 -.228E-03
0.141E+03 0.553E+02 -.196E+02 -.157E+03 -.836E+02 0.193E+02 0.169E+02 0.283E+02 0.266E+00 -.195E-02 -.610E-03 -.234E-02
-----------------------------------------------------------------------------------------------
-.187E+02 -.585E+02 -.179E+02 0.284E-13 -.128E-12 -.249E-13 0.187E+02 0.585E+02 0.179E+02 -.151E-02 -.689E-02 -.379E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74576 10.22719 10.71688 0.000845 0.031119 -0.000922
6.81379 10.95273 9.36581 0.011115 0.007351 0.010743
7.54878 12.06140 9.53275 -0.000906 -0.006194 -0.031051
5.02784 7.63180 11.27492 -0.019551 -0.009145 0.008010
24.52243 10.16667 9.69263 -0.000818 -0.017708 0.012740
3.59847 11.93756 10.49808 -0.024312 -0.007713 -0.004244
6.81831 10.44576 8.39139 0.003508 -0.004929 -0.000003
8.14367 12.49128 8.72055 -0.005965 -0.011632 0.021011
7.59230 12.58531 10.49230 0.000098 0.010428 0.000251
5.61913 6.72004 11.43556 -0.003114 -0.006810 -0.005547
4.65995 7.99756 12.24700 0.009220 0.000332 -0.002234
4.16323 7.39889 10.63470 0.001735 0.003402 0.003181
25.60075 9.85751 9.70225 -0.001731 0.004539 0.003897
24.38952 10.70952 8.72967 -0.005969 0.002872 -0.008101
24.41094 10.86133 10.55613 0.001196 -0.007207 -0.006484
2.51151 11.83979 10.37027 0.015498 0.005517 -0.000748
3.79770 12.51479 11.41529 0.002798 -0.002723 0.010303
4.01572 12.47960 9.63388 0.002038 0.010510 0.004724
5.86898 8.59238 10.62841 0.018412 -0.010308 -0.011994
23.78428 9.02820 9.79441 0.009507 0.012439 -0.000732
4.14045 10.61679 10.58810 -0.013604 -0.004141 -0.002800
-----------------------------------------------------------------------------------
total drift: -0.015672 -0.014365 -0.003252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7421404316 eV
energy without entropy= -111.7232786902 energy(sigma->0) = -111.73585318
d Force = 0.7853635E-05[-0.605E-06, 0.163E-04] d Energy = 0.2583584E-04-0.180E-04
d Force =-0.8141607E-01[-0.813E-01,-0.815E-01] d Ewald =-0.8141607E-01 0.408E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7449829E-04 (-0.9812585E-03)
number of electron 54.0000003 magnetization 1.7418988
augmentation part 2.3916426 magnetization 0.1727029
free energy = -0.111742210445E+03 energy without entropy= -0.111723632867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7427679E-05 (-0.2498127E-04)
number of electron 54.0000003 magnetization 1.7417950
augmentation part 2.3922084 magnetization 0.1787177
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3539
0.3539
free energy = -0.111742217873E+03 energy without entropy= -0.111722796315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4470580E-05 (-0.1857859E-05)
number of electron 54.0000003 magnetization 1.7417950
augmentation part 2.3922084 magnetization 0.1787177
free energy = -0.111742222343E+03 energy without entropy= -0.111723205375E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3508 2 -59.1251 3 -59.3986 4 -60.0124 5 -59.2677
6 -60.0904 7 -42.5350 8 -42.5477 9 -42.5461 10 -42.2560
11 -42.3237 12 -42.2307 13 -42.1604 14 -41.4913 15 -41.4757
16 -42.3504 17 -42.3636 18 -42.3394 19 -81.0699 20 -79.6943
21 -81.0957
E-fermi : -4.5626 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 -25.9390 1.00000
2 -25.4819 1.00000
3 -24.4450 1.00000
4 -19.3841 1.00000
5 -17.5436 1.00000
6 -17.1599 1.00000
7 -15.7164 1.00000
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16 -10.7275 1.00000
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18 -10.3534 1.00000
19 -9.5425 1.00000
20 -9.0464 1.00000
21 -8.1883 1.00000
22 -7.8733 1.00000
23 -7.8129 1.00000
24 -7.3762 1.00000
25 -7.2641 1.00000
26 -6.4545 1.00000
27 -5.3949 1.00000
28 -4.6627 0.87028
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31 -0.5893 -0.00000
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48 0.5657 -0.00000
49 0.5849 -0.00000
50 0.5988 -0.00000
51 0.6288 -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 -25.8475 1.00000
2 -25.3915 1.00000
3 -23.5500 1.00000
4 -19.3427 1.00000
5 -17.5141 1.00000
6 -17.1394 1.00000
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10 -12.2135 1.00000
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14 -11.1328 1.00000
15 -10.9263 1.00000
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19 -9.1113 1.00000
20 -8.8626 1.00000
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22 -7.7878 1.00000
23 -7.7239 1.00000
24 -7.3321 1.00000
25 -7.1690 1.00000
26 -4.9895 1.00506
27 -4.4607 0.12466
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48 0.5821 -0.00000
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50 0.6324 -0.00000
51 0.6411 -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
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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
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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
19.673 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
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total augmentation occupancy for first ion, spin component: 1
9.194 -4.591 -1.679 -1.543 -1.674 0.657 0.494 0.663
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-1.543 0.953 -0.447 2.596 -0.511 0.145 -0.585 0.166
-1.674 1.177 -0.461 -0.511 4.967 0.220 0.166 -1.551
0.657 -0.418 -1.629 0.145 0.220 0.545 -0.040 -0.091
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total augmentation occupancy for first ion, spin component: 2
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0.015 0.067 0.156 0.157 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 1071.70867 1779.73354 186.84385 201.83727 -339.88300 -317.65220
Hartree 1717.68441 2180.14571 1043.04191 103.65130 -274.11216 -228.46156
E(xc) -214.42586 -213.34875 -214.35624 0.75523 0.00591 -0.32769
Local -3355.12285 -4499.28834 -1822.92818 -298.09817 611.25806 540.24417
n-local -86.16138 -84.22723 -95.25635 -1.82287 -3.11528 -1.47507
augment 13.18489 12.10586 16.49859 0.24427 0.64358 0.28214
Kinetic 848.97008 821.10806 881.78385 -6.49361 5.11677 7.33362
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2178809 -2.8269998 -3.4284228 0.0734147 -0.0861055 -0.0565900
in kB -0.4296347 -0.3774462 -0.4577451 0.0098020 -0.0114964 -0.0075556
external PRESSURE = -0.4216087 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.981E+02 -.584E+02 -.818E+02 0.988E+02 0.591E+02 0.799E+02 -.636E+00 -.709E+00 0.194E+01 0.611E-03 -.757E-04 0.381E-02
-.450E+02 0.298E+02 0.775E+02 0.435E+02 -.315E+02 -.764E+02 0.155E+01 0.170E+01 -.106E+01 -.684E-02 -.383E-02 0.232E-02
-.126E+03 -.128E+03 0.164E+02 0.126E+03 0.128E+03 -.164E+02 -.681E+00 -.547E+00 -.187E-01 -.155E-02 0.247E-02 0.848E-02
0.677E+02 0.169E+03 -.791E+02 -.718E+02 -.174E+03 0.821E+02 0.411E+01 0.511E+01 -.297E+01 0.410E-02 0.610E-02 -.114E-02
-.504E+02 -.112E+03 0.109E+02 0.515E+02 0.117E+03 -.112E+02 -.110E+01 -.427E+01 0.326E+00 0.715E-02 0.119E-01 -.615E-02
0.112E+03 -.163E+03 0.117E+01 -.115E+03 0.170E+03 -.172E+01 0.301E+01 -.641E+01 0.544E+00 0.845E-02 -.427E-04 -.206E-02
-.132E+02 0.256E+02 0.702E+02 0.132E+02 -.282E+02 -.751E+02 -.356E-01 0.258E+01 0.492E+01 -.993E-03 0.850E-03 0.583E-03
-.462E+02 -.357E+02 0.458E+02 0.493E+02 0.379E+02 -.500E+02 -.310E+01 -.223E+01 0.424E+01 -.759E-03 0.918E-03 0.671E-03
-.238E+02 -.458E+02 -.477E+02 0.240E+02 0.485E+02 0.526E+02 -.248E+00 -.273E+01 -.500E+01 -.264E-04 -.178E-02 0.215E-03
-.282E+02 0.734E+02 -.184E+02 0.313E+02 -.782E+02 0.192E+02 -.306E+01 0.475E+01 -.836E+00 0.373E-03 0.351E-03 0.741E-03
0.277E+02 0.674E+01 -.708E+02 -.296E+02 -.495E+01 0.758E+02 0.192E+01 -.179E+01 -.497E+01 -.816E-04 0.150E-02 0.145E-03
0.580E+02 0.413E+02 0.287E+02 -.624E+02 -.425E+02 -.320E+02 0.445E+01 0.121E+01 0.328E+01 0.117E-03 0.834E-05 -.231E-03
-.596E+02 0.728E+01 0.725E+00 0.644E+02 -.869E+01 -.680E+00 -.488E+01 0.141E+01 -.421E-01 0.191E-02 0.104E-02 -.360E-03
0.597E+01 -.380E+02 0.530E+02 -.663E+01 0.406E+02 -.576E+02 0.662E+00 -.256E+01 0.462E+01 0.503E-03 0.184E-02 -.144E-02
0.500E+01 -.462E+02 -.456E+02 -.556E+01 0.495E+02 0.497E+02 0.560E+00 -.329E+01 -.415E+01 0.658E-03 0.258E-02 0.119E-02
0.776E+02 -.138E+02 0.779E+01 -.832E+02 0.133E+02 -.845E+01 0.565E+01 0.488E+00 0.666E+00 0.687E-03 -.641E-03 -.950E-04
0.545E+01 -.549E+02 -.559E+02 -.448E+01 0.579E+02 0.606E+02 -.967E+00 -.297E+01 -.466E+01 0.155E-02 0.126E-03 -.812E-03
-.246E+01 -.547E+02 0.512E+02 0.454E+01 0.575E+02 -.556E+02 -.208E+01 -.279E+01 0.440E+01 0.107E-02 -.170E-02 0.245E-03
-.155E+03 0.119E+03 0.510E+02 0.181E+03 -.126E+03 -.706E+02 -.259E+02 0.761E+01 0.196E+02 -.710E-02 0.957E-02 -.104E-02
0.129E+03 0.165E+03 -.136E+02 -.151E+03 -.200E+03 0.168E+02 0.226E+02 0.356E+02 -.316E+01 -.154E-01 0.819E-02 -.759E-03
0.141E+03 0.554E+02 -.194E+02 -.157E+03 -.837E+02 0.190E+02 0.169E+02 0.283E+02 0.295E+00 0.224E-01 -.391E-02 0.304E-01
-----------------------------------------------------------------------------------------------
-.187E+02 -.586E+02 -.179E+02 0.853E-13 0.426E-13 0.320E-13 0.187E+02 0.585E+02 0.179E+02 0.168E-01 0.355E-01 0.348E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74534 10.22788 10.71685 0.002773 0.013154 0.000040
6.81389 10.95271 9.36614 0.002716 -0.009865 -0.004010
7.54871 12.06110 9.53228 0.010160 0.020173 -0.005571
5.02776 7.63180 11.27491 -0.008940 -0.004673 0.002055
24.52239 10.16667 9.69283 0.004212 -0.025559 0.002850
3.59820 11.93739 10.49821 -0.017056 0.008421 -0.003859
6.81867 10.44506 8.39181 0.003056 -0.003372 0.006405
8.14429 12.49055 8.72049 -0.005747 -0.011651 0.017481
7.59182 12.58603 10.49204 -0.000496 0.001250 -0.016749
5.61912 6.72001 11.43474 -0.003598 -0.008191 -0.004449
4.66047 7.99718 12.24708 0.006280 0.001727 0.003514
4.16319 7.39943 10.63478 -0.002956 0.002369 0.000676
25.60091 9.85765 9.70231 -0.005730 0.005999 0.003184
24.38937 10.70934 8.72966 -0.005368 0.001984 -0.005087
24.41088 10.86111 10.55597 -0.000986 -0.001055 0.001230
2.51144 11.84020 10.37013 0.008983 0.003498 -0.000555
3.79759 12.51408 11.41596 0.000247 -0.005382 0.006413
4.01564 12.48054 9.63446 -0.000206 0.005755 0.009310
5.86917 8.59262 10.62859 0.016212 -0.000540 -0.009436
23.78461 9.02798 9.79445 0.010849 0.013280 -0.000079
4.14006 10.61680 10.58731 -0.014405 -0.007322 -0.003365
-----------------------------------------------------------------------------------
total drift: -0.012302 -0.013440 -0.005049
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7422223432 eV
energy without entropy= -111.7232053748 energy(sigma->0) = -111.73588335
d Force = 0.8729544E-04[ 0.614E-04, 0.113E-03] d Energy = 0.8191167E-04 0.538E-05
d Force =-0.4493522E-01[-0.446E-01,-0.452E-01] d Ewald =-0.4493523E-01 0.707E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000082 1 .order -0.000087 -0.000113 -0.000061
(g-gl).g = 0.258E-03 g.g = 0.324E-03 gl.gl = 0.256E-03
g(Force) = 0.324E-03 g(Stress)= 0.000E+00 ortho =-0.294E-05
gamma = 1.00847
trial = 0.35235
opt step = 0.77065 (harmonic = 0.77065) maximal distance =0.00204657
next E = -111.742264 (d E = -0.00012)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1900394E-04 (-0.1368363E-02)
number of electron 54.0000003 magnetization 1.7423457
augmentation part 2.3912248 magnetization 0.1676475
free energy = -0.111742236877E+03 energy without entropy= -0.111724310571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5196755E-04 (-0.4745474E-04)
number of electron 54.0000003 magnetization 1.7420546
augmentation part 2.3931054 magnetization 0.1878357
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2841
0.2841
free energy = -0.111742184909E+03 energy without entropy= -0.111721506011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1984840E-05 (-0.1012637E-04)
number of electron 54.0000003 magnetization 1.7418195
augmentation part 2.3923234 magnetization 0.1807977
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5517
0.5517 0.5517
free energy = -0.111742186894E+03 energy without entropy= -0.111722597843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3903230E-04 (-0.5846485E-05)
number of electron 54.0000003 magnetization 1.7420883
augmentation part 2.3909699 magnetization 0.1647982
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7017
1.2943 0.4054 0.4054
free energy = -0.111742225926E+03 energy without entropy= -0.111724627230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1434257E-04 (-0.2943733E-05)
number of electron 54.0000003 magnetization 1.7420680
augmentation part 2.3920100 magnetization 0.1772460
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9805
2.3438 0.8089 0.3846 0.3846
free energy = -0.111742211584E+03 energy without entropy= -0.111723060630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2591569E-04 (-0.7843002E-06)
number of electron 54.0000003 magnetization 1.7420849
augmentation part 2.3918420 magnetization 0.1755830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9855
2.1040 1.3075 0.7455 0.3852 0.3852
free energy = -0.111742237499E+03 energy without entropy= -0.111723315489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.8479953E-05 (-0.7676425E-06)
number of electron 54.0000003 magnetization 1.7420849
augmentation part 2.3918420 magnetization 0.1755830
free energy = -0.111742245979E+03 energy without entropy= -0.111723465074E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3512 2 -59.1239 3 -59.3984 4 -60.0099 5 -59.2683
6 -60.0903 7 -42.5331 8 -42.5481 9 -42.5403 10 -42.2558
11 -42.3255 12 -42.2317 13 -42.1604 14 -41.4961 15 -41.4763
16 -42.3511 17 -42.3605 18 -42.3369 19 -81.0672 20 -79.6948
21 -81.0967
E-fermi : -4.5632 XC(G=0): -0.2799 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9380 1.00000
2 -25.4807 1.00000
3 -24.4462 1.00000
4 -19.3858 1.00000
5 -17.5425 1.00000
6 -17.1589 1.00000
7 -15.7178 1.00000
8 -14.7318 1.00000
9 -13.3716 1.00000
10 -12.2616 1.00000
11 -11.9367 1.00000
12 -11.4306 1.00000
13 -11.3489 1.00000
14 -11.1688 1.00000
15 -10.9413 1.00000
16 -10.7284 1.00000
17 -10.4002 1.00000
18 -10.3556 1.00000
19 -9.5434 1.00000
20 -9.0451 1.00000
21 -8.1871 1.00000
22 -7.8720 1.00000
23 -7.8135 1.00000
24 -7.3767 1.00000
25 -7.2632 1.00000
26 -6.4553 1.00000
27 -5.3957 1.00000
28 -4.6637 0.87152
29 -2.1068 -0.00000
30 -0.7169 -0.00000
31 -0.5886 -0.00000
32 -0.3341 -0.00000
33 -0.2302 -0.00000
34 -0.1142 -0.00000
35 -0.0746 -0.00000
36 0.1461 -0.00000
37 0.1717 -0.00000
38 0.2219 -0.00000
39 0.2739 -0.00000
40 0.3090 -0.00000
41 0.3558 -0.00000
42 0.3719 -0.00000
43 0.4329 -0.00000
44 0.4730 -0.00000
45 0.4856 -0.00000
46 0.5274 -0.00000
47 0.5722 -0.00000
48 0.5845 -0.00000
49 0.5925 -0.00000
50 0.6132 -0.00000
51 0.6478 -0.00000
52 0.6556 -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 -25.3905 1.00000
3 -23.5511 1.00000
4 -19.3444 1.00000
5 -17.5131 1.00000
6 -17.1384 1.00000
7 -15.3917 1.00000
8 -14.6607 1.00000
9 -13.2700 1.00000
10 -12.2121 1.00000
11 -11.8700 1.00000
12 -11.3770 1.00000
13 -11.3159 1.00000
14 -11.1316 1.00000
15 -10.9262 1.00000
16 -10.3482 1.00000
17 -10.2606 1.00000
18 -10.0790 1.00000
19 -9.1121 1.00000
20 -8.8612 1.00000
21 -8.0042 1.00000
22 -7.7864 1.00000
23 -7.7247 1.00000
24 -7.3326 1.00000
25 -7.1679 1.00000
26 -4.9903 1.00503
27 -4.4608 0.12345
28 -3.1532 -0.00000
29 -2.0409 -0.00000
30 -0.6198 -0.00000
31 -0.4810 -0.00000
32 -0.2748 -0.00000
33 -0.1495 -0.00000
34 -0.0669 -0.00000
35 0.0873 -0.00000
36 0.1578 -0.00000
37 0.2029 -0.00000
38 0.2708 -0.00000
39 0.2987 -0.00000
40 0.3409 -0.00000
41 0.3801 -0.00000
42 0.3981 -0.00000
43 0.4636 -0.00000
44 0.4733 -0.00000
45 0.4881 -0.00000
46 0.5300 -0.00000
47 0.5702 -0.00000
48 0.5787 -0.00000
49 0.5872 -0.00000
50 0.6293 -0.00000
51 0.6344 -0.00000
52 0.6715 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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
9.190 -4.589 -1.672 -1.545 -1.673 0.655 0.495 0.663
-4.589 2.590 1.175 0.955 1.177 -0.416 -0.251 -0.423
-1.672 1.175 5.114 -0.448 -0.461 -1.626 0.146 0.220
-1.545 0.955 -0.448 2.598 -0.510 0.146 -0.585 0.165
-1.673 1.177 -0.461 -0.510 4.970 0.220 0.166 -1.552
0.655 -0.416 -1.626 0.146 0.220 0.544 -0.040 -0.091
0.495 -0.251 0.146 -0.585 0.166 -0.040 0.156 -0.047
0.663 -0.423 0.220 0.165 -1.552 -0.091 -0.047 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 0.057 -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 0.138 -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 1072.04718 1779.74528 186.54616 201.74586 -339.71792 -317.65097
Hartree 1717.80742 2180.18951 1042.97903 103.59654 -274.03140 -228.47290
E(xc) -214.42729 -213.34827 -214.35872 0.75482 0.00724 -0.32912
Local -3355.54652 -4499.33379 -1822.63790 -297.95592 610.99873 540.29937
n-local -86.14043 -84.23565 -95.23891 -1.82258 -3.12243 -1.46216
augment 13.17958 12.10455 16.49616 0.24496 0.64687 0.27457
Kinetic 848.94146 821.10294 881.80511 -6.48298 5.14228 7.27940
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1944593 -2.8312919 -3.4649154 0.0807046 -0.0766310 -0.0618232
in kB -0.4265075 -0.3780193 -0.4626174 0.0107753 -0.0102314 -0.0082543
external PRESSURE = -0.4223814 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.981E+02 -.584E+02 -.819E+02 0.987E+02 0.591E+02 0.800E+02 -.638E+00 -.746E+00 0.193E+01 0.285E-04 -.112E-02 -.916E-03
-.450E+02 0.299E+02 0.774E+02 0.435E+02 -.316E+02 -.764E+02 0.155E+01 0.170E+01 -.107E+01 0.180E-02 0.880E-03 -.203E-02
-.126E+03 -.128E+03 0.165E+02 0.126E+03 0.128E+03 -.164E+02 -.675E+00 -.534E+00 -.796E-04 0.155E-02 0.109E-02 -.140E-02
0.677E+02 0.169E+03 -.790E+02 -.718E+02 -.174E+03 0.820E+02 0.412E+01 0.511E+01 -.297E+01 -.444E-03 -.124E-02 -.122E-03
-.503E+02 -.112E+03 0.109E+02 0.515E+02 0.117E+03 -.112E+02 -.110E+01 -.427E+01 0.313E+00 -.270E-02 -.436E-02 0.267E-02
0.112E+03 -.163E+03 0.110E+01 -.115E+03 0.170E+03 -.164E+01 0.302E+01 -.640E+01 0.537E+00 -.244E-02 0.195E-02 0.250E-04
-.132E+02 0.257E+02 0.702E+02 0.133E+02 -.283E+02 -.751E+02 -.373E-01 0.258E+01 0.491E+01 0.252E-03 -.700E-04 -.528E-03
-.462E+02 -.356E+02 0.458E+02 0.493E+02 0.378E+02 -.500E+02 -.311E+01 -.223E+01 0.423E+01 0.231E-03 0.131E-03 -.182E-03
-.237E+02 -.458E+02 -.476E+02 0.240E+02 0.486E+02 0.526E+02 -.245E+00 -.273E+01 -.499E+01 0.330E-03 0.349E-03 -.111E-03
-.282E+02 0.734E+02 -.183E+02 0.313E+02 -.782E+02 0.191E+02 -.306E+01 0.475E+01 -.831E+00 -.109E-04 -.301E-03 0.346E-04
0.277E+02 0.676E+01 -.709E+02 -.296E+02 -.496E+01 0.758E+02 0.191E+01 -.179E+01 -.498E+01 -.268E-03 -.280E-03 0.208E-03
0.580E+02 0.412E+02 0.287E+02 -.624E+02 -.424E+02 -.320E+02 0.446E+01 0.120E+01 0.328E+01 -.214E-03 -.281E-03 -.558E-04
-.596E+02 0.727E+01 0.729E+00 0.644E+02 -.867E+01 -.687E+00 -.488E+01 0.141E+01 -.416E-01 -.107E-02 -.251E-03 0.890E-04
0.598E+01 -.380E+02 0.530E+02 -.664E+01 0.406E+02 -.576E+02 0.662E+00 -.256E+01 0.462E+01 -.143E-03 -.631E-03 0.749E-03
0.501E+01 -.462E+02 -.456E+02 -.557E+01 0.495E+02 0.497E+02 0.561E+00 -.330E+01 -.415E+01 -.331E-03 -.841E-03 -.434E-03
0.776E+02 -.138E+02 0.780E+01 -.832E+02 0.133E+02 -.847E+01 0.565E+01 0.484E+00 0.668E+00 -.494E-03 0.175E-03 0.417E-04
0.545E+01 -.549E+02 -.560E+02 -.448E+01 0.578E+02 0.606E+02 -.967E+00 -.296E+01 -.466E+01 -.431E-03 0.395E-03 0.112E-03
-.246E+01 -.547E+02 0.511E+02 0.454E+01 0.575E+02 -.555E+02 -.208E+01 -.280E+01 0.439E+01 -.270E-03 0.374E-03 -.221E-03
-.155E+03 0.119E+03 0.509E+02 0.181E+03 -.126E+03 -.704E+02 -.259E+02 0.761E+01 0.195E+02 0.361E-03 -.401E-02 -.121E-02
0.129E+03 0.165E+03 -.136E+02 -.151E+03 -.200E+03 0.167E+02 0.225E+02 0.356E+02 -.315E+01 0.791E-03 0.120E-02 0.182E-03
0.141E+03 0.556E+02 -.191E+02 -.157E+03 -.839E+02 0.187E+02 0.169E+02 0.283E+02 0.342E+00 -.464E-02 0.306E-04 -.216E-02
-----------------------------------------------------------------------------------------------
-.187E+02 -.585E+02 -.179E+02 0.568E-13 -.284E-13 -.959E-13 0.187E+02 0.585E+02 0.179E+02 -.810E-02 -.681E-02 -.526E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74485 10.22870 10.71681 0.007746 -0.008583 0.006029
6.81401 10.95268 9.36653 -0.010556 -0.033715 -0.023468
7.54862 12.06074 9.53172 0.024694 0.055146 0.028209
5.02766 7.63180 11.27489 0.005243 0.001491 -0.005604
24.52234 10.16666 9.69306 0.011100 -0.030559 -0.008173
3.59787 11.93718 10.49837 -0.006292 0.027684 -0.005526
6.81911 10.44422 8.39230 0.002929 -0.000540 0.014277
8.14503 12.48967 8.72042 -0.004767 -0.011028 0.012963
7.59127 12.58688 10.49172 -0.001067 -0.010373 -0.038209
5.61910 6.71998 11.43377 -0.003194 -0.010585 -0.003227
4.66109 7.99673 12.24716 0.002754 0.004278 0.011811
4.16315 7.40008 10.63488 -0.009467 0.001136 -0.003429
25.60110 9.85781 9.70238 -0.009508 0.006922 0.001128
24.38919 10.70914 8.72966 -0.003756 -0.000182 -0.002972
24.41080 10.86085 10.55578 -0.003430 0.008621 0.011735
2.51134 11.84069 10.36996 0.001034 0.001457 -0.000890
3.79746 12.51323 11.41674 -0.001979 -0.008543 0.001738
4.01554 12.48165 9.63515 -0.002967 -0.000343 0.015768
5.86940 8.59291 10.62880 0.009865 0.010604 -0.006502
23.78500 9.02770 9.79450 0.007305 0.010097 -0.000511
4.13958 10.61681 10.58637 -0.015685 -0.012983 -0.005147
-----------------------------------------------------------------------------------
total drift: -0.014257 -0.014939 -0.004053
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7422459793 eV
energy without entropy= -111.7234650745 energy(sigma->0) = -111.73598568
d Force = 0.3158607E-04[-0.975E-05, 0.729E-04] d Energy = 0.2363602E-04 0.795E-05
d Force =-0.5254845E-01[-0.521E-01,-0.530E-01] d Ewald =-0.5254846E-01 0.116E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5497498E-04 (-0.3718503E-03)
number of electron 54.0000003 magnetization 1.7421540
augmentation part 2.3917330 magnetization 0.1746135
free energy = -0.111742292474E+03 energy without entropy= -0.111723500711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.8590971E-05 (-0.9014501E-05)
number of electron 54.0000003 magnetization 1.7421540
augmentation part 2.3917330 magnetization 0.1746135
free energy = -0.111742301065E+03 energy without entropy= -0.111723440100E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3506 2 -59.1233 3 -59.3983 4 -60.0093 5 -59.2691
6 -60.0904 7 -42.5339 8 -42.5508 9 -42.5406 10 -42.2555
11 -42.3258 12 -42.2322 13 -42.1618 14 -41.4939 15 -41.4775
16 -42.3532 17 -42.3603 18 -42.3363 19 -81.0655 20 -79.6969
21 -81.0963
E-fermi : -4.5637 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 -25.9365 1.00000
2 -25.4792 1.00000
3 -24.4494 1.00000
4 -19.3844 1.00000
5 -17.5421 1.00000
6 -17.1587 1.00000
7 -15.7180 1.00000
8 -14.7330 1.00000
9 -13.3709 1.00000
10 -12.2605 1.00000
11 -11.9367 1.00000
12 -11.4300 1.00000
13 -11.3489 1.00000
14 -11.1683 1.00000
15 -10.9410 1.00000
16 -10.7301 1.00000
17 -10.3992 1.00000
18 -10.3561 1.00000
19 -9.5451 1.00000
20 -9.0461 1.00000
21 -8.1870 1.00000
22 -7.8714 1.00000
23 -7.8138 1.00000
24 -7.3757 1.00000
25 -7.2627 1.00000
26 -6.4565 1.00000
27 -5.3965 1.00000
28 -4.6641 0.87120
29 -2.1080 -0.00000
30 -0.7171 -0.00000
31 -0.5882 -0.00000
32 -0.3337 -0.00000
33 -0.2286 -0.00000
34 -0.1123 -0.00000
35 -0.0752 -0.00000
36 0.1446 -0.00000
37 0.1704 -0.00000
38 0.2199 -0.00000
39 0.2725 -0.00000
40 0.3077 -0.00000
41 0.3542 -0.00000
42 0.3726 -0.00000
43 0.4331 -0.00000
44 0.4730 -0.00000
45 0.4872 -0.00000
46 0.5255 -0.00000
47 0.5707 -0.00000
48 0.5824 -0.00000
49 0.5934 -0.00000
50 0.6120 -0.00000
51 0.6445 -0.00000
52 0.6561 -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 -25.3889 1.00000
3 -23.5541 1.00000
4 -19.3430 1.00000
5 -17.5126 1.00000
6 -17.1382 1.00000
7 -15.3918 1.00000
8 -14.6619 1.00000
9 -13.2693 1.00000
10 -12.2110 1.00000
11 -11.8701 1.00000
12 -11.3763 1.00000
13 -11.3159 1.00000
14 -11.1311 1.00000
15 -10.9259 1.00000
16 -10.3472 1.00000
17 -10.2611 1.00000
18 -10.0801 1.00000
19 -9.1137 1.00000
20 -8.8621 1.00000
21 -8.0040 1.00000
22 -7.7857 1.00000
23 -7.7251 1.00000
24 -7.3315 1.00000
25 -7.1674 1.00000
26 -4.9912 1.00500
27 -4.4615 0.12380
28 -3.1534 -0.00000
29 -2.0420 -0.00000
30 -0.6207 -0.00000
31 -0.4820 -0.00000
32 -0.2764 -0.00000
33 -0.1520 -0.00000
34 -0.0690 -0.00000
35 0.0867 -0.00000
36 0.1578 -0.00000
37 0.2024 -0.00000
38 0.2721 -0.00000
39 0.2981 -0.00000
40 0.3422 -0.00000
41 0.3791 -0.00000
42 0.3974 -0.00000
43 0.4616 -0.00000
44 0.4730 -0.00000
45 0.4880 -0.00000
46 0.5308 -0.00000
47 0.5721 -0.00000
48 0.5769 -0.00000
49 0.5879 -0.00000
50 0.6282 -0.00000
51 0.6351 -0.00000
52 0.6733 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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
9.187 -4.587 -1.674 -1.548 -1.667 0.655 0.496 0.661
-4.587 2.589 1.176 0.956 1.173 -0.416 -0.251 -0.421
-1.674 1.176 5.112 -0.449 -0.460 -1.625 0.147 0.220
-1.548 0.956 -0.449 2.598 -0.509 0.146 -0.585 0.165
-1.667 1.173 -0.460 -0.509 4.967 0.219 0.166 -1.551
0.655 -0.416 -1.625 0.146 0.219 0.543 -0.040 -0.091
0.496 -0.251 0.147 -0.585 0.166 -0.040 0.156 -0.046
0.661 -0.421 0.220 0.165 -1.551 -0.091 -0.046 0.510
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 0.291 0.068 0.258 0.057 -0.002 -0.009 -0.003
0.014 0.068 0.156 0.157 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.157 0.560 0.137 -0.005 -0.050 -0.003
0.017 0.057 0.055 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 -0.003 -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 1072.16669 1779.68700 186.45083 201.70488 -339.60833 -317.64578
Hartree 1717.88759 2180.15360 1042.89632 103.57814 -274.00607 -228.43661
E(xc) -214.42698 -213.34763 -214.35895 0.75467 0.00764 -0.32895
Local -3355.73936 -4499.24109 -1822.45518 -297.90091 610.89925 540.22469
n-local -86.14302 -84.24431 -95.24145 -1.82250 -3.11741 -1.47112
augment 13.18007 12.10519 16.49706 0.24474 0.64400 0.27822
Kinetic 848.94422 821.10332 881.81791 -6.48312 5.10659 7.30920
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1866423 -2.8397762 -3.4493057 0.0759124 -0.0743309 -0.0703458
in kB -0.4254638 -0.3791521 -0.4605333 0.0101354 -0.0099243 -0.0093922
external PRESSURE = -0.4217164 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.584E+02 -.819E+02 0.987E+02 0.591E+02 0.800E+02 -.640E+00 -.748E+00 0.194E+01 -.520E-03 0.124E-02 0.225E-02
-.451E+02 0.298E+02 0.774E+02 0.435E+02 -.316E+02 -.763E+02 0.155E+01 0.170E+01 -.107E+01 0.401E-03 0.549E-02 0.956E-03
-.125E+03 -.128E+03 0.165E+02 0.126E+03 0.128E+03 -.165E+02 -.678E+00 -.539E+00 0.662E-03 -.380E-02 -.356E-02 0.208E-02
0.677E+02 0.169E+03 -.790E+02 -.718E+02 -.174E+03 0.820E+02 0.412E+01 0.511E+01 -.297E+01 0.633E-03 0.105E-02 0.817E-03
-.504E+02 -.113E+03 0.109E+02 0.515E+02 0.117E+03 -.112E+02 -.110E+01 -.427E+01 0.311E+00 0.807E-03 0.564E-02 0.307E-02
0.112E+03 -.163E+03 0.106E+01 -.115E+03 0.170E+03 -.159E+01 0.302E+01 -.640E+01 0.535E+00 0.392E-02 0.215E-04 -.101E-02
-.132E+02 0.257E+02 0.701E+02 0.133E+02 -.283E+02 -.751E+02 -.383E-01 0.258E+01 0.492E+01 -.234E-03 0.103E-02 -.357E-03
-.462E+02 -.356E+02 0.458E+02 0.493E+02 0.378E+02 -.500E+02 -.311E+01 -.222E+01 0.424E+01 -.391E-03 0.517E-03 -.191E-03
-.237E+02 -.459E+02 -.476E+02 0.240E+02 0.486E+02 0.525E+02 -.243E+00 -.273E+01 -.499E+01 0.654E-04 -.795E-03 0.686E-03
-.282E+02 0.734E+02 -.183E+02 0.313E+02 -.782E+02 0.191E+02 -.306E+01 0.475E+01 -.828E+00 -.826E-04 0.483E-04 0.674E-03
0.276E+02 0.676E+01 -.709E+02 -.295E+02 -.497E+01 0.759E+02 0.191E+01 -.179E+01 -.498E+01 -.330E-03 0.335E-03 0.649E-04
0.580E+02 0.412E+02 0.287E+02 -.624E+02 -.424E+02 -.320E+02 0.446E+01 0.120E+01 0.328E+01 -.389E-04 -.427E-03 0.177E-03
-.596E+02 0.726E+01 0.731E+00 0.644E+02 -.866E+01 -.688E+00 -.488E+01 0.141E+01 -.412E-01 0.384E-03 0.363E-03 -.166E-03
0.598E+01 -.380E+02 0.530E+02 -.665E+01 0.406E+02 -.576E+02 0.663E+00 -.256E+01 0.462E+01 0.376E-03 0.561E-03 0.327E-03
0.501E+01 -.462E+02 -.456E+02 -.558E+01 0.495E+02 0.497E+02 0.562E+00 -.330E+01 -.415E+01 -.277E-03 0.655E-03 0.286E-03
0.776E+02 -.138E+02 0.780E+01 -.832E+02 0.133E+02 -.848E+01 0.565E+01 0.484E+00 0.669E+00 -.268E-03 -.356E-03 -.610E-04
0.544E+01 -.548E+02 -.560E+02 -.448E+01 0.578E+02 0.606E+02 -.968E+00 -.296E+01 -.466E+01 0.727E-03 0.588E-03 -.154E-03
-.247E+01 -.547E+02 0.511E+02 0.455E+01 0.575E+02 -.555E+02 -.208E+01 -.280E+01 0.439E+01 0.591E-03 -.637E-03 -.369E-03
-.155E+03 0.119E+03 0.508E+02 0.181E+03 -.126E+03 -.703E+02 -.259E+02 0.760E+01 0.195E+02 -.709E-02 -.305E-02 0.881E-03
0.129E+03 0.165E+03 -.136E+02 -.151E+03 -.200E+03 0.167E+02 0.225E+02 0.357E+02 -.315E+01 -.127E-01 0.447E-02 0.285E-03
0.141E+03 0.556E+02 -.190E+02 -.158E+03 -.840E+02 0.186E+02 0.169E+02 0.283E+02 0.361E+00 0.143E-01 0.159E-02 0.209E-01
-----------------------------------------------------------------------------------------------
-.187E+02 -.585E+02 -.180E+02 -.284E-13 -.114E-12 0.000E+00 0.187E+02 0.585E+02 0.179E+02 -.357E-02 0.148E-01 0.311E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74465 10.22905 10.71682 0.006658 -0.016477 0.005398
6.81401 10.95250 9.36661 -0.002834 -0.019680 -0.020498
7.54870 12.06084 9.53159 0.014849 0.040696 0.029760
5.02764 7.63180 11.27486 0.010540 0.004543 -0.007906
24.52237 10.16651 9.69313 0.011206 -0.024968 -0.016514
3.59769 11.93722 10.49842 -0.001479 0.029758 -0.002907
6.81934 10.44381 8.39262 0.003194 -0.002153 0.011431
8.14536 12.48919 8.72045 -0.001848 -0.007938 0.008454
7.59099 12.58724 10.49138 -0.000585 -0.009251 -0.036402
5.61908 6.71991 11.43328 -0.003356 -0.010489 -0.002633
4.66140 7.99653 12.24726 0.001795 0.004673 0.012930
4.16308 7.40040 10.63491 -0.010806 0.001000 -0.004421
25.60114 9.85792 9.70241 -0.008227 0.006416 0.002052
24.38908 10.70904 8.72964 -0.003063 -0.000834 0.000140
24.41075 10.86077 10.55575 -0.003113 0.008528 0.013483
2.51130 11.84094 10.36988 -0.003208 0.000920 -0.001017
3.79739 12.51278 11.41713 -0.003192 -0.008763 0.000176
4.01548 12.48218 9.63557 -0.002718 -0.001292 0.015080
5.86956 8.59310 10.62886 0.005459 0.011469 -0.005397
23.78522 9.02762 9.79452 0.005343 0.006170 0.001418
4.13928 10.61676 10.58589 -0.014614 -0.012328 -0.002627
-----------------------------------------------------------------------------------
total drift: -0.013946 -0.015386 -0.003406
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7423010653 eV
energy without entropy= -111.7234400997 energy(sigma->0) = -111.73601408
d Force = 0.4977027E-04[ 0.425E-04, 0.570E-04] d Energy = 0.5508600E-04-0.532E-05
d Force = 0.3409903E-01[ 0.342E-01, 0.340E-01] d Ewald = 0.3409903E-01 0.655E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000055 1 .order -0.000050 -0.000057 -0.000043
(g-gl).g = 0.641E-03 g.g = 0.603E-03 gl.gl = 0.324E-03
g(Force) = 0.603E-03 g(Stress)= 0.000E+00 ortho =-0.233E-04
gamma = 1.97829
trial = 0.10233
opt step = 0.40193 (harmonic = 0.40193) maximal distance =0.00210496
next E = -111.742358 (d E = -0.00011)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3893878E-04 (-0.3191623E-02)
number of electron 54.0000004 magnetization 1.7422924
augmentation part 2.3915761 magnetization 0.1736761
free energy = -0.111742331413E+03 energy without entropy= -0.111723703744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3183695E-04 (-0.6841034E-04)
number of electron 54.0000004 magnetization 1.7423976
augmentation part 2.3915959 magnetization 0.1739923
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8577
0.8577
free energy = -0.111742363250E+03 energy without entropy= -0.111723658867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3901373E-06 (-0.2396590E-05)
number of electron 54.0000004 magnetization 1.7423976
augmentation part 2.3915959 magnetization 0.1739923
free energy = -0.111742362860E+03 energy without entropy= -0.111723391880E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3492 2 -59.1228 3 -59.3984 4 -60.0074 5 -59.2709
6 -60.0898 7 -42.5356 8 -42.5565 9 -42.5421 10 -42.2548
11 -42.3267 12 -42.2335 13 -42.1657 14 -41.4891 15 -41.4810
16 -42.3575 17 -42.3591 18 -42.3356 19 -81.0617 20 -79.7005
21 -81.0954
E-fermi : -4.5656 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 -25.9324 1.00000
2 -25.4748 1.00000
3 -24.4571 1.00000
4 -19.3811 1.00000
5 -17.5404 1.00000
6 -17.1579 1.00000
7 -15.7187 1.00000
8 -14.7359 1.00000
9 -13.3690 1.00000
10 -12.2571 1.00000
11 -11.9367 1.00000
12 -11.4281 1.00000
13 -11.3482 1.00000
14 -11.1665 1.00000
15 -10.9397 1.00000
16 -10.7344 1.00000
17 -10.3964 1.00000
18 -10.3578 1.00000
19 -9.5492 1.00000
20 -9.0487 1.00000
21 -8.1866 1.00000
22 -7.8699 1.00000
23 -7.8145 1.00000
24 -7.3730 1.00000
25 -7.2613 1.00000
26 -6.4585 1.00000
27 -5.3980 1.00000
28 -4.6657 0.87055
29 -2.1112 -0.00000
30 -0.7143 -0.00000
31 -0.5848 -0.00000
32 -0.3301 -0.00000
33 -0.2200 -0.00000
34 -0.1043 -0.00000
35 -0.0747 -0.00000
36 0.1401 -0.00000
37 0.1693 -0.00000
38 0.2189 -0.00000
39 0.2703 -0.00000
40 0.3092 -0.00000
41 0.3467 -0.00000
42 0.3808 -0.00000
43 0.4402 -0.00000
44 0.4754 -0.00000
45 0.4936 -0.00000
46 0.5243 -0.00000
47 0.5678 -0.00000
48 0.5797 -0.00000
49 0.6008 -0.00000
50 0.6101 -0.00000
51 0.6363 -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 -25.8405 1.00000
2 -25.3845 1.00000
3 -23.5618 1.00000
4 -19.3396 1.00000
5 -17.5110 1.00000
6 -17.1374 1.00000
7 -15.3920 1.00000
8 -14.6648 1.00000
9 -13.2671 1.00000
10 -12.2076 1.00000
11 -11.8702 1.00000
12 -11.3743 1.00000
13 -11.3155 1.00000
14 -11.1294 1.00000
15 -10.9246 1.00000
16 -10.3446 1.00000
17 -10.2625 1.00000
18 -10.0833 1.00000
19 -9.1174 1.00000
20 -8.8646 1.00000
21 -8.0035 1.00000
22 -7.7836 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1072.51583 1779.51548 186.17207 201.58495 -339.28685 -317.63002
Hartree 1718.11011 2180.06263 1042.66671 103.51823 -273.90001 -228.36417
E(xc) -214.42632 -213.34598 -214.35969 0.75427 0.00857 -0.32847
Local -3356.28813 -4498.98836 -1821.93516 -297.73278 610.53344 540.09879
n-local -86.14761 -84.26415 -95.24279 -1.82138 -3.10833 -1.48079
augment 13.18103 12.10683 16.49876 0.24427 0.63912 0.28298
Kinetic 848.94676 821.10130 881.85072 -6.48350 5.04045 7.34030
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1641758 -2.8681040 -3.4052219 0.0640624 -0.0736220 -0.0813830
in kB -0.4224642 -0.3829343 -0.4546474 0.0085533 -0.0098296 -0.0108658
external PRESSURE = -0.4200153 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.584E+02 -.821E+02 0.985E+02 0.592E+02 0.801E+02 -.640E+00 -.760E+00 0.197E+01 0.127E-02 0.388E-02 0.733E-02
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0.676E+02 0.169E+03 -.789E+02 -.717E+02 -.174E+03 0.819E+02 0.412E+01 0.511E+01 -.296E+01 0.215E-02 0.497E-02 0.204E-02
-.504E+02 -.113E+03 0.109E+02 0.515E+02 0.117E+03 -.112E+02 -.110E+01 -.427E+01 0.306E+00 0.832E-02 0.203E-01 0.949E-03
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0.580E+02 0.412E+02 0.287E+02 -.625E+02 -.424E+02 -.320E+02 0.446E+01 0.120E+01 0.328E+01 0.613E-03 -.281E-03 0.662E-03
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0.600E+01 -.380E+02 0.530E+02 -.667E+01 0.406E+02 -.576E+02 0.664E+00 -.256E+01 0.461E+01 0.107E-02 0.257E-02 -.938E-03
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0.776E+02 -.139E+02 0.782E+01 -.833E+02 0.134E+02 -.850E+01 0.566E+01 0.481E+00 0.673E+00 0.409E-03 -.108E-02 -.249E-04
0.543E+01 -.548E+02 -.561E+02 -.447E+01 0.577E+02 0.607E+02 -.970E+00 -.295E+01 -.466E+01 0.218E-02 0.483E-03 -.479E-03
-.251E+01 -.548E+02 0.510E+02 0.459E+01 0.576E+02 -.554E+02 -.209E+01 -.281E+01 0.438E+01 0.169E-02 -.197E-02 -.390E-03
-.155E+03 0.118E+03 0.506E+02 0.181E+03 -.126E+03 -.701E+02 -.259E+02 0.760E+01 0.195E+02 -.124E-01 0.523E-02 0.613E-02
0.129E+03 0.165E+03 -.136E+02 -.151E+03 -.201E+03 0.167E+02 0.225E+02 0.357E+02 -.315E+01 -.174E-01 0.189E-02 0.954E-03
0.141E+03 0.558E+02 -.186E+02 -.158E+03 -.841E+02 0.181E+02 0.169E+02 0.284E+02 0.427E+00 0.347E-01 0.140E-02 0.413E-01
-----------------------------------------------------------------------------------------------
-.187E+02 -.586E+02 -.181E+02 0.284E-13 0.995E-13 0.178E-13 0.187E+02 0.586E+02 0.180E+02 0.242E-01 0.388E-01 0.745E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74406 10.23008 10.71686 0.004350 -0.036336 0.006134
6.81403 10.95197 9.36682 0.018410 0.020410 -0.010301
7.54893 12.06112 9.53121 -0.014760 -0.002517 0.033823
5.02759 7.63183 11.27475 0.025786 0.013119 -0.014825
24.52246 10.16606 9.69335 0.010595 -0.008975 -0.033339
3.59714 11.93733 10.49857 0.011942 0.035314 0.004049
6.82000 10.44262 8.39353 0.004071 -0.007719 0.003463
8.14633 12.48780 8.72054 0.007057 0.000428 -0.005571
7.59018 12.58830 10.49037 0.000214 -0.005942 -0.031593
5.61901 6.71970 11.43186 -0.003946 -0.010724 -0.002299
4.66231 7.99596 12.24755 -0.000388 0.005162 0.016614
4.16288 7.40133 10.63500 -0.015429 0.001040 -0.007543
25.60127 9.85825 9.70253 -0.003347 0.004805 0.002744
24.38877 10.70875 8.72958 -0.000936 -0.003842 0.007412
24.41059 10.86052 10.55565 -0.002992 0.008801 0.017656
2.51118 11.84166 10.36963 -0.016170 -0.000548 -0.001796
3.79719 12.51147 11.41827 -0.006718 -0.010258 -0.003588
4.01531 12.48375 9.63678 -0.002360 -0.003481 0.014501
5.87003 8.59366 10.62907 -0.002028 0.016589 0.002964
23.78589 9.02739 9.79458 -0.002090 -0.005005 0.004887
4.13838 10.61658 10.58449 -0.011260 -0.010321 -0.003391
-----------------------------------------------------------------------------------
total drift: -0.011172 -0.010858 0.000336
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7423628599 eV
energy without entropy= -111.7233918797 energy(sigma->0) = -111.73603920
d Force = 0.7876369E-04[ 0.331E-04, 0.124E-03] d Energy = 0.6179462E-04 0.170E-04
d Force = 0.1011430E+00[ 0.102E+00, 0.100E+00] d Ewald = 0.1011430E+00 0.124E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5784543E-05 (-0.4090671E-03)
number of electron 54.0000004 magnetization 1.7426965
augmentation part 2.3911850 magnetization 0.1703294
free energy = -0.111742357465E+03 energy without entropy= -0.111724283353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.4916331E-05 (-0.1631577E-04)
number of electron 54.0000004 magnetization 1.7426422
augmentation part 2.3919074 magnetization 0.1768077
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4751
0.4751
free energy = -0.111742352549E+03 energy without entropy= -0.111723159928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 3) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1481681E-04 (-0.3008738E-05)
number of electron 54.0000004 magnetization 1.7424792
augmentation part 2.3920228 magnetization 0.1799897
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4758
0.4758 0.4758
free energy = -0.111742367366E+03 energy without entropy= -0.111722990689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2978094E-05 (-0.1861736E-05)
number of electron 54.0000004 magnetization 1.7424792
augmentation part 2.3920228 magnetization 0.1799897
free energy = -0.111742364388E+03 energy without entropy= -0.111724154089E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1235 3 -59.3985 4 -60.0073 5 -59.2705
6 -60.0891 7 -42.5366 8 -42.5579 9 -42.5433 10 -42.2548
11 -42.3274 12 -42.2340 13 -42.1662 14 -41.4869 15 -41.4823
16 -42.3581 17 -42.3580 18 -42.3356 19 -81.0607 20 -79.6968
21 -81.0959
E-fermi : -4.5656 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
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2 -25.4735 1.00000
3 -24.4563 1.00000
4 -19.3805 1.00000
5 -17.5400 1.00000
6 -17.1576 1.00000
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26 -6.4559 1.00000
27 -5.3956 1.00000
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51 0.6481 -0.00000
52 0.6621 -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 -25.3834 1.00000
3 -23.5619 1.00000
4 -19.3390 1.00000
5 -17.5106 1.00000
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22 -7.7831 1.00000
23 -7.7267 1.00000
24 -7.3282 1.00000
25 -7.1658 1.00000
26 -4.9909 1.00520
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48 0.5709 -0.00000
49 0.5863 -0.00000
50 0.6283 -0.00000
51 0.6361 -0.00000
52 0.6751 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
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 -0.002 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
-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 -0.016 -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
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-1.666 1.172 -0.459 -0.509 4.971 0.219 0.165 -1.553
0.652 -0.414 -1.621 0.146 0.219 0.542 -0.040 -0.091
0.497 -0.252 0.147 -0.586 0.165 -0.040 0.156 -0.046
0.660 -0.421 0.219 0.165 -1.553 -0.091 -0.046 0.511
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 1072.64184 1779.45310 186.07136 201.54159 -339.17034 -317.62411
Hartree 1718.06168 2180.15927 1042.72228 103.48786 -273.84872 -228.35968
E(xc) -214.42699 -213.34637 -214.36176 0.75398 0.00841 -0.32863
Local -3356.33074 -4499.04406 -1821.97984 -297.69277 610.34724 540.10242
n-local -86.11320 -84.24551 -95.21534 -1.82908 -3.10764 -1.47075
augment 13.17001 12.10026 16.49346 0.24788 0.63957 0.28114
Kinetic 848.87101 821.06041 881.87352 -6.45211 5.05000 7.32341
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1822417 -2.9187540 -3.4521750 0.0573388 -0.0814723 -0.0762025
in kB -0.4248763 -0.3896968 -0.4609164 0.0076556 -0.0108778 -0.0101742
external PRESSURE = -0.4251632 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.584E+02 -.821E+02 0.985E+02 0.592E+02 0.802E+02 -.658E+00 -.785E+00 0.193E+01 -.306E-02 -.212E-02 -.535E-02
-.452E+02 0.297E+02 0.773E+02 0.437E+02 -.314E+02 -.762E+02 0.156E+01 0.172E+01 -.108E+01 0.942E-02 0.101E-01 -.152E-01
-.125E+03 -.128E+03 0.166E+02 0.126E+03 0.128E+03 -.165E+02 -.690E+00 -.563E+00 0.576E-02 0.689E-02 0.795E-02 -.484E-02
0.676E+02 0.169E+03 -.789E+02 -.717E+02 -.174E+03 0.819E+02 0.412E+01 0.511E+01 -.296E+01 -.676E-02 -.139E-01 0.378E-02
-.504E+02 -.113E+03 0.109E+02 0.515E+02 0.117E+03 -.112E+02 -.110E+01 -.426E+01 0.305E+00 -.188E-01 -.340E-01 0.120E-03
0.112E+03 -.163E+03 0.905E+00 -.115E+03 0.170E+03 -.142E+01 0.303E+01 -.639E+01 0.526E+00 -.101E-01 0.107E-01 -.461E-02
-.133E+02 0.258E+02 0.701E+02 0.133E+02 -.284E+02 -.750E+02 -.423E-01 0.259E+01 0.492E+01 0.790E-03 0.560E-03 -.421E-02
-.463E+02 -.355E+02 0.458E+02 0.495E+02 0.377E+02 -.500E+02 -.313E+01 -.222E+01 0.425E+01 0.109E-02 0.206E-02 -.135E-02
-.237E+02 -.459E+02 -.476E+02 0.239E+02 0.487E+02 0.525E+02 -.236E+00 -.274E+01 -.499E+01 0.246E-02 0.215E-02 -.355E-04
-.282E+02 0.734E+02 -.182E+02 0.313E+02 -.782E+02 0.190E+02 -.306E+01 0.475E+01 -.819E+00 -.559E-03 -.250E-02 0.123E-02
0.276E+02 0.679E+01 -.709E+02 -.295E+02 -.499E+01 0.759E+02 0.191E+01 -.179E+01 -.499E+01 -.225E-02 -.243E-02 0.150E-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 -.187E-02 -.283E-02 0.479E-05
-.596E+02 0.721E+01 0.736E+00 0.645E+02 -.860E+01 -.693E+00 -.488E+01 0.140E+01 -.405E-01 -.698E-02 -.250E-02 0.203E-03
0.601E+01 -.380E+02 0.530E+02 -.668E+01 0.406E+02 -.576E+02 0.665E+00 -.256E+01 0.461E+01 -.147E-02 -.514E-02 0.436E-02
0.504E+01 -.462E+02 -.456E+02 -.560E+01 0.495E+02 0.497E+02 0.564E+00 -.330E+01 -.415E+01 -.144E-02 -.559E-02 -.342E-02
0.776E+02 -.139E+02 0.783E+01 -.833E+02 0.134E+02 -.850E+01 0.566E+01 0.480E+00 0.674E+00 -.309E-02 0.655E-03 -.467E-03
0.543E+01 -.547E+02 -.561E+02 -.446E+01 0.577E+02 0.607E+02 -.970E+00 -.294E+01 -.466E+01 -.199E-02 0.335E-02 0.128E-03
-.251E+01 -.548E+02 0.510E+02 0.460E+01 0.576E+02 -.554E+02 -.209E+01 -.281E+01 0.438E+01 -.133E-02 0.149E-02 -.197E-02
-.155E+03 0.118E+03 0.505E+02 0.181E+03 -.126E+03 -.700E+02 -.259E+02 0.760E+01 0.195E+02 -.837E-02 -.305E-01 -.927E-02
0.129E+03 0.165E+03 -.136E+02 -.151E+03 -.201E+03 0.167E+02 0.225E+02 0.357E+02 -.314E+01 -.538E-02 0.667E-02 -.632E-03
0.141E+03 0.558E+02 -.184E+02 -.158E+03 -.842E+02 0.180E+02 0.169E+02 0.284E+02 0.445E+00 -.184E-01 0.197E-02 0.652E-02
-----------------------------------------------------------------------------------------------
-.186E+02 -.585E+02 -.179E+02 0.568E-13 0.000E+00 -.107E-13 0.186E+02 0.585E+02 0.180E+02 -.712E-01 -.540E-01 -.335E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74384 10.23046 10.71687 0.007217 -0.039784 0.013985
6.81403 10.95177 9.36690 0.024960 0.034255 -0.008372
7.54901 12.06123 9.53107 -0.027141 -0.020469 0.035310
5.02757 7.63183 11.27472 0.032205 0.017494 -0.017881
24.52249 10.16589 9.69343 0.008751 0.005857 -0.035549
3.59694 11.93737 10.49862 0.018491 0.036217 0.005431
6.82024 10.44219 8.39386 0.005106 -0.008330 0.000792
8.14668 12.48729 8.72058 0.010799 0.003838 -0.010922
7.58989 12.58868 10.49001 0.000271 -0.004810 -0.029501
5.61898 6.71962 11.43134 -0.004046 -0.010320 -0.002151
4.66264 7.99575 12.24765 -0.000970 0.005881 0.018038
4.16280 7.40167 10.63503 -0.016854 0.001274 -0.008607
25.60132 9.85837 9.70257 0.000087 0.002529 0.001863
24.38866 10.70865 8.72956 0.001091 -0.005062 0.007853
24.41054 10.86043 10.55562 -0.002428 0.010112 0.019722
2.51114 11.84192 10.36954 -0.021095 -0.000778 -0.002312
3.79711 12.51099 11.41868 -0.007214 -0.010670 -0.004619
4.01524 12.48432 9.63722 -0.002210 -0.004345 0.014567
5.87020 8.59386 10.62914 -0.007321 0.016697 0.004181
23.78613 9.02730 9.79460 -0.006853 -0.019603 0.005880
4.13805 10.61652 10.58398 -0.012845 -0.009984 -0.007708
-----------------------------------------------------------------------------------
total drift: -0.013006 -0.014395 0.002065
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7423643879 eV
energy without entropy= -111.7241540892 energy(sigma->0) = -111.73629429
d Force = 0.6189612E-05[ 0.417E-06, 0.120E-04] d Energy = 0.1527974E-05 0.466E-05
d Force = 0.3707055E-01[ 0.372E-01, 0.369E-01] d Ewald = 0.3707054E-01 0.830E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8371945E-04 (-0.1027581E-02)
number of electron 54.0000004 magnetization 1.7427317
augmentation part 2.3913879 magnetization 0.1737642
free energy = -0.111742451085E+03 energy without entropy= -0.111723879100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1540361E-04 (-0.2258724E-04)
number of electron 54.0000005 magnetization 1.7426363
augmentation part 2.3917731 magnetization 0.1776167
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4439
0.4439
free energy = -0.111742466489E+03 energy without entropy= -0.111723369612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6819223E-06 (-0.1646886E-05)
number of electron 54.0000005 magnetization 1.7426363
augmentation part 2.3917731 magnetization 0.1776167
free energy = -0.111742465807E+03 energy without entropy= -0.111723890661E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1235 3 -59.3978 4 -60.0069 5 -59.2707
6 -60.0887 7 -42.5369 8 -42.5551 9 -42.5475 10 -42.2542
11 -42.3250 12 -42.2319 13 -42.1679 14 -41.4898 15 -41.4783
16 -42.3570 17 -42.3602 18 -42.3378 19 -81.0614 20 -79.6984
21 -81.0937
E-fermi : -4.5668 XC(G=0): -0.2769 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9296 1.00000
2 -25.4720 1.00000
3 -24.4574 1.00000
4 -19.3810 1.00000
5 -17.5391 1.00000
6 -17.1571 1.00000
7 -15.7182 1.00000
8 -14.7370 1.00000
9 -13.3680 1.00000
10 -12.2552 1.00000
11 -11.9360 1.00000
12 -11.4271 1.00000
13 -11.3469 1.00000
14 -11.1655 1.00000
15 -10.9377 1.00000
16 -10.7351 1.00000
17 -10.3972 1.00000
18 -10.3574 1.00000
19 -9.5488 1.00000
20 -9.0495 1.00000
21 -8.1864 1.00000
22 -7.8688 1.00000
23 -7.8151 1.00000
24 -7.3723 1.00000
25 -7.2605 1.00000
26 -6.4567 1.00000
27 -5.3966 1.00000
28 -4.6675 0.87195
29 -2.1116 -0.00000
30 -0.7153 -0.00000
31 -0.5846 -0.00000
32 -0.3306 -0.00000
33 -0.2241 -0.00000
34 -0.1087 -0.00000
35 -0.0734 -0.00000
36 0.1512 -0.00000
37 0.1779 -0.00000
38 0.2261 -0.00000
39 0.2787 -0.00000
40 0.3139 -0.00000
41 0.3652 -0.00000
42 0.3830 -0.00000
43 0.4432 -0.00000
44 0.4827 -0.00000
45 0.4962 -0.00000
46 0.5327 -0.00000
47 0.5743 -0.00000
48 0.5945 -0.00000
49 0.6047 -0.00000
50 0.6230 -0.00000
51 0.6527 -0.00000
52 0.6649 -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 -25.3818 1.00000
3 -23.5633 1.00000
4 -19.3395 1.00000
5 -17.5098 1.00000
6 -17.1367 1.00000
7 -15.3917 1.00000
8 -14.6659 1.00000
9 -13.2659 1.00000
10 -12.2057 1.00000
11 -11.8695 1.00000
12 -11.3732 1.00000
13 -11.3143 1.00000
14 -11.1284 1.00000
15 -10.9226 1.00000
16 -10.3456 1.00000
17 -10.2619 1.00000
18 -10.0848 1.00000
19 -9.1174 1.00000
20 -8.8652 1.00000
21 -8.0036 1.00000
22 -7.7825 1.00000
23 -7.7266 1.00000
24 -7.3279 1.00000
25 -7.1654 1.00000
26 -4.9916 1.00525
27 -4.4642 0.12280
28 -3.1578 -0.00000
29 -2.0457 -0.00000
30 -0.6231 -0.00000
31 -0.4816 -0.00000
32 -0.2776 -0.00000
33 -0.1532 -0.00000
34 -0.0696 -0.00000
35 0.0875 -0.00000
36 0.1554 -0.00000
37 0.1995 -0.00000
38 0.2716 -0.00000
39 0.2954 -0.00000
40 0.3398 -0.00000
41 0.3768 -0.00000
42 0.3947 -0.00000
43 0.4576 -0.00000
44 0.4715 -0.00000
45 0.4850 -0.00000
46 0.5282 -0.00000
47 0.5679 -0.00000
48 0.5709 -0.00000
49 0.5850 -0.00000
50 0.6254 -0.00000
51 0.6339 -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
19.733 27.538 -0.002 0.011 -0.002 -0.003 0.020 -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 -0.000
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
-0.003 -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 -0.016 -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
-0.008 -0.012 -0.002 -0.002 4.354 -0.004 -0.004 8.124
-0.016 -0.023 8.125 -0.004 -0.004 15.168 -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
9.176 -4.580 -1.669 -1.551 -1.662 0.653 0.497 0.659
-4.580 2.585 1.173 0.958 1.170 -0.415 -0.252 -0.420
-1.669 1.173 5.099 -0.450 -0.459 -1.621 0.147 0.219
-1.551 0.958 -0.450 2.598 -0.507 0.146 -0.585 0.164
-1.662 1.170 -0.459 -0.507 4.968 0.219 0.165 -1.552
0.653 -0.415 -1.621 0.146 0.219 0.542 -0.040 -0.090
0.497 -0.252 0.147 -0.585 0.165 -0.040 0.156 -0.046
0.659 -0.420 0.219 0.164 -1.552 -0.090 -0.046 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 0.157 0.158 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.158 0.561 0.137 -0.006 -0.050 -0.003
0.017 0.056 0.055 0.137 0.143 -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 1072.66176 1779.55239 185.89894 201.56099 -339.00031 -317.54617
Hartree 1718.20140 2180.09300 1042.52147 103.47829 -273.76335 -228.32562
E(xc) -214.42570 -213.34488 -214.36087 0.75401 0.00933 -0.32897
Local -3356.51686 -4499.05695 -1821.55732 -297.67409 610.09625 540.03144
n-local -86.13343 -84.25572 -95.22561 -1.82311 -3.11208 -1.46333
augment 13.17513 12.10227 16.49499 0.24471 0.64099 0.27708
Kinetic 848.91542 821.06542 881.87090 -6.48095 5.04744 7.28025
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1781344 -2.9003323 -3.4133609 0.0598469 -0.0817116 -0.0753206
in kB -0.4243279 -0.3872372 -0.4557341 0.0079905 -0.0109097 -0.0100564
external PRESSURE = -0.4224331 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.585E+02 -.822E+02 0.984E+02 0.593E+02 0.802E+02 -.655E+00 -.765E+00 0.195E+01 -.149E-02 0.934E-03 0.113E-02
-.452E+02 0.297E+02 0.773E+02 0.437E+02 -.314E+02 -.762E+02 0.156E+01 0.172E+01 -.107E+01 -.216E-03 0.299E-02 -.362E-02
-.125E+03 -.128E+03 0.166E+02 0.126E+03 0.128E+03 -.166E+02 -.686E+00 -.565E+00 -.384E-02 0.259E-02 0.311E-02 -.152E-02
0.676E+02 0.169E+03 -.789E+02 -.717E+02 -.174E+03 0.818E+02 0.412E+01 0.511E+01 -.296E+01 -.313E-02 -.435E-02 0.327E-02
-.504E+02 -.113E+03 0.109E+02 0.515E+02 0.117E+03 -.112E+02 -.110E+01 -.426E+01 0.312E+00 -.549E-02 -.525E-02 -.126E-02
0.112E+03 -.163E+03 0.832E+00 -.115E+03 0.170E+03 -.134E+01 0.303E+01 -.640E+01 0.522E+00 0.421E-04 -.173E-03 -.297E-02
-.133E+02 0.258E+02 0.701E+02 0.134E+02 -.284E+02 -.750E+02 -.430E-01 0.260E+01 0.492E+01 -.309E-03 0.724E-03 -.162E-02
-.464E+02 -.355E+02 0.458E+02 0.495E+02 0.377E+02 -.500E+02 -.313E+01 -.221E+01 0.424E+01 -.218E-03 0.117E-02 -.168E-03
-.236E+02 -.460E+02 -.476E+02 0.239E+02 0.487E+02 0.525E+02 -.235E+00 -.275E+01 -.500E+01 0.115E-02 0.282E-03 0.118E-02
-.282E+02 0.735E+02 -.181E+02 0.312E+02 -.782E+02 0.189E+02 -.306E+01 0.475E+01 -.816E+00 -.687E-03 0.199E-05 0.109E-02
0.275E+02 0.681E+01 -.709E+02 -.294E+02 -.502E+01 0.759E+02 0.190E+01 -.179E+01 -.499E+01 -.719E-03 -.818E-03 -.428E-03
0.580E+02 0.412E+02 0.287E+02 -.625E+02 -.423E+02 -.320E+02 0.446E+01 0.120E+01 0.328E+01 0.311E-03 -.120E-02 0.944E-03
-.596E+02 0.719E+01 0.727E+00 0.645E+02 -.859E+01 -.685E+00 -.488E+01 0.140E+01 -.420E-01 -.153E-02 -.444E-03 0.194E-03
0.603E+01 -.380E+02 0.530E+02 -.669E+01 0.406E+02 -.576E+02 0.666E+00 -.256E+01 0.461E+01 -.625E-03 -.649E-03 0.847E-03
0.505E+01 -.462E+02 -.456E+02 -.561E+01 0.495E+02 0.497E+02 0.564E+00 -.330E+01 -.415E+01 -.128E-03 -.126E-02 -.136E-02
0.776E+02 -.139E+02 0.783E+01 -.833E+02 0.134E+02 -.851E+01 0.566E+01 0.480E+00 0.675E+00 -.765E-03 -.389E-03 -.205E-03
0.542E+01 -.547E+02 -.561E+02 -.446E+01 0.576E+02 0.608E+02 -.971E+00 -.294E+01 -.467E+01 0.329E-03 0.172E-02 0.294E-03
-.253E+01 -.549E+02 0.510E+02 0.462E+01 0.577E+02 -.553E+02 -.209E+01 -.282E+01 0.438E+01 0.363E-03 -.282E-03 -.145E-02
-.155E+03 0.118E+03 0.504E+02 0.181E+03 -.126E+03 -.699E+02 -.259E+02 0.759E+01 0.195E+02 -.733E-02 -.212E-01 -.328E-02
0.129E+03 0.165E+03 -.136E+02 -.151E+03 -.201E+03 0.168E+02 0.225E+02 0.357E+02 -.315E+01 -.112E-01 0.956E-02 -.252E-02
0.141E+03 0.559E+02 -.182E+02 -.158E+03 -.843E+02 0.177E+02 0.169E+02 0.284E+02 0.489E+00 0.159E-01 0.403E-02 0.259E-01
-----------------------------------------------------------------------------------------------
-.186E+02 -.586E+02 -.180E+02 -.853E-13 -.284E-13 -.355E-14 0.186E+02 0.586E+02 0.180E+02 -.131E-01 -.115E-01 0.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74359 10.23071 10.71699 -0.000008 -0.039072 0.006849
6.81422 10.95174 9.36695 0.020677 0.032708 -0.000383
7.54894 12.06123 9.53112 -0.020552 -0.022082 0.016973
5.02776 7.63197 11.27454 0.026779 0.016945 -0.014999
24.52260 10.16570 9.69329 0.005522 0.007380 -0.021886
3.59678 11.93768 10.49874 0.012414 0.025333 0.007238
6.82062 10.44151 8.39434 0.006118 -0.009011 -0.001413
8.14726 12.48659 8.72055 0.008227 0.003661 -0.008079
7.58947 12.58920 10.48928 0.000155 0.000803 -0.017156
5.61891 6.71944 11.43059 -0.003409 -0.008790 -0.002699
4.66311 7.99549 12.24793 0.000719 0.004207 0.013339
4.16258 7.40216 10.63501 -0.013244 0.003127 -0.006963
25.60139 9.85855 9.70264 0.002606 0.002233 -0.000066
24.38850 10.70846 8.72959 0.001264 -0.005212 0.005280
24.41044 10.86038 10.55570 -0.002267 0.006710 0.012502
2.51093 11.84229 10.36940 -0.019007 0.000914 -0.001694
3.79695 12.51023 11.41924 -0.007211 -0.007326 -0.001288
4.01514 12.48510 9.63795 0.001063 -0.001680 0.009479
5.87039 8.59427 10.62928 -0.008344 0.012707 0.007145
23.78642 9.02704 9.79467 -0.004916 -0.016317 0.003426
4.13750 10.61636 10.58319 -0.006588 -0.007236 -0.005606
-----------------------------------------------------------------------------------
total drift: -0.011858 -0.014897 0.004205
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7424658071 eV
energy without entropy= -111.7238906610 energy(sigma->0) = -111.73627409
d Force = 0.9741483E-04[ 0.848E-04, 0.110E-03] d Energy = 0.1014192E-03-0.400E-05
d Force = 0.5322037E-01[ 0.536E-01, 0.529E-01] d Ewald = 0.5322038E-01-0.142E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000101 1 .order -0.000097 -0.000110 -0.000085
(g-gl).g = 0.644E-03 g.g = 0.749E-03 gl.gl = 0.603E-03
g(Force) = 0.749E-03 g(Stress)= 0.000E+00 ortho = 0.385E-05
gamma = 1.06673
trial = 0.14614
opt step = 0.58458 (harmonic = 0.63838) maximal distance =0.00314324
next E = -111.742605 (d E = -0.00024)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1250205E-04 (-0.9267465E-02)
number of electron 54.0000005 magnetization 1.7431795
augmentation part 2.3907270 magnetization 0.1691830
free energy = -0.111742453987E+03 energy without entropy= -0.111724557247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6830827E-04 (-0.2092417E-03)
number of electron 54.0000005 magnetization 1.7428480
augmentation part 2.3923278 magnetization 0.1851610
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3764
0.3764
free energy = -0.111742522295E+03 energy without entropy= -0.111722399652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4220768E-04 (-0.1684349E-04)
number of electron 54.0000005 magnetization 1.7427722
augmentation part 2.3913979 magnetization 0.1765117
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6531
0.8516 0.4546
free energy = -0.111742564503E+03 energy without entropy= -0.111723827127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3132396E-04 (-0.7843681E-05)
number of electron 54.0000005 magnetization 1.7431536
augmentation part 2.3902971 magnetization 0.1630874
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
0.9187 0.4749 0.4749
free energy = -0.111742595827E+03 energy without entropy= -0.111725430464E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5417312E-04 (-0.5851802E-05)
number of electron 54.0000005 magnetization 1.7430679
augmentation part 2.3919035 magnetization 0.1821252
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6947
1.0040 1.0040 0.3854 0.3854
free energy = -0.111742541654E+03 energy without entropy= -0.111722993231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4134567E-04 (-0.5424172E-05)
number of electron 54.0000005 magnetization 1.7430686
augmentation part 2.3913419 magnetization 0.1761001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9459
1.6053 1.6053 0.7360 0.3915 0.3915
free energy = -0.111742582999E+03 energy without entropy= -0.111723800639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8192663E-05 (-0.2294787E-05)
number of electron 54.0000005 magnetization 1.7430686
augmentation part 2.3913419 magnetization 0.1761001
free energy = -0.111742591192E+03 energy without entropy= -0.111724107440E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3480 2 -59.1216 3 -59.3943 4 -60.0088 5 -59.2727
6 -60.0854 7 -42.5381 8 -42.5477 9 -42.5588 10 -42.2536
11 -42.3203 12 -42.2278 13 -42.1731 14 -41.4883 15 -41.4779
16 -42.3537 17 -42.3644 18 -42.3437 19 -81.0624 20 -79.7022
21 -81.0880
E-fermi : -4.5687 XC(G=0): -0.2755 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 -25.4675 1.00000
3 -24.4619 1.00000
4 -19.3812 1.00000
5 -17.5366 1.00000
6 -17.1557 1.00000
7 -15.7199 1.00000
8 -14.7369 1.00000
9 -13.3658 1.00000
10 -12.2522 1.00000
11 -11.9329 1.00000
12 -11.4256 1.00000
13 -11.3434 1.00000
14 -11.1643 1.00000
15 -10.9333 1.00000
16 -10.7390 1.00000
17 -10.4007 1.00000
18 -10.3576 1.00000
19 -9.5520 1.00000
20 -9.0481 1.00000
21 -8.1856 1.00000
22 -7.8670 1.00000
23 -7.8149 1.00000
24 -7.3717 1.00000
25 -7.2588 1.00000
26 -6.4612 1.00000
27 -5.3989 1.00000
28 -4.6695 0.87250
29 -2.1081 -0.00000
30 -0.7159 -0.00000
31 -0.5832 -0.00000
32 -0.3308 -0.00000
33 -0.2252 -0.00000
34 -0.1096 -0.00000
35 -0.0728 -0.00000
36 0.1526 -0.00000
37 0.1759 -0.00000
38 0.2250 -0.00000
39 0.2788 -0.00000
40 0.3114 -0.00000
41 0.3657 -0.00000
42 0.3822 -0.00000
43 0.4409 -0.00000
44 0.4837 -0.00000
45 0.4916 -0.00000
46 0.5334 -0.00000
47 0.5727 -0.00000
48 0.5909 -0.00000
49 0.6089 -0.00000
50 0.6231 -0.00000
51 0.6532 -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 -25.8326 1.00000
2 -25.3771 1.00000
3 -23.5666 1.00000
4 -19.3397 1.00000
5 -17.5074 1.00000
6 -17.1353 1.00000
7 -15.3931 1.00000
8 -14.6658 1.00000
9 -13.2634 1.00000
10 -12.2026 1.00000
11 -11.8665 1.00000
12 -11.3712 1.00000
13 -11.3113 1.00000
14 -11.1272 1.00000
15 -10.9181 1.00000
16 -10.3493 1.00000
17 -10.2620 1.00000
18 -10.0880 1.00000
19 -9.1203 1.00000
20 -8.8630 1.00000
21 -8.0036 1.00000
22 -7.7808 1.00000
23 -7.7253 1.00000
24 -7.3268 1.00000
25 -7.1639 1.00000
26 -4.9938 1.00522
27 -4.4659 0.12228
28 -3.1596 -0.00000
29 -2.0423 -0.00000
30 -0.6231 -0.00000
31 -0.4806 -0.00000
32 -0.2764 -0.00000
33 -0.1514 -0.00000
34 -0.0658 -0.00000
35 0.0871 -0.00000
36 0.1548 -0.00000
37 0.1995 -0.00000
38 0.2713 -0.00000
39 0.2955 -0.00000
40 0.3424 -0.00000
41 0.3755 -0.00000
42 0.3948 -0.00000
43 0.4584 -0.00000
44 0.4856 -0.00000
45 0.4905 -0.00000
46 0.5339 -0.00000
47 0.5693 -0.00000
48 0.5717 -0.00000
49 0.5869 -0.00000
50 0.6265 -0.00000
51 0.6365 -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 27.538 -0.002 0.011 -0.002 -0.003 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
-0.003 -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 27.455 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.455 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
-0.016 -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
9.169 -4.576 -1.680 -1.552 -1.651 0.657 0.498 0.655
-4.576 2.583 1.180 0.959 1.163 -0.418 -0.252 -0.418
-1.680 1.180 5.100 -0.449 -0.458 -1.621 0.147 0.219
-1.552 0.959 -0.449 2.597 -0.503 0.146 -0.585 0.162
-1.651 1.163 -0.458 -0.503 4.960 0.218 0.163 -1.548
0.657 -0.418 -1.621 0.146 0.218 0.542 -0.040 -0.090
0.498 -0.252 0.147 -0.585 0.163 -0.040 0.156 -0.046
0.655 -0.418 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 0.015 -0.050 0.017 -0.012 -0.018 -0.010
-0.356 0.290 0.068 0.258 0.056 -0.002 -0.009 -0.003
0.015 0.068 0.157 0.159 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.159 0.562 0.136 -0.006 -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 -0.006 -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 -0.004 -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 1072.71941 1779.84754 185.38249 201.61942 -338.48997 -317.31078
Hartree 1718.40719 2180.10290 1042.20065 103.44516 -273.67744 -228.05203
E(xc) -214.42456 -213.34304 -214.36152 0.75440 0.00972 -0.32797
Local -3356.81988 -4499.27686 -1820.76288 -297.68581 609.68773 539.33679
n-local -86.13891 -84.23516 -95.22724 -1.82486 -3.07146 -1.51136
augment 13.17314 12.09434 16.49601 0.24571 0.62481 0.29966
Kinetic 848.92876 820.98423 881.93057 -6.48132 4.85619 7.46643
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2107055 -2.8819154 -3.3977675 0.0726909 -0.0604243 -0.0992516
in kB -0.4286766 -0.3847783 -0.4536522 0.0097053 -0.0080675 -0.0132516
external PRESSURE = -0.4223690 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.823E+02 0.982E+02 0.595E+02 0.804E+02 -.672E+00 -.737E+00 0.194E+01 -.135E-03 -.181E-03 0.250E-03
-.452E+02 0.297E+02 0.773E+02 0.437E+02 -.314E+02 -.762E+02 0.155E+01 0.171E+01 -.105E+01 0.191E-02 0.223E-02 -.379E-02
-.125E+03 -.128E+03 0.166E+02 0.126E+03 0.128E+03 -.166E+02 -.673E+00 -.569E+00 -.331E-01 0.335E-02 0.327E-02 -.125E-02
0.676E+02 0.169E+03 -.788E+02 -.717E+02 -.174E+03 0.817E+02 0.411E+01 0.511E+01 -.295E+01 -.259E-02 -.574E-02 0.289E-02
-.503E+02 -.113E+03 0.109E+02 0.514E+02 0.117E+03 -.113E+02 -.111E+01 -.425E+01 0.338E+00 -.605E-02 -.770E-02 0.106E-01
0.112E+03 -.163E+03 0.616E+00 -.115E+03 0.170E+03 -.111E+01 0.301E+01 -.641E+01 0.508E+00 -.181E-02 0.241E-02 -.168E-02
-.134E+02 0.259E+02 0.701E+02 0.134E+02 -.285E+02 -.750E+02 -.449E-01 0.261E+01 0.491E+01 0.948E-04 0.287E-03 -.147E-02
-.464E+02 -.354E+02 0.458E+02 0.496E+02 0.376E+02 -.500E+02 -.314E+01 -.220E+01 0.424E+01 0.640E-04 0.936E-03 -.879E-04
-.236E+02 -.461E+02 -.475E+02 0.238E+02 0.489E+02 0.526E+02 -.231E+00 -.277E+01 -.501E+01 0.111E-02 0.507E-03 0.838E-03
-.281E+02 0.735E+02 -.180E+02 0.312E+02 -.782E+02 0.188E+02 -.305E+01 0.475E+01 -.807E+00 -.305E-03 -.565E-03 0.868E-03
0.275E+02 0.688E+01 -.709E+02 -.293E+02 -.510E+01 0.759E+02 0.190E+01 -.178E+01 -.498E+01 -.677E-03 -.957E-03 0.115E-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 -.126E-04 -.140E-02 0.557E-03
-.596E+02 0.714E+01 0.708E+00 0.645E+02 -.853E+01 -.658E+00 -.489E+01 0.140E+01 -.440E-01 -.206E-02 -.689E-03 -.162E-03
0.607E+01 -.380E+02 0.530E+02 -.675E+01 0.406E+02 -.576E+02 0.671E+00 -.256E+01 0.461E+01 0.300E-03 -.116E-02 0.188E-02
0.508E+01 -.462E+02 -.455E+02 -.564E+01 0.495E+02 0.497E+02 0.566E+00 -.329E+01 -.414E+01 -.117E-02 -.154E-02 -.615E-03
0.776E+02 -.139E+02 0.786E+01 -.832E+02 0.134E+02 -.853E+01 0.566E+01 0.480E+00 0.679E+00 -.822E-03 0.772E-04 -.340E-04
0.542E+01 -.546E+02 -.563E+02 -.445E+01 0.575E+02 0.610E+02 -.973E+00 -.293E+01 -.469E+01 -.128E-03 0.168E-02 0.225E-03
-.259E+01 -.550E+02 0.509E+02 0.469E+01 0.578E+02 -.553E+02 -.209E+01 -.283E+01 0.438E+01 -.898E-05 0.272E-03 -.104E-02
-.155E+03 0.118E+03 0.502E+02 0.181E+03 -.126E+03 -.696E+02 -.260E+02 0.757E+01 0.195E+02 -.257E-02 -.174E-01 -.308E-02
0.129E+03 0.165E+03 -.137E+02 -.151E+03 -.201E+03 0.169E+02 0.225E+02 0.357E+02 -.318E+01 -.588E-02 0.640E-02 -.423E-03
0.141E+03 0.560E+02 -.175E+02 -.158E+03 -.844E+02 0.169E+02 0.169E+02 0.284E+02 0.611E+00 0.638E-02 0.344E-02 0.150E-01
-----------------------------------------------------------------------------------------------
-.186E+02 -.586E+02 -.181E+02 -.853E-13 0.853E-13 -.213E-13 0.186E+02 0.586E+02 0.181E+02 -.110E-01 -.158E-01 0.196E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74282 10.23149 10.71734 -0.013828 -0.024023 -0.002892
6.81477 10.95164 9.36711 0.002464 0.021249 0.019685
7.54873 12.06125 9.53127 0.000794 -0.026359 -0.039892
5.02835 7.63237 11.27400 0.011603 0.017917 -0.007625
24.52292 10.16512 9.69287 -0.007945 0.024928 -0.014139
3.59631 11.93862 10.49908 -0.005246 -0.012997 0.011370
6.82176 10.43947 8.39578 0.010292 -0.009193 -0.007710
8.14901 12.48449 8.72045 0.000414 0.002700 0.001671
7.58822 12.59074 10.48709 -0.000344 0.018467 0.022109
5.61872 6.71890 11.42832 -0.002127 -0.002950 -0.004173
4.66452 7.99472 12.24877 0.006799 -0.001299 -0.001980
4.16191 7.40364 10.63497 -0.000634 0.009121 -0.000036
25.60160 9.85912 9.70285 0.012437 -0.001338 0.005375
24.38804 10.70790 8.72967 -0.000495 0.000744 0.000608
24.41014 10.86020 10.55597 0.002742 -0.009343 -0.001022
2.51030 11.84339 10.36896 -0.012069 0.005615 0.000300
3.79648 12.50795 11.42092 -0.005806 0.003050 0.011157
4.01481 12.48746 9.64015 0.011281 0.006416 -0.006049
5.87096 8.59549 10.62968 -0.013292 -0.006397 0.010265
23.78731 9.02625 9.79489 -0.005675 -0.020302 0.008246
4.13582 10.61588 10.58084 0.008634 0.003995 -0.005267
-----------------------------------------------------------------------------------
total drift: -0.011959 -0.014852 0.002664
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7425911921 eV
energy without entropy= -111.7241074399 energy(sigma->0) = -111.73642994
d Force = 0.1495246E-03[ 0.446E-04, 0.254E-03] d Energy = 0.1253850E-03 0.241E-04
d Force = 0.1636604E+00[ 0.167E+00, 0.161E+00] d Ewald = 0.1636608E+00-0.419E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 1) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.8480633E-04 (-0.4263268E-03)
number of electron 54.0000005 magnetization 1.7432643
augmentation part 2.3912454 magnetization 0.1753965
free energy = -0.111742498193E+03 energy without entropy= -0.111723830496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1126516E-03 (-0.2388784E-04)
number of electron 54.0000005 magnetization 1.7432546
augmentation part 2.3911654 magnetization 0.1748098
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3053
0.3053
free energy = -0.111742610845E+03 energy without entropy= -0.111724042714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6560410E-04 (-0.1000516E-05)
number of electron 54.0000005 magnetization 1.7432514
augmentation part 2.3911634 magnetization 0.1747728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3280
0.5082 0.1478
free energy = -0.111742545241E+03 energy without entropy= -0.111723987712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1735238E-04 (-0.2763711E-06)
number of electron 54.0000005 magnetization 1.7431111
augmentation part 2.3911354 magnetization 0.1742166
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
0.6987 1.6618 1.6618
free energy = -0.111742527888E+03 energy without entropy= -0.111724008216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7804629E-04 (-0.6815012E-05)
number of electron 54.0000005 magnetization 1.7431730
augmentation part 2.3904637 magnetization 0.1665261
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
2.0642 2.0642 0.6710 0.1614
free energy = -0.111742605935E+03 energy without entropy= -0.111725091853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5717954E-04 (-0.1470394E-04)
number of electron 54.0000005 magnetization 1.7434240
augmentation part 2.3903888 magnetization 0.1651625
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
2.0947 2.0947 0.7581 0.4277 0.4277
free energy = -0.111742548755E+03 energy without entropy= -0.111725162837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1553819E-04 (-0.3394219E-05)
number of electron 54.0000005 magnetization 1.7433643
augmentation part 2.3914249 magnetization 0.1777872
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1055
2.0600 2.0600 0.9475 0.7746 0.3953 0.3953
free energy = -0.111742564293E+03 energy without entropy= -0.111723612657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 8) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6268056E-04 (-0.1033411E-05)
number of electron 54.0000005 magnetization 1.7434106
augmentation part 2.3911035 magnetization 0.1742826
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
2.0737 2.0737 1.7224 0.9782 0.6735 0.3888 0.3888
free energy = -0.111742626974E+03 energy without entropy= -0.111724125681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2075598E-05 (-0.6144355E-06)
number of electron 54.0000005 magnetization 1.7434106
augmentation part 2.3911035 magnetization 0.1742826
free energy = -0.111742629049E+03 energy without entropy= -0.111724025312E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3474 2 -59.1208 3 -59.3931 4 -60.0097 5 -59.2731
6 -60.0839 7 -42.5382 8 -42.5458 9 -42.5610 10 -42.2538
11 -42.3198 12 -42.2272 13 -42.1739 14 -41.4917 15 -41.4746
16 -42.3521 17 -42.3642 18 -42.3444 19 -81.0619 20 -79.7030
21 -81.0868
E-fermi : -4.5692 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 -25.9231 1.00000
2 -25.4663 1.00000
3 -24.4627 1.00000
4 -19.3809 1.00000
5 -17.5358 1.00000
6 -17.1551 1.00000
7 -15.7203 1.00000
8 -14.7366 1.00000
9 -13.3650 1.00000
10 -12.2512 1.00000
11 -11.9319 1.00000
12 -11.4249 1.00000
13 -11.3423 1.00000
14 -11.1638 1.00000
15 -10.9321 1.00000
16 -10.7397 1.00000
17 -10.4011 1.00000
18 -10.3578 1.00000
19 -9.5527 1.00000
20 -9.0475 1.00000
21 -8.1852 1.00000
22 -7.8664 1.00000
23 -7.8144 1.00000
24 -7.3713 1.00000
25 -7.2581 1.00000
26 -6.4620 1.00000
27 -5.3994 1.00000
28 -4.6699 0.87193
29 -2.1071 -0.00000
30 -0.7192 -0.00000
31 -0.5869 -0.00000
32 -0.3330 -0.00000
33 -0.2311 -0.00000
34 -0.1133 -0.00000
35 -0.0764 -0.00000
36 0.1481 -0.00000
37 0.1721 -0.00000
38 0.2186 -0.00000
39 0.2748 -0.00000
40 0.3062 -0.00000
41 0.3642 -0.00000
42 0.3709 -0.00000
43 0.4346 -0.00000
44 0.4751 -0.00000
45 0.4860 -0.00000
46 0.5316 -0.00000
47 0.5701 -0.00000
48 0.5858 -0.00000
49 0.5918 -0.00000
50 0.6182 -0.00000
51 0.6483 -0.00000
52 0.6607 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8313 1.00000
2 -25.3757 1.00000
3 -23.5674 1.00000
4 -19.3394 1.00000
5 -17.5066 1.00000
6 -17.1347 1.00000
7 -15.3935 1.00000
8 -14.6655 1.00000
9 -13.2626 1.00000
10 -12.2017 1.00000
11 -11.8656 1.00000
12 -11.3704 1.00000
13 -11.3102 1.00000
14 -11.1267 1.00000
15 -10.9169 1.00000
16 -10.3498 1.00000
17 -10.2622 1.00000
18 -10.0888 1.00000
19 -9.1209 1.00000
20 -8.8622 1.00000
21 -8.0034 1.00000
22 -7.7802 1.00000
23 -7.7246 1.00000
24 -7.3263 1.00000
25 -7.1632 1.00000
26 -4.9944 1.00521
27 -4.4666 0.12286
28 -3.1599 -0.00000
29 -2.0413 -0.00000
30 -0.6193 -0.00000
31 -0.4809 -0.00000
32 -0.2741 -0.00000
33 -0.1516 -0.00000
34 -0.0680 -0.00000
35 0.0848 -0.00000
36 0.1540 -0.00000
37 0.2027 -0.00000
38 0.2692 -0.00000
39 0.2949 -0.00000
40 0.3382 -0.00000
41 0.3769 -0.00000
42 0.3947 -0.00000
43 0.4609 -0.00000
44 0.4740 -0.00000
45 0.4873 -0.00000
46 0.5308 -0.00000
47 0.5694 -0.00000
48 0.5724 -0.00000
49 0.5844 -0.00000
50 0.6242 -0.00000
51 0.6313 -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
19.732 27.538 -0.002 0.011 -0.002 -0.003 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
-0.003 -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 27.455 -0.009 -0.008 -0.008 -0.016 -0.015 -0.016
27.455 38.321 -0.012 -0.011 -0.012 -0.023 -0.020 -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 15.168 -0.007 -0.007
-0.015 -0.020 -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
9.167 -4.574 -1.682 -1.552 -1.649 0.658 0.498 0.654
-4.574 2.582 1.181 0.960 1.161 -0.418 -0.253 -0.417
-1.682 1.181 5.100 -0.448 -0.457 -1.621 0.147 0.219
-1.552 0.960 -0.448 2.597 -0.502 0.146 -0.585 0.162
-1.649 1.161 -0.457 -0.502 4.958 0.218 0.163 -1.548
0.658 -0.418 -1.621 0.146 0.218 0.542 -0.040 -0.090
0.498 -0.253 0.147 -0.585 0.163 -0.040 0.156 -0.045
0.654 -0.417 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 0.290 0.068 0.258 0.056 -0.002 -0.009 -0.003
0.015 0.068 0.157 0.159 0.055 -0.043 -0.002 -0.004
-0.050 0.258 0.159 0.562 0.136 -0.006 -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 -0.006 -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 -0.004 -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 1072.73125 1779.90971 185.27294 201.63186 -338.38153 -317.26048
Hartree 1718.46889 2180.08925 1042.09204 103.43336 -273.57955 -228.08020
E(xc) -214.42428 -213.34242 -214.36143 0.75445 0.01045 -0.32872
Local -3356.90821 -4499.32134 -1820.52181 -297.66492 609.42319 539.42522
n-local -86.14509 -84.23833 -95.22710 -1.82087 -3.08717 -1.48284
augment 13.17435 12.09532 16.49524 0.24380 0.63145 0.28763
Kinetic 848.94220 820.98948 881.92039 -6.49919 4.91526 7.35484
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2167459 -2.8741882 -3.3855812 0.0785056 -0.0678903 -0.0845425
in kB -0.4294831 -0.3837466 -0.4520251 0.0104817 -0.0090644 -0.0112877
external PRESSURE = -0.4217516 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.589E+02 -.824E+02 0.981E+02 0.596E+02 0.804E+02 -.672E+00 -.728E+00 0.195E+01 0.813E-03 -.484E-03 0.849E-04
-.452E+02 0.298E+02 0.773E+02 0.437E+02 -.314E+02 -.762E+02 0.154E+01 0.171E+01 -.105E+01 0.922E-03 0.145E-03 -.266E-03
-.125E+03 -.128E+03 0.166E+02 0.126E+03 0.128E+03 -.166E+02 -.670E+00 -.570E+00 -.387E-01 0.612E-03 0.241E-03 0.110E-03
0.675E+02 0.169E+03 -.788E+02 -.716E+02 -.174E+03 0.817E+02 0.411E+01 0.511E+01 -.295E+01 0.113E-03 -.866E-03 0.308E-03
-.503E+02 -.113E+03 0.110E+02 0.514E+02 0.117E+03 -.113E+02 -.111E+01 -.425E+01 0.340E+00 -.916E-03 -.170E-02 0.979E-03
0.112E+03 -.163E+03 0.568E+00 -.115E+03 0.169E+03 -.106E+01 0.300E+01 -.641E+01 0.505E+00 -.457E-03 0.106E-02 0.675E-04
-.134E+02 0.259E+02 0.701E+02 0.134E+02 -.285E+02 -.750E+02 -.454E-01 0.261E+01 0.491E+01 0.126E-03 -.214E-04 -.108E-03
-.465E+02 -.353E+02 0.458E+02 0.496E+02 0.375E+02 -.500E+02 -.314E+01 -.219E+01 0.424E+01 0.313E-04 0.549E-04 0.738E-04
-.236E+02 -.461E+02 -.475E+02 0.238E+02 0.489E+02 0.526E+02 -.230E+00 -.277E+01 -.501E+01 0.163E-03 0.207E-04 0.474E-04
-.281E+02 0.735E+02 -.180E+02 0.312E+02 -.782E+02 0.188E+02 -.305E+01 0.475E+01 -.805E+00 0.650E-04 -.176E-03 0.116E-03
0.274E+02 0.689E+01 -.709E+02 -.293E+02 -.512E+01 0.759E+02 0.189E+01 -.178E+01 -.498E+01 -.583E-04 -.136E-03 0.146E-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 -.182E-04 -.263E-03 0.256E-04
-.596E+02 0.713E+01 0.700E+00 0.645E+02 -.852E+01 -.653E+00 -.489E+01 0.140E+01 -.457E-01 -.352E-03 -.153E-03 0.163E-04
0.608E+01 -.380E+02 0.530E+02 -.676E+01 0.406E+02 -.576E+02 0.672E+00 -.256E+01 0.461E+01 -.500E-04 -.187E-03 0.172E-03
0.508E+01 -.462E+02 -.455E+02 -.565E+01 0.495E+02 0.497E+02 0.566E+00 -.329E+01 -.414E+01 -.115E-03 -.287E-03 -.130E-03
0.776E+02 -.139E+02 0.786E+01 -.832E+02 0.134E+02 -.854E+01 0.566E+01 0.480E+00 0.679E+00 -.246E-04 0.105E-03 0.656E-04
0.541E+01 -.545E+02 -.563E+02 -.445E+01 0.575E+02 0.610E+02 -.973E+00 -.293E+01 -.469E+01 -.645E-04 0.216E-03 -.330E-04
-.260E+01 -.550E+02 0.509E+02 0.471E+01 0.579E+02 -.553E+02 -.209E+01 -.283E+01 0.438E+01 -.457E-04 0.881E-04 0.376E-06
-.155E+03 0.118E+03 0.501E+02 0.181E+03 -.126E+03 -.695E+02 -.260E+02 0.756E+01 0.195E+02 0.925E-03 -.169E-02 -.396E-03
0.129E+03 0.165E+03 -.137E+02 -.151E+03 -.201E+03 0.169E+02 0.225E+02 0.357E+02 -.318E+01 0.602E-03 -.252E-03 0.583E-04
0.141E+03 0.561E+02 -.174E+02 -.158E+03 -.845E+02 0.167E+02 0.169E+02 0.284E+02 0.644E+00 -.715E-03 0.662E-03 0.511E-03
-----------------------------------------------------------------------------------------------
-.186E+02 -.586E+02 -.181E+02 -.568E-13 0.426E-13 0.249E-13 0.186E+02 0.586E+02 0.181E+02 0.156E-02 -.363E-02 0.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74266 10.23165 10.71742 -0.018493 -0.021394 -0.007341
6.81489 10.95162 9.36715 -0.001474 0.019188 0.024396
7.54868 12.06126 9.53130 0.005534 -0.027015 -0.051999
5.02848 7.63246 11.27388 0.007864 0.017957 -0.005545
24.52299 10.16500 9.69278 -0.009814 0.028590 0.004514
3.59622 11.93882 10.49916 -0.009162 -0.021162 0.011790
6.82200 10.43903 8.39609 0.010904 -0.009507 -0.009069
8.14938 12.48404 8.72043 -0.001363 0.002491 0.003716
7.58795 12.59107 10.48663 -0.000415 0.022408 0.030588
5.61867 6.71879 11.42783 -0.001946 -0.001778 -0.004511
4.66482 7.99455 12.24894 0.008019 -0.002605 -0.005339
4.16177 7.40396 10.63496 0.001969 0.010386 0.001466
25.60164 9.85924 9.70290 0.014245 -0.002007 0.001222
24.38794 10.70778 8.72969 0.000443 -0.000766 -0.003064
24.41008 10.86017 10.55602 0.002009 -0.010485 -0.007589
2.51017 11.84363 10.36887 -0.010563 0.006547 0.000673
3.79638 12.50746 11.42128 -0.005592 0.005294 0.013875
4.01475 12.48796 9.64061 0.013529 0.008103 -0.009562
5.87108 8.59575 10.62977 -0.013956 -0.011188 0.010990
23.78750 9.02608 9.79494 -0.006237 -0.019690 0.003629
4.13547 10.61578 10.58034 0.014500 0.006634 -0.002840
-----------------------------------------------------------------------------------
total drift: -0.010805 -0.014614 0.002852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7426290493 eV
energy without entropy= -111.7240253117 energy(sigma->0) = -111.73642780
d Force = 0.2319249E-05[-0.483E-05, 0.947E-05] d Energy = 0.3785724E-04-0.355E-04
d Force = 0.3553390E-01[ 0.357E-01, 0.354E-01] d Ewald = 0.3553390E-01-0.395E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5551667E-04 (-0.2442594E-02)
number of electron 54.0000005 magnetization 1.7436573
augmentation part 2.3908334 magnetization 0.1727236
free energy = -0.111742682490E+03 energy without entropy= -0.111724379407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2127881E-04 (-0.5717366E-04)
number of electron 54.0000005 magnetization 1.7434722
augmentation part 2.3917713 magnetization 0.1814206
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3578
0.3578
free energy = -0.111742703769E+03 energy without entropy= -0.111723200132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7788768E-05 (-0.4243775E-05)
number of electron 54.0000005 magnetization 1.7434722
augmentation part 2.3917713 magnetization 0.1814206
free energy = -0.111742711558E+03 energy without entropy= -0.111723958360E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3480 2 -59.1209 3 -59.3921 4 -60.0093 5 -59.2723
6 -60.0844 7 -42.5329 8 -42.5479 9 -42.5533 10 -42.2510
11 -42.3166 12 -42.2237 13 -42.1721 14 -41.4940 15 -41.4753
16 -42.3521 17 -42.3665 18 -42.3421 19 -81.0660 20 -79.7017
21 -81.0865
E-fermi : -4.5696 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 -25.9253 1.00000
2 -25.4688 1.00000
3 -24.4574 1.00000
4 -19.3837 1.00000
5 -17.5354 1.00000
6 -17.1544 1.00000
7 -15.7209 1.00000
8 -14.7338 1.00000
9 -13.3648 1.00000
10 -12.2527 1.00000
11 -11.9313 1.00000
12 -11.4253 1.00000
13 -11.3431 1.00000
14 -11.1639 1.00000
15 -10.9314 1.00000
16 -10.7370 1.00000
17 -10.4019 1.00000
18 -10.3578 1.00000
19 -9.5508 1.00000
20 -9.0456 1.00000
21 -8.1844 1.00000
22 -7.8662 1.00000
23 -7.8153 1.00000
24 -7.3729 1.00000
25 -7.2583 1.00000
26 -6.4614 1.00000
27 -5.3998 1.00000
28 -4.6700 0.87107
29 -2.1035 -0.00000
30 -0.7182 -0.00000
31 -0.5853 -0.00000
32 -0.3322 -0.00000
33 -0.2295 -0.00000
34 -0.1121 -0.00000
35 -0.0740 -0.00000
36 0.1489 -0.00000
37 0.1733 -0.00000
38 0.2210 -0.00000
39 0.2760 -0.00000
40 0.3082 -0.00000
41 0.3645 -0.00000
42 0.3735 -0.00000
43 0.4364 -0.00000
44 0.4795 -0.00000
45 0.4902 -0.00000
46 0.5329 -0.00000
47 0.5720 -0.00000
48 0.5857 -0.00000
49 0.5990 -0.00000
50 0.6179 -0.00000
51 0.6490 -0.00000
52 0.6599 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8337 1.00000
2 -25.3782 1.00000
3 -23.5624 1.00000
4 -19.3422 1.00000
5 -17.5062 1.00000
6 -17.1340 1.00000
7 -15.3944 1.00000
8 -14.6627 1.00000
9 -13.2626 1.00000
10 -12.2031 1.00000
11 -11.8649 1.00000
12 -11.3709 1.00000
13 -11.3107 1.00000
14 -11.1269 1.00000
15 -10.9162 1.00000
16 -10.3503 1.00000
17 -10.2621 1.00000
18 -10.0871 1.00000
19 -9.1192 1.00000
20 -8.8600 1.00000
21 -8.0035 1.00000
22 -7.7803 1.00000
23 -7.7253 1.00000
24 -7.3276 1.00000
25 -7.1638 1.00000
26 -4.9944 1.00526
27 -4.4674 0.12367
28 -3.1607 -0.00000
29 -2.0376 -0.00000
30 -0.6198 -0.00000
31 -0.4811 -0.00000
32 -0.2757 -0.00000
33 -0.1514 -0.00000
34 -0.0688 -0.00000
35 0.0841 -0.00000
36 0.1539 -0.00000
37 0.2021 -0.00000
38 0.2663 -0.00000
39 0.2920 -0.00000
40 0.3354 -0.00000
41 0.3757 -0.00000
42 0.3923 -0.00000
43 0.4584 -0.00000
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45 0.4835 -0.00000
46 0.5268 -0.00000
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48 0.5694 -0.00000
49 0.5800 -0.00000
50 0.6210 -0.00000
51 0.6284 -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 -0.002 -0.004 0.020 -0.004
27.538 38.436 -0.002 0.015 -0.003 -0.005 0.028 -0.005
-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 -0.005 -0.000 0.005 8.163 -0.001 0.008 15.239
pseudopotential strength for first ion, spin component: 2
19.673 27.455 -0.009 -0.008 -0.008 -0.017 -0.015 -0.016
27.455 38.322 -0.012 -0.011 -0.012 -0.023 -0.020 -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 -0.020 -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
9.167 -4.574 -1.687 -1.552 -1.646 0.660 0.498 0.653
-4.574 2.582 1.184 0.959 1.159 -0.419 -0.253 -0.417
-1.687 1.184 5.102 -0.449 -0.458 -1.622 0.147 0.219
-1.552 0.959 -0.449 2.594 -0.500 0.146 -0.584 0.161
-1.646 1.159 -0.458 -0.500 4.957 0.219 0.162 -1.548
0.660 -0.419 -1.622 0.146 0.219 0.542 -0.040 -0.090
0.498 -0.253 0.147 -0.584 0.162 -0.040 0.156 -0.045
0.653 -0.417 0.219 0.161 -1.548 -0.090 -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 0.056 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.159 0.055 -0.043 -0.003 -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 -0.003 -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 1072.81845 1780.19241 184.89236 201.58869 -338.29584 -317.24904
Hartree 1718.60759 2180.09299 1041.89075 103.38659 -273.54191 -228.02062
E(xc) -214.42231 -213.34009 -214.36031 0.75425 0.01110 -0.32905
Local -3357.14338 -4499.56127 -1819.96200 -297.55036 609.32810 539.31308
n-local -86.14996 -84.23217 -95.23924 -1.81799 -3.07887 -1.48945
augment 13.17615 12.09450 16.49780 0.24252 0.62826 0.29130
Kinetic 848.95074 820.95736 881.93927 -6.51033 4.87549 7.39229
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2185526 -2.8521104 -3.3972217 0.0933705 -0.0736600 -0.0914841
in kB -0.4297243 -0.3807989 -0.4535793 0.0124663 -0.0098347 -0.0122145
external PRESSURE = -0.4213675 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.590E+02 -.824E+02 0.980E+02 0.597E+02 0.805E+02 -.668E+00 -.709E+00 0.195E+01 -.110E-02 0.212E-02 0.386E-02
-.451E+02 0.298E+02 0.772E+02 0.436E+02 -.315E+02 -.761E+02 0.154E+01 0.170E+01 -.106E+01 -.105E-01 -.655E-02 0.244E-02
-.125E+03 -.128E+03 0.167E+02 0.126E+03 0.128E+03 -.167E+02 -.665E+00 -.557E+00 -.267E-01 -.101E-02 0.438E-02 0.101E-01
0.676E+02 0.169E+03 -.788E+02 -.717E+02 -.174E+03 0.817E+02 0.411E+01 0.511E+01 -.295E+01 -.167E-02 -.509E-03 0.316E-02
-.502E+02 -.113E+03 0.110E+02 0.513E+02 0.117E+03 -.113E+02 -.111E+01 -.425E+01 0.348E+00 0.404E-02 0.918E-02 0.371E-02
0.112E+03 -.163E+03 0.454E+00 -.115E+03 0.169E+03 -.936E+00 0.300E+01 -.641E+01 0.497E+00 0.840E-02 -.488E-02 -.488E-02
-.134E+02 0.260E+02 0.700E+02 0.135E+02 -.286E+02 -.749E+02 -.474E-01 0.261E+01 0.491E+01 -.167E-02 0.792E-03 0.399E-03
-.465E+02 -.353E+02 0.458E+02 0.497E+02 0.375E+02 -.500E+02 -.314E+01 -.219E+01 0.424E+01 -.775E-03 0.152E-02 0.537E-03
-.235E+02 -.462E+02 -.475E+02 0.237E+02 0.490E+02 0.525E+02 -.227E+00 -.278E+01 -.500E+01 0.228E-03 -.188E-02 0.101E-02
-.281E+02 0.735E+02 -.179E+02 0.311E+02 -.783E+02 0.187E+02 -.305E+01 0.475E+01 -.800E+00 -.749E-03 0.147E-02 0.116E-02
0.274E+02 0.693E+01 -.709E+02 -.293E+02 -.517E+01 0.759E+02 0.189E+01 -.177E+01 -.498E+01 -.159E-03 0.246E-03 -.142E-02
0.580E+02 0.411E+02 0.286E+02 -.625E+02 -.422E+02 -.318E+02 0.446E+01 0.118E+01 0.326E+01 0.144E-02 -.422E-03 0.133E-02
-.596E+02 0.710E+01 0.691E+00 0.645E+02 -.850E+01 -.642E+00 -.489E+01 0.139E+01 -.469E-01 0.120E-02 0.868E-03 -.138E-03
0.610E+01 -.380E+02 0.530E+02 -.678E+01 0.406E+02 -.576E+02 0.674E+00 -.256E+01 0.462E+01 0.712E-03 0.194E-02 -.941E-03
0.510E+01 -.462E+02 -.455E+02 -.566E+01 0.495E+02 0.497E+02 0.566E+00 -.329E+01 -.414E+01 0.232E-03 0.180E-02 0.947E-03
0.776E+02 -.139E+02 0.788E+01 -.832E+02 0.135E+02 -.856E+01 0.565E+01 0.478E+00 0.682E+00 0.170E-02 -.110E-02 -.309E-03
0.541E+01 -.545E+02 -.564E+02 -.444E+01 0.574E+02 0.611E+02 -.974E+00 -.292E+01 -.470E+01 0.191E-02 0.391E-03 -.982E-03
-.263E+01 -.551E+02 0.508E+02 0.473E+01 0.579E+02 -.552E+02 -.209E+01 -.284E+01 0.438E+01 0.878E-03 -.240E-02 -.165E-03
-.156E+03 0.118E+03 0.500E+02 0.182E+03 -.126E+03 -.694E+02 -.260E+02 0.755E+01 0.194E+02 -.148E-02 -.107E-01 -.937E-02
0.128E+03 0.165E+03 -.137E+02 -.151E+03 -.201E+03 0.169E+02 0.225E+02 0.357E+02 -.319E+01 -.173E-01 0.247E-01 -.374E-02
0.141E+03 0.561E+02 -.171E+02 -.158E+03 -.845E+02 0.163E+02 0.170E+02 0.284E+02 0.700E+00 0.313E-01 0.406E-02 0.438E-01
-----------------------------------------------------------------------------------------------
-.185E+02 -.586E+02 -.182E+02 0.171E-12 -.426E-13 0.249E-13 0.185E+02 0.586E+02 0.181E+02 0.156E-01 0.250E-01 0.505E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74205 10.23178 10.71751 -0.016823 -0.011518 -0.012837
6.81514 10.95180 9.36752 -0.020333 -0.016458 0.009938
7.54865 12.06094 9.53074 0.021294 0.007532 -0.026925
5.02887 7.63288 11.27354 -0.004401 0.004781 0.000511
24.52304 10.16506 9.69262 -0.010110 0.010840 0.010350
3.59587 11.93903 10.49947 -0.010268 -0.021972 0.009041
6.82271 10.43790 8.39670 0.010792 -0.004422 0.001477
8.15024 12.48302 8.72043 0.000231 0.003383 -0.002537
7.58732 12.59212 10.48590 -0.001026 0.014870 0.017797
5.61855 6.71850 11.42665 -0.002977 0.003846 -0.005768
4.66562 7.99414 12.24930 0.009670 -0.003629 -0.010120
4.16145 7.40482 10.63496 0.007731 0.013176 0.004638
25.60192 9.85950 9.70302 0.008990 -0.000278 0.001400
24.38772 10.70749 8.72970 -0.001291 0.002778 -0.006911
24.40996 10.85996 10.55606 0.001248 -0.010571 -0.009160
2.50973 11.84426 10.36866 -0.007037 0.006771 0.001978
3.79607 12.50638 11.42229 -0.006362 0.006381 0.015147
4.01475 12.48924 9.64159 0.012398 0.005878 -0.006750
5.87120 8.59622 10.63010 -0.009723 -0.012002 0.008183
23.78786 9.02545 9.79509 0.003261 -0.007591 0.002798
4.13481 10.61562 10.57913 0.014736 0.008206 -0.002249
-----------------------------------------------------------------------------------
total drift: -0.007569 -0.014878 0.004780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7427115580 eV
energy without entropy= -111.7239583597 energy(sigma->0) = -111.73646049
d Force = 0.9780131E-04[ 0.660E-04, 0.130E-03] d Energy = 0.8250865E-04 0.153E-04
d Force = 0.1068019E-01[ 0.114E-01, 0.992E-02] d Ewald = 0.1068028E-01-0.921E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000083 1 .order -0.000098 -0.000130 -0.000066
(g-gl).g = 0.650E-03 g.g = 0.558E-03 gl.gl = 0.749E-03
g(Force) = 0.558E-03 g(Stress)= 0.000E+00 ortho =-0.519E-04
gamma = 0.86839
trial = 0.25246
opt step = 0.51439 (harmonic = 0.51439) maximal distance =0.00260290
next E = -111.742761 (d E = -0.00013)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5275707E-05 (-0.2602112E-02)
number of electron 54.0000004 magnetization 1.7441206
augmentation part 2.3902582 magnetization 0.1665741
free energy = -0.111742709045E+03 energy without entropy= -0.111725206712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5570769E-04 (-0.8698173E-04)
number of electron 54.0000004 magnetization 1.7437098
augmentation part 2.3928633 magnetization 0.1930762
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2844
0.2844
free energy = -0.111742653337E+03 energy without entropy= -0.111721539956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2357402E-05 (-0.1769735E-04)
number of electron 54.0000004 magnetization 1.7433753
augmentation part 2.3917638 magnetization 0.1828717
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5589
0.5589 0.5589
free energy = -0.111742650980E+03 energy without entropy= -0.111723078906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4448409E-04 (-0.9661079E-05)
number of electron 54.0000004 magnetization 1.7437099
augmentation part 2.3899125 magnetization 0.1613948
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6574
1.1616 0.4053 0.4053
free energy = -0.111742695464E+03 energy without entropy= -0.111725797589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2214774E-04 (-0.5508706E-05)
number of electron 54.0000004 magnetization 1.7436778
augmentation part 2.3913162 magnetization 0.1780438
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9856
2.3457 0.8247 0.3860 0.3860
free energy = -0.111742673316E+03 energy without entropy= -0.111723673746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 6) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4897941E-04 (-0.2210358E-05)
number of electron 54.0000004 magnetization 1.7436748
augmentation part 2.3911775 magnetization 0.1768177
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0180
1.9037 1.6851 0.7266 0.3873 0.3873
free energy = -0.111742722296E+03 energy without entropy= -0.111723897227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9600106E-05 (-0.1645260E-05)
number of electron 54.0000004 magnetization 1.7436748
augmentation part 2.3911775 magnetization 0.1768177
free energy = -0.111742731896E+03 energy without entropy= -0.111724190240E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3482 2 -59.1193 3 -59.3898 4 -60.0115 5 -59.2731
6 -60.0846 7 -42.5295 8 -42.5473 9 -42.5487 10 -42.2500
11 -42.3157 12 -42.2217 13 -42.1707 14 -41.4900 15 -41.4844
16 -42.3503 17 -42.3661 18 -42.3420 19 -81.0685 20 -79.7028
21 -81.0858
E-fermi : -4.5697 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 -25.9275 1.00000
2 -25.4712 1.00000
3 -24.4547 1.00000
4 -19.3850 1.00000
5 -17.5353 1.00000
6 -17.1541 1.00000
7 -15.7224 1.00000
8 -14.7314 1.00000
9 -13.3648 1.00000
10 -12.2543 1.00000
11 -11.9302 1.00000
12 -11.4258 1.00000
13 -11.3435 1.00000
14 -11.1646 1.00000
15 -10.9312 1.00000
16 -10.7360 1.00000
17 -10.4022 1.00000
18 -10.3586 1.00000
19 -9.5502 1.00000
20 -9.0435 1.00000
21 -8.1841 1.00000
22 -7.8663 1.00000
23 -7.8156 1.00000
24 -7.3740 1.00000
25 -7.2585 1.00000
26 -6.4638 1.00000
27 -5.4014 1.00000
28 -4.6705 0.87243
29 -2.0993 -0.00000
30 -0.7192 -0.00000
31 -0.5861 -0.00000
32 -0.3344 -0.00000
33 -0.2333 -0.00000
34 -0.1153 -0.00000
35 -0.0725 -0.00000
36 0.1471 -0.00000
37 0.1707 -0.00000
38 0.2207 -0.00000
39 0.2736 -0.00000
40 0.3036 -0.00000
41 0.3586 -0.00000
42 0.3692 -0.00000
43 0.4328 -0.00000
44 0.4731 -0.00000
45 0.4770 -0.00000
46 0.5290 -0.00000
47 0.5713 -0.00000
48 0.5793 -0.00000
49 0.5972 -0.00000
50 0.6146 -0.00000
51 0.6435 -0.00000
52 0.6566 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8359 1.00000
2 -25.3805 1.00000
3 -23.5585 1.00000
4 -19.3435 1.00000
5 -17.5061 1.00000
6 -17.1337 1.00000
7 -15.3959 1.00000
8 -14.6602 1.00000
9 -13.2627 1.00000
10 -12.2047 1.00000
11 -11.8639 1.00000
12 -11.3714 1.00000
13 -11.3110 1.00000
14 -11.1275 1.00000
15 -10.9160 1.00000
16 -10.3503 1.00000
17 -10.2632 1.00000
18 -10.0859 1.00000
19 -9.1185 1.00000
20 -8.8575 1.00000
21 -8.0038 1.00000
22 -7.7805 1.00000
23 -7.7252 1.00000
24 -7.3285 1.00000
25 -7.1641 1.00000
26 -4.9957 1.00513
27 -4.4669 0.12244
28 -3.1607 -0.00000
29 -2.0334 -0.00000
30 -0.6162 -0.00000
31 -0.4777 -0.00000
32 -0.2703 -0.00000
33 -0.1434 -0.00000
34 -0.0612 -0.00000
35 0.0893 -0.00000
36 0.1579 -0.00000
37 0.2087 -0.00000
38 0.2674 -0.00000
39 0.2998 -0.00000
40 0.3375 -0.00000
41 0.3853 -0.00000
42 0.3980 -0.00000
43 0.4656 -0.00000
44 0.4880 -0.00000
45 0.4981 -0.00000
46 0.5360 -0.00000
47 0.5675 -0.00000
48 0.5738 -0.00000
49 0.5863 -0.00000
50 0.6255 -0.00000
51 0.6359 -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 27.538 -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 -0.001
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
0.020 0.028 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
9.169 -4.576 -1.693 -1.553 -1.643 0.663 0.498 0.652
-4.576 2.583 1.188 0.960 1.158 -0.421 -0.253 -0.416
-1.693 1.188 5.107 -0.448 -0.459 -1.623 0.147 0.220
-1.553 0.960 -0.448 2.594 -0.497 0.146 -0.584 0.160
-1.643 1.158 -0.459 -0.497 4.957 0.219 0.161 -1.547
0.663 -0.421 -1.623 0.146 0.219 0.543 -0.040 -0.091
0.498 -0.253 0.147 -0.584 0.161 -0.040 0.156 -0.045
0.652 -0.416 0.220 0.160 -1.547 -0.091 -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 0.290 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 0.562 0.135 -0.006 -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 -0.006 -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 -0.004 -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 1072.90833 1780.48390 184.49828 201.54404 -338.20717 -317.23635
Hartree 1718.67469 2180.17863 1041.78334 103.33276 -273.53608 -227.92431
E(xc) -214.42098 -213.33806 -214.35947 0.75451 0.01008 -0.32778
Local -3357.30381 -4499.88009 -1819.54907 -297.44490 609.28939 539.10269
n-local -86.13489 -84.20515 -95.22830 -1.82171 -3.05843 -1.51150
augment 13.17220 12.08857 16.49840 0.24498 0.61929 0.30495
Kinetic 848.92677 820.89522 881.97494 -6.49196 4.78943 7.50986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2335514 -2.8328308 -3.4377261 0.1177250 -0.0934811 -0.0824384
in kB -0.4317269 -0.3782248 -0.4589872 0.0157180 -0.0124811 -0.0110067
external PRESSURE = -0.4229796 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.591E+02 -.824E+02 0.979E+02 0.598E+02 0.805E+02 -.671E+00 -.703E+00 0.193E+01 -.676E-03 -.658E-03 -.112E-02
-.451E+02 0.299E+02 0.771E+02 0.435E+02 -.316E+02 -.760E+02 0.153E+01 0.168E+01 -.107E+01 0.190E-02 0.608E-03 -.264E-02
-.125E+03 -.128E+03 0.167E+02 0.126E+03 0.129E+03 -.167E+02 -.659E+00 -.542E+00 -.110E-01 0.193E-02 0.160E-02 -.129E-02
0.676E+02 0.169E+03 -.788E+02 -.717E+02 -.175E+03 0.817E+02 0.411E+01 0.511E+01 -.295E+01 -.142E-02 -.331E-02 0.768E-03
-.501E+02 -.113E+03 0.110E+02 0.512E+02 0.117E+03 -.114E+02 -.110E+01 -.426E+01 0.363E+00 -.351E-02 -.612E-02 -.233E-02
0.112E+03 -.163E+03 0.325E+00 -.115E+03 0.169E+03 -.807E+00 0.300E+01 -.641E+01 0.485E+00 -.227E-02 0.175E-02 0.129E-03
-.134E+02 0.260E+02 0.700E+02 0.135E+02 -.286E+02 -.749E+02 -.498E-01 0.262E+01 0.490E+01 0.267E-03 -.216E-03 -.685E-03
-.466E+02 -.353E+02 0.458E+02 0.497E+02 0.375E+02 -.500E+02 -.315E+01 -.219E+01 0.424E+01 0.349E-03 0.253E-03 -.251E-03
-.235E+02 -.462E+02 -.474E+02 0.237E+02 0.490E+02 0.524E+02 -.223E+00 -.278E+01 -.499E+01 0.430E-03 0.496E-03 -.133E-04
-.281E+02 0.735E+02 -.179E+02 0.311E+02 -.783E+02 0.186E+02 -.304E+01 0.476E+01 -.795E+00 0.163E-04 -.564E-03 0.115E-03
0.274E+02 0.698E+01 -.709E+02 -.292E+02 -.522E+01 0.759E+02 0.189E+01 -.176E+01 -.498E+01 -.360E-03 -.496E-03 0.340E-03
0.581E+02 0.410E+02 0.286E+02 -.625E+02 -.422E+02 -.318E+02 0.446E+01 0.118E+01 0.326E+01 -.312E-03 -.533E-03 -.514E-04
-.596E+02 0.709E+01 0.682E+00 0.645E+02 -.848E+01 -.630E+00 -.489E+01 0.139E+01 -.478E-01 -.149E-02 -.295E-03 0.252E-04
0.612E+01 -.380E+02 0.530E+02 -.680E+01 0.406E+02 -.576E+02 0.676E+00 -.256E+01 0.462E+01 -.409E-03 -.102E-02 0.854E-03
0.511E+01 -.462E+02 -.455E+02 -.568E+01 0.494E+02 0.497E+02 0.567E+00 -.329E+01 -.414E+01 -.162E-03 -.102E-02 -.871E-03
0.775E+02 -.140E+02 0.789E+01 -.832E+02 0.135E+02 -.857E+01 0.565E+01 0.475E+00 0.684E+00 -.530E-03 0.208E-03 0.585E-04
0.541E+01 -.544E+02 -.564E+02 -.444E+01 0.573E+02 0.611E+02 -.975E+00 -.292E+01 -.470E+01 -.483E-03 0.492E-03 0.104E-03
-.265E+01 -.551E+02 0.507E+02 0.475E+01 0.580E+02 -.551E+02 -.209E+01 -.284E+01 0.437E+01 -.333E-03 0.409E-03 -.196E-03
-.156E+03 0.118E+03 0.499E+02 0.182E+03 -.126E+03 -.693E+02 -.260E+02 0.752E+01 0.194E+02 0.306E-03 -.481E-02 -.186E-02
0.128E+03 0.165E+03 -.137E+02 -.151E+03 -.201E+03 0.169E+02 0.225E+02 0.357E+02 -.320E+01 0.382E-03 0.269E-02 -.463E-03
0.141E+03 0.562E+02 -.166E+02 -.158E+03 -.846E+02 0.159E+02 0.170E+02 0.284E+02 0.774E+00 -.508E-02 -.874E-04 -.158E-02
-----------------------------------------------------------------------------------------------
-.184E+02 -.586E+02 -.182E+02 -.142E-12 0.426E-13 -.178E-14 0.184E+02 0.586E+02 0.182E+02 -.115E-01 -.106E-01 -.110E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74141 10.23191 10.71760 -0.014625 0.004460 -0.013514
6.81541 10.95199 9.36791 -0.044540 -0.058253 -0.007084
7.54861 12.06060 9.53016 0.039880 0.047602 0.002344
5.02928 7.63332 11.27319 -0.017833 -0.009576 0.008318
24.52308 10.16512 9.69246 -0.009726 -0.005105 0.010538
3.59551 11.93925 10.49980 -0.011276 -0.026101 0.002438
6.82344 10.43672 8.39733 0.011103 0.001828 0.012730
8.15113 12.48196 8.72043 0.002979 0.005395 -0.009631
7.58666 12.59320 10.48515 -0.001307 0.006541 0.004001
5.61843 6.71819 11.42541 -0.004474 0.010229 -0.007159
4.66645 7.99370 12.24966 0.012045 -0.005265 -0.015596
4.16113 7.40572 10.63495 0.014424 0.016169 0.008786
25.60220 9.85977 9.70315 0.003598 0.000840 0.003807
24.38748 10.70719 8.72970 -0.003295 0.008369 -0.011396
24.40983 10.85973 10.55611 0.001619 -0.012584 -0.008948
2.50927 11.84492 10.36844 -0.002209 0.007115 0.002867
3.79575 12.50527 11.42333 -0.006399 0.007476 0.017098
4.01475 12.49057 9.64261 0.011041 0.002591 -0.002748
5.87132 8.59672 10.63045 -0.004637 -0.016876 0.001041
23.78825 9.02479 9.79525 0.008089 0.004203 0.004328
4.13412 10.61546 10.57787 0.015544 0.010942 -0.002220
-----------------------------------------------------------------------------------
total drift: -0.010722 -0.016492 0.006783
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7427318957 eV
energy without entropy= -111.7241902396 energy(sigma->0) = -111.73655134
d Force = 0.2794908E-04[-0.126E-04, 0.685E-04] d Energy = 0.2033771E-04 0.761E-05
d Force = 0.1269539E-01[ 0.135E-01, 0.119E-01] d Ewald = 0.1269550E-01-0.104E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 1) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7581187E-04 (-0.1926719E-02)
number of electron 54.0000004 magnetization 1.7439200
augmentation part 2.3907755 magnetization 0.1728439
free energy = -0.111742798107E+03 energy without entropy= -0.111724454966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1630751E-04 (-0.4545566E-04)
number of electron 54.0000004 magnetization 1.7437648
augmentation part 2.3916520 magnetization 0.1810653
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3308
0.3308
free energy = -0.111742814415E+03 energy without entropy= -0.111723348833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6088588E-05 (-0.3605941E-05)
number of electron 54.0000004 magnetization 1.7437648
augmentation part 2.3916520 magnetization 0.1810653
free energy = -0.111742820504E+03 energy without entropy= -0.111724000719E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1177 3 -59.3888 4 -60.0112 5 -59.2731
6 -60.0848 7 -42.5286 8 -42.5531 9 -42.5444 10 -42.2482
11 -42.3154 12 -42.2213 13 -42.1687 14 -41.4928 15 -41.4847
16 -42.3516 17 -42.3652 18 -42.3369 19 -81.0695 20 -79.7029
21 -81.0877
E-fermi : -4.5701 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 -25.9300 1.00000
2 -25.4738 1.00000
3 -24.4524 1.00000
4 -19.3805 1.00000
5 -17.5351 1.00000
6 -17.1535 1.00000
7 -15.7229 1.00000
8 -14.7323 1.00000
9 -13.3650 1.00000
10 -12.2555 1.00000
11 -11.9295 1.00000
12 -11.4256 1.00000
13 -11.3442 1.00000
14 -11.1647 1.00000
15 -10.9319 1.00000
16 -10.7345 1.00000
17 -10.3987 1.00000
18 -10.3594 1.00000
19 -9.5498 1.00000
20 -9.0447 1.00000
21 -8.1839 1.00000
22 -7.8657 1.00000
23 -7.8159 1.00000
24 -7.3718 1.00000
25 -7.2585 1.00000
26 -6.4638 1.00000
27 -5.4023 1.00000
28 -4.6704 0.87112
29 -2.1012 -0.00000
30 -0.7177 -0.00000
31 -0.5842 -0.00000
32 -0.3329 -0.00000
33 -0.2287 -0.00000
34 -0.1123 -0.00000
35 -0.0704 -0.00000
36 0.1449 -0.00000
37 0.1689 -0.00000
38 0.2208 -0.00000
39 0.2720 -0.00000
40 0.3046 -0.00000
41 0.3556 -0.00000
42 0.3713 -0.00000
43 0.4382 -0.00000
44 0.4733 -0.00000
45 0.4856 -0.00000
46 0.5273 -0.00000
47 0.5682 -0.00000
48 0.5770 -0.00000
49 0.5960 -0.00000
50 0.6114 -0.00000
51 0.6402 -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 -25.8385 1.00000
2 -25.3832 1.00000
3 -23.5564 1.00000
4 -19.3390 1.00000
5 -17.5059 1.00000
6 -17.1332 1.00000
7 -15.3965 1.00000
8 -14.6611 1.00000
9 -13.2630 1.00000
10 -12.2060 1.00000
11 -11.8632 1.00000
12 -11.3710 1.00000
13 -11.3118 1.00000
14 -11.1277 1.00000
15 -10.9166 1.00000
16 -10.3469 1.00000
17 -10.2640 1.00000
18 -10.0846 1.00000
19 -9.1182 1.00000
20 -8.8587 1.00000
21 -8.0038 1.00000
22 -7.7797 1.00000
23 -7.7257 1.00000
24 -7.3262 1.00000
25 -7.1644 1.00000
26 -4.9963 1.00511
27 -4.4678 0.12377
28 -3.1607 -0.00000
29 -2.0352 -0.00000
30 -0.6181 -0.00000
31 -0.4800 -0.00000
32 -0.2743 -0.00000
33 -0.1483 -0.00000
34 -0.0649 -0.00000
35 0.0884 -0.00000
36 0.1583 -0.00000
37 0.2055 -0.00000
38 0.2690 -0.00000
39 0.2964 -0.00000
40 0.3387 -0.00000
41 0.3812 -0.00000
42 0.3950 -0.00000
43 0.4620 -0.00000
44 0.4803 -0.00000
45 0.4927 -0.00000
46 0.5337 -0.00000
47 0.5665 -0.00000
48 0.5728 -0.00000
49 0.5847 -0.00000
50 0.6241 -0.00000
51 0.6345 -0.00000
52 0.6709 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 0.028 -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
0.020 0.028 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
9.172 -4.577 -1.694 -1.554 -1.643 0.663 0.499 0.651
-4.577 2.583 1.188 0.960 1.157 -0.421 -0.253 -0.416
-1.694 1.188 5.107 -0.450 -0.460 -1.624 0.148 0.220
-1.554 0.960 -0.450 2.593 -0.496 0.147 -0.584 0.160
-1.643 1.157 -0.460 -0.496 4.959 0.220 0.160 -1.548
0.663 -0.421 -1.624 0.147 0.220 0.543 -0.040 -0.091
0.499 -0.253 0.148 -0.584 0.160 -0.040 0.156 -0.044
0.651 -0.416 0.220 0.160 -1.548 -0.091 -0.044 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 -0.003 -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 -0.003 -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 1073.02166 1780.57822 184.25443 201.29453 -338.13947 -317.31501
Hartree 1718.79097 2180.15694 1041.57440 103.24110 -273.45370 -227.95113
E(xc) -214.41853 -213.33494 -214.35761 0.75387 0.01112 -0.32872
Local -3357.53734 -4499.96061 -1819.06787 -297.11167 609.10468 539.25583
n-local -86.13916 -84.21409 -95.23811 -1.81933 -3.06810 -1.49259
augment 13.17649 12.09290 16.50151 0.24344 0.62274 0.29792
Kinetic 848.92147 820.88332 881.96318 -6.49604 4.81804 7.45240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2402980 -2.8541118 -3.4259165 0.1058958 -0.1046948 -0.0813000
in kB -0.4326277 -0.3810661 -0.4574105 0.0141387 -0.0139783 -0.0108548
external PRESSURE = -0.4237014 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.592E+02 -.825E+02 0.978E+02 0.599E+02 0.806E+02 -.662E+00 -.691E+00 0.195E+01 0.843E-03 0.279E-02 0.472E-02
-.451E+02 0.298E+02 0.770E+02 0.435E+02 -.315E+02 -.759E+02 0.154E+01 0.168E+01 -.107E+01 -.141E-02 0.704E-02 0.655E-02
-.125E+03 -.128E+03 0.167E+02 0.126E+03 0.128E+03 -.167E+02 -.668E+00 -.548E+00 -.153E-02 -.107E-01 -.986E-02 0.840E-02
0.676E+02 0.169E+03 -.788E+02 -.717E+02 -.175E+03 0.817E+02 0.411E+01 0.511E+01 -.294E+01 0.743E-03 0.189E-02 0.200E-02
-.500E+02 -.113E+03 0.111E+02 0.511E+02 0.117E+03 -.114E+02 -.110E+01 -.427E+01 0.364E+00 0.704E-02 0.124E-01 -.962E-02
0.112E+03 -.163E+03 0.216E+00 -.115E+03 0.170E+03 -.690E+00 0.300E+01 -.641E+01 0.478E+00 0.954E-02 -.228E-02 -.398E-02
-.135E+02 0.260E+02 0.699E+02 0.136E+02 -.287E+02 -.748E+02 -.545E-01 0.262E+01 0.490E+01 -.963E-03 0.196E-02 0.109E-02
-.466E+02 -.352E+02 0.458E+02 0.498E+02 0.374E+02 -.500E+02 -.316E+01 -.219E+01 0.424E+01 -.159E-02 0.318E-03 0.676E-03
-.234E+02 -.463E+02 -.474E+02 0.236E+02 0.491E+02 0.524E+02 -.217E+00 -.278E+01 -.498E+01 -.652E-03 -.309E-02 0.651E-03
-.280E+02 0.736E+02 -.178E+02 0.311E+02 -.783E+02 0.186E+02 -.304E+01 0.476E+01 -.790E+00 0.372E-04 0.793E-03 0.115E-02
0.273E+02 0.701E+01 -.710E+02 -.292E+02 -.525E+01 0.759E+02 0.188E+01 -.176E+01 -.499E+01 -.347E-03 0.113E-02 -.354E-03
0.581E+02 0.410E+02 0.285E+02 -.625E+02 -.422E+02 -.318E+02 0.446E+01 0.118E+01 0.326E+01 0.533E-03 -.418E-03 0.388E-03
-.596E+02 0.706E+01 0.674E+00 0.645E+02 -.845E+01 -.624E+00 -.489E+01 0.139E+01 -.495E-01 0.158E-02 0.133E-02 -.180E-03
0.614E+01 -.380E+02 0.530E+02 -.682E+01 0.406E+02 -.576E+02 0.677E+00 -.256E+01 0.462E+01 0.271E-03 0.202E-02 -.153E-02
0.512E+01 -.462E+02 -.455E+02 -.569E+01 0.494E+02 0.497E+02 0.567E+00 -.329E+01 -.414E+01 0.118E-02 0.251E-02 0.570E-03
0.775E+02 -.140E+02 0.791E+01 -.832E+02 0.135E+02 -.859E+01 0.565E+01 0.472E+00 0.687E+00 0.213E-02 -.979E-03 -.221E-03
0.541E+01 -.543E+02 -.565E+02 -.444E+01 0.573E+02 0.612E+02 -.975E+00 -.291E+01 -.470E+01 0.203E-02 -.131E-03 -.174E-02
-.267E+01 -.552E+02 0.506E+02 0.477E+01 0.580E+02 -.550E+02 -.209E+01 -.284E+01 0.436E+01 0.664E-03 -.260E-02 0.662E-03
-.156E+03 0.118E+03 0.498E+02 0.182E+03 -.126E+03 -.692E+02 -.260E+02 0.751E+01 0.194E+02 0.904E-03 0.199E-02 -.829E-02
0.128E+03 0.165E+03 -.138E+02 -.151E+03 -.201E+03 0.170E+02 0.224E+02 0.357E+02 -.320E+01 -.195E-01 0.216E-01 -.541E-02
0.141E+03 0.562E+02 -.164E+02 -.158E+03 -.846E+02 0.155E+02 0.170E+02 0.284E+02 0.827E+00 0.231E-01 0.127E-02 0.429E-01
-----------------------------------------------------------------------------------------------
-.184E+02 -.586E+02 -.183E+02 0.000E+00 0.995E-13 0.409E-13 0.184E+02 0.586E+02 0.182E+02 0.155E-01 0.397E-01 0.384E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.74073 10.23206 10.71756 -0.010038 0.005956 -0.018363
6.81525 10.95164 9.36819 -0.026103 -0.034753 -0.006312
7.54892 12.06073 9.52967 0.015882 0.024490 0.020608
5.02948 7.63362 11.27296 -0.019132 -0.018580 0.010184
24.52303 10.16513 9.69242 -0.005117 -0.019044 0.018496
3.59510 11.93921 10.50011 -0.005516 -0.013196 -0.000399
6.82417 10.43570 8.39800 0.009981 -0.000289 0.011898
8.15193 12.48109 8.72035 0.008796 0.009442 -0.019383
7.58607 12.59421 10.48453 -0.000389 0.003197 -0.003999
5.61827 6.71802 11.42427 -0.005408 0.012393 -0.007276
4.66728 7.99328 12.24984 0.010508 -0.004729 -0.013586
4.16097 7.40665 10.63503 0.013173 0.016238 0.008394
25.60249 9.86001 9.70329 -0.003359 0.002917 0.000444
24.38725 10.70700 8.72960 -0.003396 0.007106 -0.011662
24.40973 10.85943 10.55606 -0.001177 -0.008124 -0.008340
2.50884 11.84555 10.36828 -0.002311 0.005107 0.003557
3.79542 12.50435 11.42440 -0.008626 0.004232 0.012643
4.01485 12.49175 9.64348 0.006902 -0.002623 0.004328
5.87138 8.59700 10.63076 -0.000520 -0.011934 -0.001480
23.78865 9.02426 9.79543 0.014811 0.012064 0.000650
4.13366 10.61541 10.57675 0.011037 0.010129 -0.000401
-----------------------------------------------------------------------------------
total drift: -0.006511 -0.015903 0.006184
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7428205035 eV
energy without entropy= -111.7240007189 energy(sigma->0) = -111.73654724
d Force = 0.9604958E-04[ 0.736E-04, 0.119E-03] d Energy = 0.8860786E-04 0.744E-05
d Force = 0.3620299E-01[ 0.369E-01, 0.356E-01] d Ewald = 0.3620302E-01-0.320E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000089 1 .order -0.000096 -0.000119 -0.000074
(g-gl).g = 0.701E-03 g.g = 0.709E-03 gl.gl = 0.558E-03
g(Force) = 0.709E-03 g(Stress)= 0.000E+00 ortho =-0.480E-04
gamma = 1.25563
trial = 0.18274
opt step = 0.48194 (harmonic = 0.48194) maximal distance =0.00312234
next E = -111.742888 (d E = -0.00016)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 1) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1003413E-04 (-0.5140836E-02)
number of electron 54.0000003 magnetization 1.7443613
augmentation part 2.3902331 magnetization 0.1675603
free energy = -0.111742804381E+03 energy without entropy= -0.111725133931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2853922E-04 (-0.1297339E-03)
number of electron 54.0000003 magnetization 1.7439667
augmentation part 2.3926038 magnetization 0.1909560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3037
0.3037
free energy = -0.111742775842E+03 energy without entropy= -0.111721918651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1818619E-04 (-0.1753816E-04)
number of electron 54.0000003 magnetization 1.7436068
augmentation part 2.3915085 magnetization 0.1809382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6846
0.9345 0.4347
free energy = -0.111742794028E+03 energy without entropy= -0.111723445770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4408473E-04 (-0.1089691E-04)
number of electron 54.0000003 magnetization 1.7440992
augmentation part 2.3893228 magnetization 0.1556923
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
1.3056 0.4255 0.4255
free energy = -0.111742838113E+03 energy without entropy= -0.111726643291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1005686E-03 (-0.9772066E-05)
number of electron 54.0000003 magnetization 1.7440333
augmentation part 2.3913862 magnetization 0.1802787
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
2.1736 0.7562 0.3891 0.3891
free energy = -0.111742737544E+03 energy without entropy= -0.111723428704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 6) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1257520E-03 (-0.2510652E-05)
number of electron 54.0000003 magnetization 1.7440289
augmentation part 2.3910763 magnetization 0.1767807
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7793
2.0310 0.7555 0.3850 0.3850 0.3401
free energy = -0.111742863296E+03 energy without entropy= -0.111724014511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4332589E-05 (-0.4536345E-06)
number of electron 54.0000003 magnetization 1.7440289
augmentation part 2.3910763 magnetization 0.1767807
free energy = -0.111742867628E+03 energy without entropy= -0.111724119288E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3479 2 -59.1189 3 -59.3904 4 -60.0099 5 -59.2749
6 -60.0876 7 -42.5274 8 -42.5577 9 -42.5406 10 -42.2464
11 -42.3160 12 -42.2206 13 -42.1665 14 -41.5001 15 -41.4842
16 -42.3511 17 -42.3616 18 -42.3331 19 -81.0706 20 -79.7042
21 -81.0884
E-fermi : -4.5704 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 -25.9337 1.00000
2 -25.4778 1.00000
3 -24.4504 1.00000
4 -19.3755 1.00000
5 -17.5350 1.00000
6 -17.1529 1.00000
7 -15.7247 1.00000
8 -14.7335 1.00000
9 -13.3656 1.00000
10 -12.2576 1.00000
11 -11.9286 1.00000
12 -11.4258 1.00000
13 -11.3452 1.00000
14 -11.1652 1.00000
15 -10.9330 1.00000
16 -10.7333 1.00000
17 -10.3946 1.00000
18 -10.3613 1.00000
19 -9.5498 1.00000
20 -9.0466 1.00000
21 -8.1841 1.00000
22 -7.8652 1.00000
23 -7.8161 1.00000
24 -7.3690 1.00000
25 -7.2585 1.00000
26 -6.4659 1.00000
27 -5.4042 1.00000
28 -4.6710 0.87184
29 -2.1044 -0.00000
30 -0.7159 -0.00000
31 -0.5827 -0.00000
32 -0.3338 -0.00000
33 -0.2261 -0.00000
34 -0.1134 -0.00000
35 -0.0658 -0.00000
36 0.1485 -0.00000
37 0.1696 -0.00000
38 0.2225 -0.00000
39 0.2712 -0.00000
40 0.3068 -0.00000
41 0.3552 -0.00000
42 0.3749 -0.00000
43 0.4362 -0.00000
44 0.4710 -0.00000
45 0.4898 -0.00000
46 0.5286 -0.00000
47 0.5684 -0.00000
48 0.5829 -0.00000
49 0.5936 -0.00000
50 0.6121 -0.00000
51 0.6414 -0.00000
52 0.6554 -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 -25.3870 1.00000
3 -23.5535 1.00000
4 -19.3340 1.00000
5 -17.5058 1.00000
6 -17.1326 1.00000
7 -15.3984 1.00000
8 -14.6623 1.00000
9 -13.2637 1.00000
10 -12.2080 1.00000
11 -11.8623 1.00000
12 -11.3709 1.00000
13 -11.3129 1.00000
14 -11.1282 1.00000
15 -10.9178 1.00000
16 -10.3427 1.00000
17 -10.2661 1.00000
18 -10.0831 1.00000
19 -9.1181 1.00000
20 -8.8606 1.00000
21 -8.0041 1.00000
22 -7.7787 1.00000
23 -7.7263 1.00000
24 -7.3233 1.00000
25 -7.1646 1.00000
26 -4.9982 1.00497
27 -4.4679 0.12319
28 -3.1606 -0.00000
29 -2.0384 -0.00000
30 -0.6176 -0.00000
31 -0.4795 -0.00000
32 -0.2733 -0.00000
33 -0.1467 -0.00000
34 -0.0618 -0.00000
35 0.0918 -0.00000
36 0.1589 -0.00000
37 0.2040 -0.00000
38 0.2711 -0.00000
39 0.2997 -0.00000
40 0.3396 -0.00000
41 0.3813 -0.00000
42 0.3980 -0.00000
43 0.4650 -0.00000
44 0.4764 -0.00000
45 0.4936 -0.00000
46 0.5346 -0.00000
47 0.5712 -0.00000
48 0.5782 -0.00000
49 0.5885 -0.00000
50 0.6267 -0.00000
51 0.6339 -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 27.538 -0.002 0.011 -0.002 -0.004 0.020 -0.004
27.538 38.436 -0.003 0.015 -0.003 -0.005 0.028 -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
0.020 0.028 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
9.179 -4.582 -1.696 -1.557 -1.642 0.664 0.500 0.651
-4.582 2.586 1.190 0.963 1.156 -0.421 -0.254 -0.416
-1.696 1.190 5.110 -0.451 -0.462 -1.625 0.148 0.221
-1.557 0.963 -0.451 2.595 -0.494 0.147 -0.585 0.158
-1.642 1.156 -0.462 -0.494 4.964 0.220 0.159 -1.550
0.664 -0.421 -1.625 0.147 0.220 0.543 -0.041 -0.091
0.500 -0.254 0.148 -0.585 0.159 -0.041 0.156 -0.044
0.651 -0.416 0.221 0.158 -1.550 -0.091 -0.044 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 0.290 0.069 0.258 0.055 -0.002 -0.009 -0.003
0.015 0.069 0.158 0.160 0.055 -0.043 -0.003 -0.004
-0.050 0.258 0.160 0.563 0.134 -0.006 -0.050 -0.004
0.017 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
-0.018 -0.009 -0.003 -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 1073.20633 1780.72943 183.85647 200.88576 -338.02798 -317.44233
Hartree 1718.89221 2180.22315 1041.36859 103.09876 -273.38947 -227.92733
E(xc) -214.41497 -213.32993 -214.35492 0.75296 0.01239 -0.33099
Local -3357.81790 -4500.18476 -1818.50450 -296.61698 608.93580 539.31944
n-local -86.11678 -84.19871 -95.22885 -1.82131 -3.06682 -1.48824
augment 13.17478 12.09232 16.50241 0.24529 0.62306 0.29537
Kinetic 848.87687 820.82681 881.97757 -6.47029 4.81702 7.45326
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2553226 -2.8975368 -3.4390741 0.0741895 -0.0960051 -0.1208200
in kB -0.4346337 -0.3868640 -0.4591672 0.0099054 -0.0128181 -0.0161313
external PRESSURE = -0.4268883 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.592E+02 -.826E+02 0.977E+02 0.600E+02 0.806E+02 -.657E+00 -.692E+00 0.194E+01 0.270E-03 -.167E-02 0.156E-02
-.452E+02 0.296E+02 0.769E+02 0.436E+02 -.313E+02 -.758E+02 0.156E+01 0.169E+01 -.108E+01 -.118E-02 -.407E-02 0.237E-02
-.125E+03 -.128E+03 0.168E+02 0.126E+03 0.128E+03 -.168E+02 -.686E+00 -.560E+00 0.151E-01 0.866E-03 -.649E-03 0.357E-03
0.676E+02 0.170E+03 -.788E+02 -.718E+02 -.175E+03 0.817E+02 0.411E+01 0.511E+01 -.294E+01 0.187E-02 0.302E-02 -.111E-02
-.499E+02 -.113E+03 0.111E+02 0.510E+02 0.117E+03 -.115E+02 -.109E+01 -.428E+01 0.361E+00 0.242E-02 0.639E-02 0.482E-02
0.112E+03 -.163E+03 0.244E-01 -.115E+03 0.170E+03 -.497E+00 0.301E+01 -.640E+01 0.462E+00 0.102E-02 -.273E-02 0.208E-02
-.136E+02 0.261E+02 0.699E+02 0.137E+02 -.287E+02 -.748E+02 -.623E-01 0.263E+01 0.489E+01 0.119E-05 -.436E-03 0.410E-03
-.467E+02 -.352E+02 0.458E+02 0.499E+02 0.374E+02 -.501E+02 -.317E+01 -.219E+01 0.425E+01 0.181E-03 -.336E-04 0.217E-04
-.233E+02 -.463E+02 -.473E+02 0.236E+02 0.491E+02 0.523E+02 -.209E+00 -.278E+01 -.497E+01 -.461E-04 -.241E-03 0.435E-03
-.280E+02 0.736E+02 -.177E+02 0.310E+02 -.783E+02 0.185E+02 -.303E+01 0.476E+01 -.781E+00 0.102E-03 0.725E-03 -.122E-03
0.273E+02 0.706E+01 -.710E+02 -.291E+02 -.531E+01 0.760E+02 0.188E+01 -.175E+01 -.499E+01 0.351E-03 0.547E-03 -.536E-03
0.581E+02 0.410E+02 0.285E+02 -.626E+02 -.421E+02 -.318E+02 0.447E+01 0.117E+01 0.325E+01 0.682E-03 0.391E-03 0.112E-03
-.596E+02 0.703E+01 0.662E+00 0.644E+02 -.841E+01 -.612E+00 -.488E+01 0.139E+01 -.511E-01 0.903E-03 0.483E-03 -.953E-05
0.616E+01 -.380E+02 0.530E+02 -.685E+01 0.406E+02 -.576E+02 0.678E+00 -.256E+01 0.463E+01 0.427E-03 0.104E-02 -.302E-03
0.513E+01 -.462E+02 -.456E+02 -.571E+01 0.494E+02 0.497E+02 0.568E+00 -.329E+01 -.415E+01 -.132E-03 0.994E-03 0.744E-03
0.775E+02 -.141E+02 0.793E+01 -.832E+02 0.136E+02 -.862E+01 0.565E+01 0.465E+00 0.691E+00 -.451E-04 -.347E-03 0.374E-03
0.541E+01 -.542E+02 -.565E+02 -.445E+01 0.571E+02 0.612E+02 -.974E+00 -.290E+01 -.470E+01 0.249E-03 -.157E-03 0.329E-03
-.271E+01 -.552E+02 0.505E+02 0.480E+01 0.581E+02 -.548E+02 -.209E+01 -.285E+01 0.435E+01 0.296E-03 -.221E-03 -.377E-05
-.156E+03 0.118E+03 0.496E+02 0.182E+03 -.126E+03 -.691E+02 -.261E+02 0.748E+01 0.194E+02 0.333E-03 0.333E-02 0.310E-02
0.128E+03 0.165E+03 -.138E+02 -.150E+03 -.201E+03 0.170E+02 0.224E+02 0.357E+02 -.322E+01 0.389E-02 -.317E-02 0.109E-02
0.141E+03 0.563E+02 -.158E+02 -.158E+03 -.847E+02 0.149E+02 0.170E+02 0.284E+02 0.933E+00 0.264E-02 -.369E-02 -.123E-02
-----------------------------------------------------------------------------------------------
-.184E+02 -.586E+02 -.183E+02 -.568E-13 -.426E-13 0.888E-14 0.184E+02 0.585E+02 0.183E+02 0.151E-01 -.490E-03 0.145E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73961 10.23231 10.71749 -0.003018 0.011116 -0.015213
6.81499 10.95108 9.36865 0.007824 0.011058 -0.006947
7.54944 12.06094 9.52887 -0.027771 -0.018157 0.050603
5.02980 7.63410 11.27257 -0.022687 -0.034679 0.015387
24.52296 10.16514 9.69234 0.004223 -0.038759 0.015685
3.59442 11.93915 10.50061 0.006556 0.006721 -0.008952
6.82538 10.43404 8.39909 0.009282 -0.001571 0.011612
8.15325 12.47964 8.72021 0.019277 0.016580 -0.036182
7.58511 12.59587 10.48352 0.001060 -0.003826 -0.018133
5.61803 6.71773 11.42239 -0.006242 0.015224 -0.007379
4.66865 7.99258 12.25014 0.008403 -0.003641 -0.008943
4.16072 7.40818 10.63515 0.010371 0.016136 0.007307
25.60295 9.86041 9.70353 -0.014765 0.005887 -0.001508
24.38686 10.70669 8.72945 -0.003610 0.005692 -0.010529
24.40957 10.85893 10.55599 -0.003706 -0.001064 -0.003337
2.50815 11.84660 10.36801 -0.000148 0.002388 0.004324
3.79487 12.50286 11.42615 -0.011452 -0.001799 0.004470
4.01502 12.49369 9.64490 -0.000689 -0.012894 0.018871
5.87149 8.59746 10.63128 0.006152 -0.006571 -0.009518
23.78932 9.02337 9.79572 0.018495 0.023782 -0.002379
4.13290 10.61533 10.57491 0.002445 0.008375 0.000761
-----------------------------------------------------------------------------------
total drift: -0.011195 -0.018078 0.005164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7428676285 eV
energy without entropy= -111.7241192877 energy(sigma->0) = -111.73661818
d Force = 0.5118769E-04[-0.181E-04, 0.120E-03] d Energy = 0.4712493E-04 0.406E-05
d Force = 0.6207080E-01[ 0.638E-01, 0.603E-01] d Ewald = 0.6207097E-01-0.163E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6376845E-04 (-0.2507150E-02)
number of electron 54.0000003 magnetization 1.7438752
augmentation part 2.3912144 magnetization 0.1774440
free energy = -0.111742927064E+03 energy without entropy= -0.111723991994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2180144E-04 (-0.5780144E-04)
number of electron 54.0000003 magnetization 1.7439990
augmentation part 2.3908202 magnetization 0.1724791
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4626
0.4626
free energy = -0.111742948866E+03 energy without entropy= -0.111724737225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3379838E-04 (-0.3974110E-05)
number of electron 54.0000003 magnetization 1.7440736
augmentation part 2.3910184 magnetization 0.1739371
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5835
0.5835 0.5835
free energy = -0.111742982664E+03 energy without entropy= -0.111724461550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 4) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4361334E-05 (-0.2740036E-05)
number of electron 54.0000003 magnetization 1.7440736
augmentation part 2.3910184 magnetization 0.1739371
free energy = -0.111742987025E+03 energy without entropy= -0.111723900149E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3472 2 -59.1178 3 -59.3903 4 -60.0094 5 -59.2756
6 -60.0881 7 -42.5281 8 -42.5514 9 -42.5430 10 -42.2495
11 -42.3190 12 -42.2246 13 -42.1678 14 -41.4927 15 -41.4871
16 -42.3518 17 -42.3599 18 -42.3318 19 -81.0693 20 -79.7064
21 -81.0900
E-fermi : -4.5704 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 -25.9341 1.00000
2 -25.4783 1.00000
3 -24.4560 1.00000
4 -19.3731 1.00000
5 -17.5356 1.00000
6 -17.1538 1.00000
7 -15.7236 1.00000
8 -14.7336 1.00000
9 -13.3657 1.00000
10 -12.2574 1.00000
11 -11.9266 1.00000
12 -11.4263 1.00000
13 -11.3452 1.00000
14 -11.1661 1.00000
15 -10.9350 1.00000
16 -10.7352 1.00000
17 -10.3945 1.00000
18 -10.3615 1.00000
19 -9.5524 1.00000
20 -9.0463 1.00000
21 -8.1847 1.00000
22 -7.8654 1.00000
23 -7.8161 1.00000
24 -7.3679 1.00000
25 -7.2589 1.00000
26 -6.4660 1.00000
27 -5.4046 1.00000
28 -4.6705 0.87023
29 -2.1049 -0.00000
30 -0.7168 -0.00000
31 -0.5842 -0.00000
32 -0.3347 -0.00000
33 -0.2254 -0.00000
34 -0.1120 -0.00000
35 -0.0680 -0.00000
36 0.1478 -0.00000
37 0.1677 -0.00000
38 0.2191 -0.00000
39 0.2689 -0.00000
40 0.3046 -0.00000
41 0.3526 -0.00000
42 0.3742 -0.00000
43 0.4333 -0.00000
44 0.4708 -0.00000
45 0.4852 -0.00000
46 0.5253 -0.00000
47 0.5670 -0.00000
48 0.5777 -0.00000
49 0.5938 -0.00000
50 0.6109 -0.00000
51 0.6395 -0.00000
52 0.6529 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8425 1.00000
2 -25.3877 1.00000
3 -23.5592 1.00000
4 -19.3316 1.00000
5 -17.5064 1.00000
6 -17.1335 1.00000
7 -15.3970 1.00000
8 -14.6624 1.00000
9 -13.2638 1.00000
10 -12.2078 1.00000
11 -11.8603 1.00000
12 -11.3709 1.00000
13 -11.3134 1.00000
14 -11.1292 1.00000
15 -10.9198 1.00000
16 -10.3427 1.00000
17 -10.2661 1.00000
18 -10.0842 1.00000
19 -9.1205 1.00000
20 -8.8602 1.00000
21 -8.0048 1.00000
22 -7.7786 1.00000
23 -7.7264 1.00000
24 -7.3221 1.00000
25 -7.1651 1.00000
26 -4.9985 1.00495
27 -4.4686 0.12483
28 -3.1596 -0.00000
29 -2.0388 -0.00000
30 -0.6177 -0.00000
31 -0.4798 -0.00000
32 -0.2741 -0.00000
33 -0.1471 -0.00000
34 -0.0613 -0.00000
35 0.0937 -0.00000
36 0.1602 -0.00000
37 0.2066 -0.00000
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39 0.3015 -0.00000
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45 0.4978 -0.00000
46 0.5389 -0.00000
47 0.5729 -0.00000
48 0.5789 -0.00000
49 0.5931 -0.00000
50 0.6285 -0.00000
51 0.6397 -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
19.733 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 0.028 -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
0.020 0.028 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
9.181 -4.583 -1.694 -1.558 -1.642 0.663 0.500 0.651
-4.583 2.587 1.189 0.964 1.157 -0.421 -0.254 -0.416
-1.694 1.189 5.108 -0.452 -0.464 -1.624 0.149 0.222
-1.558 0.964 -0.452 2.596 -0.492 0.148 -0.585 0.158
-1.642 1.157 -0.464 -0.492 4.968 0.221 0.159 -1.551
0.663 -0.421 -1.624 0.148 0.221 0.543 -0.041 -0.091
0.500 -0.254 0.149 -0.585 0.159 -0.041 0.156 -0.044
0.651 -0.416 0.222 0.158 -1.551 -0.091 -0.044 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 0.069 0.258 0.055 -0.002 -0.009 -0.003
0.015 0.069 0.158 0.160 0.055 -0.043 -0.003 -0.004
-0.050 0.258 0.160 0.564 0.134 -0.006 -0.051 -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
-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 1073.46669 1780.91743 183.50757 200.62493 -337.74793 -317.45101
Hartree 1719.10766 2180.22887 1041.16376 103.01174 -273.33271 -227.85214
E(xc) -214.41633 -213.33031 -214.35708 0.75240 0.01315 -0.33076
Local -3358.29284 -4500.34337 -1817.94837 -296.28875 608.71285 539.16478
n-local -86.12808 -84.21548 -95.24206 -1.82243 -3.05458 -1.51540
augment 13.18033 12.09538 16.50700 0.24520 0.61504 0.30628
Kinetic 848.91026 820.82628 882.01043 -6.45640 4.71799 7.55061
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2281574 -2.8770547 -3.4146015 0.0666993 -0.0761937 -0.1276380
in kB -0.4310067 -0.3841293 -0.4558998 0.0089053 -0.0101730 -0.0170416
external PRESSURE = -0.4236786 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.593E+02 -.826E+02 0.976E+02 0.600E+02 0.807E+02 -.645E+00 -.691E+00 0.196E+01 0.140E-02 0.276E-02 0.767E-02
-.452E+02 0.295E+02 0.768E+02 0.436E+02 -.312E+02 -.758E+02 0.157E+01 0.169E+01 -.107E+01 -.714E-02 -.138E-02 0.114E-01
-.125E+03 -.128E+03 0.169E+02 0.126E+03 0.128E+03 -.168E+02 -.683E+00 -.559E+00 -.156E-03 -.793E-02 -.950E-02 0.411E-02
0.676E+02 0.170E+03 -.787E+02 -.718E+02 -.175E+03 0.817E+02 0.412E+01 0.511E+01 -.294E+01 0.507E-02 0.109E-01 -.297E-03
-.499E+02 -.113E+03 0.112E+02 0.510E+02 0.117E+03 -.115E+02 -.109E+01 -.427E+01 0.357E+00 0.147E-01 0.336E-01 0.715E-02
0.112E+03 -.163E+03 -.105E+00 -.115E+03 0.170E+03 -.355E+00 0.301E+01 -.640E+01 0.459E+00 0.128E-01 -.901E-02 0.142E-03
-.136E+02 0.262E+02 0.699E+02 0.137E+02 -.288E+02 -.748E+02 -.677E-01 0.263E+01 0.489E+01 -.140E-02 0.139E-02 0.245E-02
-.467E+02 -.351E+02 0.457E+02 0.499E+02 0.373E+02 -.500E+02 -.317E+01 -.218E+01 0.424E+01 -.221E-02 -.717E-03 0.167E-02
-.233E+02 -.464E+02 -.473E+02 0.235E+02 0.492E+02 0.523E+02 -.205E+00 -.279E+01 -.497E+01 -.120E-02 -.308E-02 0.143E-02
-.280E+02 0.736E+02 -.176E+02 0.310E+02 -.784E+02 0.184E+02 -.304E+01 0.476E+01 -.775E+00 0.536E-03 0.158E-02 0.802E-03
0.272E+02 0.707E+01 -.711E+02 -.291E+02 -.532E+01 0.761E+02 0.188E+01 -.175E+01 -.500E+01 0.483E-03 0.262E-02 -.762E-03
0.582E+02 0.409E+02 0.285E+02 -.626E+02 -.421E+02 -.318E+02 0.447E+01 0.117E+01 0.326E+01 0.102E-02 0.746E-03 0.127E-03
-.596E+02 0.698E+01 0.665E+00 0.645E+02 -.836E+01 -.612E+00 -.488E+01 0.138E+01 -.506E-01 0.537E-02 0.230E-02 -.497E-03
0.618E+01 -.380E+02 0.530E+02 -.686E+01 0.405E+02 -.576E+02 0.679E+00 -.256E+01 0.462E+01 0.206E-02 0.448E-02 -.192E-02
0.515E+01 -.462E+02 -.456E+02 -.572E+01 0.495E+02 0.497E+02 0.569E+00 -.329E+01 -.415E+01 0.381E-03 0.535E-02 0.327E-02
0.775E+02 -.141E+02 0.794E+01 -.831E+02 0.136E+02 -.863E+01 0.565E+01 0.460E+00 0.693E+00 0.267E-02 -.159E-02 0.241E-03
0.542E+01 -.542E+02 -.566E+02 -.447E+01 0.570E+02 0.613E+02 -.973E+00 -.289E+01 -.470E+01 0.286E-02 -.129E-02 -.119E-02
-.274E+01 -.553E+02 0.504E+02 0.484E+01 0.582E+02 -.548E+02 -.210E+01 -.285E+01 0.434E+01 0.166E-02 -.287E-02 0.643E-03
-.156E+03 0.118E+03 0.495E+02 0.182E+03 -.125E+03 -.689E+02 -.261E+02 0.748E+01 0.194E+02 -.217E-02 0.176E-01 0.376E-02
0.128E+03 0.165E+03 -.138E+02 -.150E+03 -.201E+03 0.170E+02 0.224E+02 0.357E+02 -.322E+01 -.195E-01 0.343E-02 0.294E-03
0.141E+03 0.564E+02 -.155E+02 -.158E+03 -.848E+02 0.145E+02 0.170E+02 0.284E+02 0.992E+00 0.304E-01 -.410E-02 0.369E-01
-----------------------------------------------------------------------------------------------
-.184E+02 -.587E+02 -.184E+02 -.142E-12 0.142E-13 0.462E-13 0.184E+02 0.586E+02 0.183E+02 0.399E-01 0.533E-01 0.774E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73877 10.23262 10.71727 0.003575 0.002694 -0.016965
6.81490 10.95079 9.36890 0.017401 0.024304 -0.000528
7.54949 12.06089 9.52889 -0.021839 -0.021660 0.022802
5.02977 7.63405 11.27248 -0.012690 -0.023682 0.009811
24.52295 10.16470 9.69247 0.006927 -0.026553 -0.008852
3.59401 11.93918 10.50088 0.006177 0.016845 -0.001479
6.82637 10.43281 8.40002 0.009084 -0.003703 0.007297
8.15443 12.47879 8.71968 0.006622 0.008020 -0.019293
7.58443 12.59702 10.48256 0.000676 -0.001195 -0.010397
5.61778 6.71770 11.42095 -0.002748 0.006968 -0.005481
4.66974 7.99203 12.25026 0.003822 -0.002343 -0.000297
4.16065 7.40947 10.63532 0.000466 0.012139 0.002228
25.60312 9.86077 9.70368 -0.013084 0.005720 0.000842
24.38654 10.70653 8.72921 -0.002548 0.001303 0.001913
24.40942 10.85856 10.55590 -0.003833 -0.000061 0.001683
2.50765 11.84738 10.36786 0.001940 0.000265 0.004210
3.79434 12.50175 11.42747 -0.013441 -0.005768 -0.002460
4.01513 12.49495 9.64616 -0.001692 -0.013376 0.018901
5.87164 8.59772 10.63154 0.005208 -0.002496 -0.008911
23.79001 9.02301 9.79590 0.013635 0.015964 0.001288
4.13238 10.61537 10.57359 -0.003657 0.006615 0.003688
-----------------------------------------------------------------------------------
total drift: -0.007109 -0.016365 0.004392
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7429870255 eV
energy without entropy= -111.7239001490 energy(sigma->0) = -111.73662473
d Force = 0.1180917E-03[ 0.869E-04, 0.149E-03] d Energy = 0.1193970E-03-0.131E-05
d Force =-0.9946953E-01[-0.986E-01,-0.100E+00] d Ewald =-0.9946959E-01 0.624E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000119 1 .order -0.000118 -0.000149 -0.000087
(g-gl).g = 0.635E-03 g.g = 0.670E-03 gl.gl = 0.709E-03
g(Force) = 0.670E-03 g(Stress)= 0.000E+00 ortho =-0.605E-04
gamma = 0.89637
trial = 0.24258
opt step = 0.58052 (harmonic = 0.58052) maximal distance =0.00316572
next E = -111.743046 (d E = -0.00018)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.4000658E-04 (-0.4873625E-02)
number of electron 54.0000002 magnetization 1.7439121
augmentation part 2.3912509 magnetization 0.1762879
free energy = -0.111742942658E+03 energy without entropy= -0.111724183653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 2) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3242753E-04 (-0.1046003E-03)
number of electron 54.0000002 magnetization 1.7440094
augmentation part 2.3911501 magnetization 0.1742582
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
0.7981
free energy = -0.111742975085E+03 energy without entropy= -0.111724520254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3052467E-04 (-0.6783758E-05)
number of electron 54.0000002 magnetization 1.7440959
augmentation part 2.3912494 magnetization 0.1751802
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
0.6778 1.9432
free energy = -0.111743005610E+03 energy without entropy= -0.111724340107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7537119E-05 (-0.5680559E-05)
number of electron 54.0000002 magnetization 1.7440959
augmentation part 2.3912494 magnetization 0.1751802
free energy = -0.111742998073E+03 energy without entropy= -0.111723495396E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3463 2 -59.1182 3 -59.3923 4 -60.0058 5 -59.2766
6 -60.0904 7 -42.5296 8 -42.5425 9 -42.5467 10 -42.2536
11 -42.3235 12 -42.2294 13 -42.1694 14 -41.4792 15 -41.4958
16 -42.3512 17 -42.3561 18 -42.3326 19 -81.0683 20 -79.7064
21 -81.0907
E-fermi : -4.5705 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 -25.9346 1.00000
2 -25.4789 1.00000
3 -24.4615 1.00000
4 -19.3709 1.00000
5 -17.5364 1.00000
6 -17.1549 1.00000
7 -15.7221 1.00000
8 -14.7340 1.00000
9 -13.3660 1.00000
10 -12.2572 1.00000
11 -11.9245 1.00000
12 -11.4271 1.00000
13 -11.3452 1.00000
14 -11.1673 1.00000
15 -10.9373 1.00000
16 -10.7371 1.00000
17 -10.3950 1.00000
18 -10.3616 1.00000
19 -9.5543 1.00000
20 -9.0461 1.00000
21 -8.1856 1.00000
22 -7.8656 1.00000
23 -7.8162 1.00000
24 -7.3669 1.00000
25 -7.2594 1.00000
26 -6.4640 1.00000
27 -5.4038 1.00000
28 -4.6697 0.86791
29 -2.1059 -0.00000
30 -0.7150 -0.00000
31 -0.5833 -0.00000
32 -0.3327 -0.00000
33 -0.2203 -0.00000
34 -0.1068 -0.00000
35 -0.0688 -0.00000
36 0.1440 -0.00000
37 0.1658 -0.00000
38 0.2160 -0.00000
39 0.2662 -0.00000
40 0.3043 -0.00000
41 0.3411 -0.00000
42 0.3790 -0.00000
43 0.4392 -0.00000
44 0.4713 -0.00000
45 0.4849 -0.00000
46 0.5204 -0.00000
47 0.5625 -0.00000
48 0.5691 -0.00000
49 0.5977 -0.00000
50 0.6072 -0.00000
51 0.6330 -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 -25.8429 1.00000
2 -25.3884 1.00000
3 -23.5656 1.00000
4 -19.3293 1.00000
5 -17.5073 1.00000
6 -17.1345 1.00000
7 -15.3954 1.00000
8 -14.6628 1.00000
9 -13.2640 1.00000
10 -12.2075 1.00000
11 -11.8580 1.00000
12 -11.3711 1.00000
13 -11.3138 1.00000
14 -11.1304 1.00000
15 -10.9221 1.00000
16 -10.3433 1.00000
17 -10.2658 1.00000
18 -10.0857 1.00000
19 -9.1224 1.00000
20 -8.8601 1.00000
21 -8.0059 1.00000
22 -7.7786 1.00000
23 -7.7267 1.00000
24 -7.3209 1.00000
25 -7.1658 1.00000
26 -4.9976 1.00504
27 -4.4695 0.12705
28 -3.1592 -0.00000
29 -2.0398 -0.00000
30 -0.6201 -0.00000
31 -0.4822 -0.00000
32 -0.2750 -0.00000
33 -0.1481 -0.00000
34 -0.0601 -0.00000
35 0.0949 -0.00000
36 0.1647 -0.00000
37 0.2084 -0.00000
38 0.2820 -0.00000
39 0.3051 -0.00000
40 0.3487 -0.00000
41 0.3866 -0.00000
42 0.4037 -0.00000
43 0.4637 -0.00000
44 0.4975 -0.00000
45 0.5045 -0.00000
46 0.5477 -0.00000
47 0.5806 -0.00000
48 0.5890 -0.00000
49 0.6059 -0.00000
50 0.6335 -0.00000
51 0.6542 -0.00000
52 0.6831 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.733 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 -0.001
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
0.020 0.028 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
9.185 -4.585 -1.692 -1.560 -1.643 0.662 0.501 0.652
-4.585 2.588 1.187 0.965 1.157 -0.420 -0.255 -0.416
-1.692 1.187 5.107 -0.454 -0.467 -1.623 0.149 0.223
-1.560 0.965 -0.454 2.597 -0.490 0.149 -0.585 0.157
-1.643 1.157 -0.467 -0.490 4.974 0.222 0.158 -1.554
0.662 -0.420 -1.623 0.149 0.222 0.543 -0.041 -0.092
0.501 -0.255 0.149 -0.585 0.158 -0.041 0.156 -0.044
0.652 -0.416 0.223 0.157 -1.554 -0.092 -0.044 0.511
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 0.069 0.258 0.055 -0.002 -0.009 -0.003
0.015 0.069 0.159 0.161 0.055 -0.043 -0.003 -0.004
-0.049 0.258 0.161 0.564 0.134 -0.006 -0.051 -0.003
0.018 0.055 0.055 0.134 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 -0.051 -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 1073.82789 1781.17760 183.02179 200.26152 -337.35786 -317.46185
Hartree 1719.39294 2180.21592 1040.87383 102.89347 -273.23309 -227.76811
E(xc) -214.41835 -213.33107 -214.35979 0.75184 0.01328 -0.32921
Local -3358.94639 -4500.54634 -1817.17764 -295.83714 608.35609 539.01081
n-local -86.14217 -84.23716 -95.25966 -1.82457 -3.04126 -1.54514
augment 13.18678 12.09764 16.51090 0.24519 0.60446 0.32058
Kinetic 848.95280 820.81604 882.04238 -6.43739 4.59186 7.66405
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2023555 -2.8632147 -3.4040435 0.0529172 -0.0665235 -0.1088800
in kB -0.4275618 -0.3822815 -0.4544901 0.0070652 -0.0088819 -0.0145371
external PRESSURE = -0.4214445 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.593E+02 -.827E+02 0.975E+02 0.600E+02 0.807E+02 -.621E+00 -.692E+00 0.200E+01 0.334E-02 0.496E-02 0.142E-01
-.452E+02 0.294E+02 0.767E+02 0.437E+02 -.311E+02 -.757E+02 0.158E+01 0.170E+01 -.106E+01 -.147E-01 -.125E-01 0.281E-01
-.125E+03 -.128E+03 0.169E+02 0.126E+03 0.128E+03 -.169E+02 -.679E+00 -.558E+00 -.203E-01 -.141E-01 -.165E-01 0.139E-01
0.676E+02 0.170E+03 -.787E+02 -.717E+02 -.175E+03 0.816E+02 0.412E+01 0.512E+01 -.294E+01 0.102E-01 0.229E-01 -.343E-02
-.499E+02 -.113E+03 0.112E+02 0.510E+02 0.117E+03 -.116E+02 -.108E+01 -.426E+01 0.357E+00 0.296E-01 0.564E-01 0.168E-02
0.112E+03 -.163E+03 -.295E+00 -.115E+03 0.170E+03 -.157E+00 0.301E+01 -.640E+01 0.452E+00 0.226E-01 -.218E-01 0.674E-02
-.137E+02 0.262E+02 0.698E+02 0.138E+02 -.289E+02 -.747E+02 -.756E-01 0.264E+01 0.489E+01 -.157E-02 0.227E-03 0.609E-02
-.467E+02 -.350E+02 0.457E+02 0.499E+02 0.372E+02 -.499E+02 -.317E+01 -.216E+01 0.423E+01 -.193E-02 -.191E-02 0.215E-02
-.232E+02 -.465E+02 -.472E+02 0.234E+02 0.493E+02 0.522E+02 -.200E+00 -.281E+01 -.497E+01 -.343E-02 -.474E-02 0.199E-02
-.280E+02 0.737E+02 -.175E+02 0.311E+02 -.785E+02 0.183E+02 -.304E+01 0.477E+01 -.766E+00 -.433E-05 0.500E-02 -.562E-03
0.271E+02 0.709E+01 -.711E+02 -.290E+02 -.534E+01 0.761E+02 0.187E+01 -.175E+01 -.501E+01 0.302E-02 0.439E-02 -.331E-02
0.582E+02 0.409E+02 0.285E+02 -.627E+02 -.420E+02 -.318E+02 0.448E+01 0.116E+01 0.326E+01 0.391E-02 0.366E-02 0.115E-02
-.596E+02 0.692E+01 0.667E+00 0.645E+02 -.830E+01 -.613E+00 -.489E+01 0.138E+01 -.504E-01 0.115E-01 0.365E-02 -.336E-03
0.620E+01 -.380E+02 0.530E+02 -.689E+01 0.405E+02 -.576E+02 0.679E+00 -.255E+01 0.461E+01 0.261E-02 0.867E-02 -.667E-02
0.517E+01 -.462E+02 -.456E+02 -.574E+01 0.495E+02 0.497E+02 0.570E+00 -.329E+01 -.415E+01 0.191E-02 0.982E-02 0.635E-02
0.775E+02 -.141E+02 0.795E+01 -.831E+02 0.137E+02 -.864E+01 0.565E+01 0.454E+00 0.695E+00 0.445E-02 -.230E-02 0.112E-02
0.544E+01 -.541E+02 -.567E+02 -.449E+01 0.569E+02 0.614E+02 -.970E+00 -.288E+01 -.470E+01 0.444E-02 -.409E-02 -.367E-03
-.279E+01 -.554E+02 0.503E+02 0.488E+01 0.583E+02 -.546E+02 -.210E+01 -.286E+01 0.434E+01 0.324E-02 -.390E-02 0.228E-02
-.156E+03 0.118E+03 0.493E+02 0.182E+03 -.125E+03 -.686E+02 -.261E+02 0.748E+01 0.193E+02 -.199E-03 0.438E-01 0.206E-01
0.128E+03 0.165E+03 -.138E+02 -.150E+03 -.201E+03 0.171E+02 0.224E+02 0.358E+02 -.323E+01 0.400E-02 -.148E-01 0.330E-02
0.141E+03 0.565E+02 -.150E+02 -.158E+03 -.849E+02 0.139E+02 0.170E+02 0.284E+02 0.110E+01 0.474E-01 -.580E-02 0.184E-01
-----------------------------------------------------------------------------------------------
-.185E+02 -.588E+02 -.185E+02 -.284E-13 0.142E-13 -.302E-13 0.184E+02 0.587E+02 0.184E+02 0.116E+00 0.752E-01 0.113E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73759 10.23306 10.71695 0.013099 -0.008925 -0.020109
6.81476 10.95040 9.36925 0.031973 0.046389 0.008266
7.54956 12.06080 9.52890 -0.014468 -0.028367 -0.017521
5.02973 7.63398 11.27234 0.001441 -0.008662 0.002900
24.52294 10.16408 9.69264 0.012136 -0.008255 -0.038559
3.59343 11.93923 10.50124 0.006464 0.031429 0.006307
6.82774 10.43110 8.40131 0.008868 -0.005961 0.001589
8.15608 12.47760 8.71895 -0.011977 -0.004376 0.005001
7.58347 12.59863 10.48124 0.000503 0.002252 -0.000051
5.61742 6.71766 11.41893 0.003201 -0.006086 -0.002741
4.67126 7.99126 12.25041 -0.002843 -0.000074 0.013303
4.16056 7.41128 10.63556 -0.014994 0.006353 -0.006073
25.60335 9.86126 9.70389 -0.010444 0.006104 0.002889
24.38610 10.70631 8.72887 -0.000452 -0.004745 0.018776
24.40919 10.85803 10.55578 -0.003958 0.001472 0.007601
2.50694 11.84848 10.36766 0.006192 -0.002294 0.003633
3.79360 12.50021 11.42932 -0.016080 -0.011625 -0.012971
4.01529 12.49670 9.64791 -0.003521 -0.014726 0.020098
5.87185 8.59809 10.63191 0.003168 0.002568 -0.008825
23.79099 9.02251 9.79616 0.002224 0.005513 0.005746
4.13166 10.61543 10.57174 -0.010534 0.002016 0.010740
-----------------------------------------------------------------------------------
total drift: -0.005927 -0.015671 0.007497
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7429980726 eV
energy without entropy= -111.7234953962 energy(sigma->0) = -111.73649718
d Force = 0.5030104E-04[-0.205E-04, 0.121E-03] d Energy = 0.1104717E-04 0.393E-04
d Force =-0.1355908E+00[-0.134E+00,-0.137E+00] d Ewald =-0.1355910E+00 0.164E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4029023E-04 (-0.2316494E-02)
number of electron 54.0000003 magnetization 1.7433764
augmentation part 2.3918842 magnetization 0.1824527
free energy = -0.111743045900E+03 energy without entropy= -0.111723614192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.8588769E-04 (-0.6069183E-04)
number of electron 54.0000003 magnetization 1.7436729
augmentation part 2.3899081 magnetization 0.1600534
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2198
0.2198
free energy = -0.111742960012E+03 energy without entropy= -0.111726505331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1222016E-04 (-0.9080586E-05)
number of electron 54.0000003 magnetization 1.7440233
augmentation part 2.3907808 magnetization 0.1681836
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5785
0.7110 0.4460
free energy = -0.111742972232E+03 energy without entropy= -0.111725249786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1028643E-03 (-0.8764647E-05)
number of electron 54.0000003 magnetization 1.7436529
augmentation part 2.3927315 magnetization 0.1916649
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6642
1.1902 0.4012 0.4012
free energy = -0.111743075097E+03 energy without entropy= -0.111722486392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4694432E-04 (-0.5692235E-05)
number of electron 54.0000003 magnetization 1.7437035
augmentation part 2.3911355 magnetization 0.1725121
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6937
1.2732 0.7458 0.3779 0.3779
free energy = -0.111743028152E+03 energy without entropy= -0.111724772684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7718793E-04 (-0.2499953E-05)
number of electron 54.0000003 magnetization 1.7437035
augmentation part 2.3913612 magnetization 0.1750830
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6043
1.3805 0.7475 0.3789 0.3789 0.1355
free energy = -0.111743105340E+03 energy without entropy= -0.111724518295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1094835E-04 (-0.1254968E-06)
number of electron 54.0000003 magnetization 1.7437181
augmentation part 2.3913494 magnetization 0.1748566
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7239
1.3828 0.7300 0.3811 0.3811 0.7341 0.7341
free energy = -0.111743094392E+03 energy without entropy= -0.111724535961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 8) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.7184330E-05 (-0.8130971E-07)
number of electron 54.0000003 magnetization 1.7437181
augmentation part 2.3913494 magnetization 0.1748566
free energy = -0.111743087208E+03 energy without entropy= -0.111724490373E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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 -59.1176 3 -59.3912 4 -60.0087 5 -59.2737
6 -60.0895 7 -42.5276 8 -42.5374 9 -42.5450 10 -42.2588
11 -42.3265 12 -42.2327 13 -42.1703 14 -41.4755 15 -41.4908
16 -42.3510 17 -42.3604 18 -42.3382 19 -81.0695 20 -79.7019
21 -81.0932
E-fermi : -4.5684 XC(G=0): -0.2765 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9346 1.00000
2 -25.4790 1.00000
3 -24.4617 1.00000
4 -19.3762 1.00000
5 -17.5388 1.00000
6 -17.1578 1.00000
7 -15.7189 1.00000
8 -14.7321 1.00000
9 -13.3661 1.00000
10 -12.2577 1.00000
11 -11.9243 1.00000
12 -11.4296 1.00000
13 -11.3465 1.00000
14 -11.1700 1.00000
15 -10.9395 1.00000
16 -10.7368 1.00000
17 -10.3993 1.00000
18 -10.3586 1.00000
19 -9.5521 1.00000
20 -9.0442 1.00000
21 -8.1873 1.00000
22 -7.8677 1.00000
23 -7.8184 1.00000
24 -7.3707 1.00000
25 -7.2619 1.00000
26 -6.4602 1.00000
27 -5.3989 1.00000
28 -4.6691 0.87205
29 -2.1019 -0.00000
30 -0.7201 -0.00000
31 -0.5909 -0.00000
32 -0.3380 -0.00000
33 -0.2317 -0.00000
34 -0.1148 -0.00000
35 -0.0765 -0.00000
36 0.1443 -0.00000
37 0.1618 -0.00000
38 0.2108 -0.00000
39 0.2649 -0.00000
40 0.2967 -0.00000
41 0.3356 -0.00000
42 0.3656 -0.00000
43 0.4296 -0.00000
44 0.4580 -0.00000
45 0.4682 -0.00000
46 0.5140 -0.00000
47 0.5565 -0.00000
48 0.5582 -0.00000
49 0.5813 -0.00000
50 0.6057 -0.00000
51 0.6324 -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 -25.8430 1.00000
2 -25.3886 1.00000
3 -23.5668 1.00000
4 -19.3347 1.00000
5 -17.5097 1.00000
6 -17.1375 1.00000
7 -15.3921 1.00000
8 -14.6609 1.00000
9 -13.2642 1.00000
10 -12.2081 1.00000
11 -11.8579 1.00000
12 -11.3738 1.00000
13 -11.3151 1.00000
14 -11.1331 1.00000
15 -10.9243 1.00000
16 -10.3475 1.00000
17 -10.2630 1.00000
18 -10.0855 1.00000
19 -9.1205 1.00000
20 -8.8580 1.00000
21 -8.0083 1.00000
22 -7.7812 1.00000
23 -7.7285 1.00000
24 -7.3246 1.00000
25 -7.1683 1.00000
26 -4.9940 1.00517
27 -4.4658 0.12277
28 -3.1589 -0.00000
29 -2.0357 -0.00000
30 -0.6163 -0.00000
31 -0.4786 -0.00000
32 -0.2696 -0.00000
33 -0.1392 -0.00000
34 -0.0545 -0.00000
35 0.0998 -0.00000
36 0.1696 -0.00000
37 0.2198 -0.00000
38 0.2873 -0.00000
39 0.3130 -0.00000
40 0.3483 -0.00000
41 0.3962 -0.00000
42 0.4134 -0.00000
43 0.4719 -0.00000
44 0.5045 -0.00000
45 0.5126 -0.00000
46 0.5550 -0.00000
47 0.5867 -0.00000
48 0.5983 -0.00000
49 0.6131 -0.00000
50 0.6361 -0.00000
51 0.6612 -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
19.733 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 -0.001
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
0.020 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
19.673 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
9.186 -4.586 -1.693 -1.559 -1.639 0.663 0.501 0.650
-4.586 2.588 1.188 0.964 1.155 -0.421 -0.254 -0.415
-1.693 1.188 5.108 -0.455 -0.467 -1.624 0.150 0.223
-1.559 0.964 -0.455 2.595 -0.490 0.149 -0.585 0.157
-1.639 1.155 -0.467 -0.490 4.975 0.222 0.157 -1.554
0.663 -0.421 -1.624 0.149 0.222 0.543 -0.041 -0.092
0.501 -0.254 0.150 -0.585 0.157 -0.041 0.156 -0.043
0.650 -0.415 0.223 0.157 -1.554 -0.092 -0.043 0.511
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 0.069 0.258 0.055 -0.002 -0.009 -0.003
0.015 0.069 0.158 0.161 0.055 -0.043 -0.003 -0.004
-0.049 0.258 0.161 0.563 0.133 -0.006 -0.050 -0.003
0.018 0.055 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 -0.001
-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 1074.06528 1781.48218 182.60917 200.26082 -337.25470 -317.56988
Hartree 1719.43360 2180.46055 1040.90817 102.83750 -273.14698 -227.83698
E(xc) -214.42515 -213.33774 -214.36894 0.75147 0.01305 -0.32947
Local -3359.17483 -4501.05285 -1816.94916 -295.78629 608.12806 539.20666
n-local -86.11110 -84.21121 -95.23755 -1.83259 -3.04153 -1.53680
augment 13.17446 12.08902 16.50643 0.24991 0.60568 0.32044
Kinetic 848.90899 820.80035 882.13415 -6.38765 4.61401 7.67176
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1845926 -2.8255589 -3.4535818 0.0931701 -0.0824070 -0.0742739
in kB -0.4251902 -0.3772539 -0.4611042 0.0124396 -0.0110026 -0.0099167
external PRESSURE = -0.4211828 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.593E+02 -.826E+02 0.974E+02 0.600E+02 0.806E+02 -.650E+00 -.714E+00 0.193E+01 0.244E-03 -.849E-03 -.125E-02
-.451E+02 0.295E+02 0.767E+02 0.436E+02 -.312E+02 -.757E+02 0.157E+01 0.167E+01 -.108E+01 0.208E-02 0.719E-03 -.170E-02
-.125E+03 -.128E+03 0.170E+02 0.126E+03 0.128E+03 -.169E+02 -.668E+00 -.537E+00 -.212E-01 0.710E-03 -.141E-03 -.588E-03
0.676E+02 0.170E+03 -.787E+02 -.717E+02 -.175E+03 0.816E+02 0.412E+01 0.513E+01 -.294E+01 -.150E-02 -.331E-02 0.892E-03
-.499E+02 -.113E+03 0.113E+02 0.510E+02 0.117E+03 -.117E+02 -.109E+01 -.425E+01 0.380E+00 -.320E-02 -.642E-02 -.627E-02
0.112E+03 -.163E+03 -.407E+00 -.115E+03 0.170E+03 -.303E-01 0.301E+01 -.641E+01 0.448E+00 -.190E-02 0.181E-02 -.362E-03
-.138E+02 0.263E+02 0.698E+02 0.139E+02 -.289E+02 -.747E+02 -.783E-01 0.265E+01 0.488E+01 0.154E-03 0.150E-03 -.148E-03
-.467E+02 -.350E+02 0.457E+02 0.499E+02 0.371E+02 -.499E+02 -.316E+01 -.216E+01 0.422E+01 -.137E-03 0.101E-04 0.212E-03
-.232E+02 -.465E+02 -.472E+02 0.234E+02 0.494E+02 0.522E+02 -.198E+00 -.281E+01 -.496E+01 0.284E-03 -.133E-03 -.209E-03
-.280E+02 0.737E+02 -.175E+02 0.311E+02 -.785E+02 0.182E+02 -.304E+01 0.478E+01 -.760E+00 -.117E-03 -.412E-03 0.301E-03
0.271E+02 0.711E+01 -.711E+02 -.290E+02 -.535E+01 0.762E+02 0.187E+01 -.175E+01 -.501E+01 -.479E-03 -.497E-03 0.114E-03
0.583E+02 0.408E+02 0.285E+02 -.628E+02 -.420E+02 -.318E+02 0.449E+01 0.115E+01 0.326E+01 -.133E-03 -.719E-03 0.891E-04
-.596E+02 0.689E+01 0.642E+00 0.645E+02 -.826E+01 -.588E+00 -.489E+01 0.138E+01 -.544E-01 -.118E-02 -.538E-03 0.731E-04
0.624E+01 -.380E+02 0.530E+02 -.692E+01 0.405E+02 -.576E+02 0.683E+00 -.256E+01 0.461E+01 -.662E-03 -.947E-03 0.337E-03
0.519E+01 -.462E+02 -.455E+02 -.576E+01 0.495E+02 0.497E+02 0.571E+00 -.329E+01 -.414E+01 0.148E-03 -.938E-03 -.946E-03
0.775E+02 -.142E+02 0.796E+01 -.831E+02 0.137E+02 -.866E+01 0.565E+01 0.453E+00 0.697E+00 -.154E-03 0.732E-04 0.121E-03
0.546E+01 -.540E+02 -.567E+02 -.450E+01 0.569E+02 0.615E+02 -.969E+00 -.287E+01 -.471E+01 -.339E-03 0.583E-03 -.250E-03
-.283E+01 -.555E+02 0.503E+02 0.494E+01 0.583E+02 -.546E+02 -.211E+01 -.287E+01 0.434E+01 -.272E-03 0.117E-03 -.206E-03
-.156E+03 0.118E+03 0.492E+02 0.182E+03 -.125E+03 -.685E+02 -.261E+02 0.749E+01 0.193E+02 -.407E-03 -.572E-02 -.155E-02
0.128E+03 0.165E+03 -.139E+02 -.150E+03 -.201E+03 0.172E+02 0.224E+02 0.358E+02 -.326E+01 0.177E-02 0.463E-03 -.172E-02
0.142E+03 0.566E+02 -.147E+02 -.159E+03 -.850E+02 0.136E+02 0.170E+02 0.284E+02 0.112E+01 -.399E-02 -.257E-03 0.444E-03
-----------------------------------------------------------------------------------------------
-.183E+02 -.587E+02 -.182E+02 0.284E-13 0.426E-13 -.533E-14 0.183E+02 0.587E+02 0.183E+02 -.908E-02 -.170E-01 -.126E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73702 10.23321 10.71645 0.017504 0.001159 -0.003524
6.81515 10.95083 9.36960 -0.003625 -0.015358 -0.010222
7.54939 12.06032 9.52865 0.026513 0.031025 -0.017852
5.02973 7.63381 11.27229 0.005653 0.009138 -0.005278
24.52312 10.16355 9.69218 0.003032 0.023003 -0.011757
3.59315 11.93973 10.50157 -0.004534 0.011257 0.009556
6.82876 10.42991 8.40217 0.010308 0.001468 0.008996
8.15697 12.47677 8.71855 -0.021120 -0.011682 0.017042
7.58286 12.59971 10.48038 -0.000870 -0.001846 -0.004013
5.61725 6.71754 11.41758 0.006629 -0.013336 -0.001786
4.67220 7.99076 12.25071 -0.003603 -0.000143 0.015668
4.16028 7.41255 10.63563 -0.017687 0.003654 -0.006162
25.60334 9.86168 9.70408 0.002498 0.000052 0.000182
24.38580 10.70609 8.72894 0.000782 -0.003387 0.007580
24.40899 10.85772 10.55581 -0.000830 -0.004320 -0.002595
2.50658 11.84916 10.36758 0.009679 -0.001091 0.002989
3.79288 12.49904 11.43032 -0.012597 -0.004922 -0.004091
4.01534 12.49761 9.64934 0.001661 -0.005732 0.009048
5.87203 8.59836 10.63201 -0.001209 -0.004636 -0.008303
23.79165 9.02226 9.79641 -0.005988 -0.019551 0.003442
4.13103 10.61549 10.57071 -0.012196 0.005249 0.001078
-----------------------------------------------------------------------------------
total drift: -0.007096 -0.019475 0.009093
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7430872077 eV
energy without entropy= -111.7244903726 energy(sigma->0) = -111.73688826
d Force = 0.8044628E-04[ 0.687E-05, 0.154E-03] d Energy = 0.8913508E-04-0.869E-05
d Force =-0.1293384E+00[-0.129E+00,-0.130E+00] d Ewald =-0.1293384E+00 0.136E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000089 1 .order -0.000080 -0.000154 -0.000007
(g-gl).g = 0.472E-03 g.g = 0.539E-03 gl.gl = 0.670E-03
g(Force) = 0.539E-03 g(Stress)= 0.000E+00 ortho =-0.606E-04
gamma = 0.70535
trial = 0.31016
opt step = 0.32465 (harmonic = 0.32465) maximal distance =0.00149882
next E = -111.743079 (d E = -0.00008)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1219293E-04 (-0.9610009E-05)
number of electron 54.0000003 magnetization 1.7436480
augmentation part 2.3914436 magnetization 0.1755047
free energy = -0.111743106585E+03 energy without entropy= -0.111724455224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 2) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1888672E-04 (-0.5770195E-06)
number of electron 54.0000003 magnetization 1.7436200
augmentation part 2.3914959 magnetization 0.1764727
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2724
0.2724
free energy = -0.111743125472E+03 energy without entropy= -0.111724358200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1549678E-05 (-0.7278903E-07)
number of electron 54.0000003 magnetization 1.7436200
augmentation part 2.3914959 magnetization 0.1764727
free energy = -0.111743127021E+03 energy without entropy= -0.111724466964E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3482 2 -59.1182 3 -59.3917 4 -60.0090 5 -59.2736
6 -60.0897 7 -42.5276 8 -42.5371 9 -42.5450 10 -42.2595
11 -42.3270 12 -42.2332 13 -42.1704 14 -41.4799 15 -41.4856
16 -42.3510 17 -42.3606 18 -42.3386 19 -81.0694 20 -79.7018
21 -81.0930
E-fermi : -4.5685 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 -25.9346 1.00000
2 -25.4790 1.00000
3 -24.4616 1.00000
4 -19.3768 1.00000
5 -17.5391 1.00000
6 -17.1581 1.00000
7 -15.7187 1.00000
8 -14.7323 1.00000
9 -13.3662 1.00000
10 -12.2578 1.00000
11 -11.9245 1.00000
12 -11.4298 1.00000
13 -11.3467 1.00000
14 -11.1703 1.00000
15 -10.9397 1.00000
16 -10.7367 1.00000
17 -10.3997 1.00000
18 -10.3584 1.00000
19 -9.5519 1.00000
20 -9.0442 1.00000
21 -8.1875 1.00000
22 -7.8679 1.00000
23 -7.8186 1.00000
24 -7.3711 1.00000
25 -7.2620 1.00000
26 -6.4597 1.00000
27 -5.3987 1.00000
28 -4.6690 0.87168
29 -2.1019 -0.00000
30 -0.7206 -0.00000
31 -0.5913 -0.00000
32 -0.3379 -0.00000
33 -0.2314 -0.00000
34 -0.1151 -0.00000
35 -0.0774 -0.00000
36 0.1400 -0.00000
37 0.1591 -0.00000
38 0.2091 -0.00000
39 0.2635 -0.00000
40 0.2959 -0.00000
41 0.3317 -0.00000
42 0.3626 -0.00000
43 0.4261 -0.00000
44 0.4535 -0.00000
45 0.4700 -0.00000
46 0.5134 -0.00000
47 0.5516 -0.00000
48 0.5537 -0.00000
49 0.5753 -0.00000
50 0.6028 -0.00000
51 0.6298 -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 -25.8430 1.00000
2 -25.3886 1.00000
3 -23.5670 1.00000
4 -19.3353 1.00000
5 -17.5100 1.00000
6 -17.1378 1.00000
7 -15.3920 1.00000
8 -14.6610 1.00000
9 -13.2643 1.00000
10 -12.2082 1.00000
11 -11.8580 1.00000
12 -11.3740 1.00000
13 -11.3153 1.00000
14 -11.1334 1.00000
15 -10.9245 1.00000
16 -10.3480 1.00000
17 -10.2628 1.00000
18 -10.0855 1.00000
19 -9.1204 1.00000
20 -8.8580 1.00000
21 -8.0085 1.00000
22 -7.7814 1.00000
23 -7.7287 1.00000
24 -7.3249 1.00000
25 -7.1685 1.00000
26 -4.9938 1.00520
27 -4.4660 0.12312
28 -3.1591 -0.00000
29 -2.0357 -0.00000
30 -0.6167 -0.00000
31 -0.4805 -0.00000
32 -0.2708 -0.00000
33 -0.1426 -0.00000
34 -0.0570 -0.00000
35 0.0984 -0.00000
36 0.1700 -0.00000
37 0.2187 -0.00000
38 0.2901 -0.00000
39 0.3150 -0.00000
40 0.3526 -0.00000
41 0.3931 -0.00000
42 0.4128 -0.00000
43 0.4725 -0.00000
44 0.4983 -0.00000
45 0.5129 -0.00000
46 0.5541 -0.00000
47 0.5904 -0.00000
48 0.5997 -0.00000
49 0.6167 -0.00000
50 0.6386 -0.00000
51 0.6619 -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 27.538 -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 -0.001
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
0.020 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
19.673 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
9.186 -4.586 -1.693 -1.559 -1.639 0.663 0.501 0.650
-4.586 2.588 1.188 0.964 1.155 -0.421 -0.254 -0.415
-1.693 1.188 5.108 -0.455 -0.467 -1.624 0.150 0.223
-1.559 0.964 -0.455 2.595 -0.490 0.149 -0.585 0.157
-1.639 1.155 -0.467 -0.490 4.975 0.222 0.157 -1.554
0.663 -0.421 -1.624 0.149 0.222 0.543 -0.041 -0.092
0.501 -0.254 0.150 -0.585 0.157 -0.041 0.156 -0.043
0.650 -0.415 0.223 0.157 -1.554 -0.092 -0.043 0.511
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 0.258 0.055 -0.002 -0.009 -0.003
0.015 0.069 0.158 0.160 0.055 -0.043 -0.003 -0.004
-0.049 0.258 0.160 0.563 0.133 -0.006 -0.050 -0.003
0.018 0.055 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 -0.001
-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 1074.07636 1781.49638 182.58991 200.26079 -337.24990 -317.57492
Hartree 1719.45230 2180.45207 1040.88513 102.83682 -273.12815 -227.85904
E(xc) -214.42518 -213.33762 -214.36897 0.75139 0.01380 -0.33055
Local -3359.20600 -4501.05891 -1816.89845 -295.77965 608.08438 539.26774
n-local -86.11414 -84.21480 -95.23968 -1.83104 -3.04839 -1.52662
augment 13.17504 12.08998 16.50621 0.24908 0.60937 0.31432
Kinetic 848.91598 820.81069 882.13116 -6.39393 4.64683 7.62561
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1815011 -2.8180751 -3.4505428 0.0934590 -0.0720498 -0.0834552
in kB -0.4247774 -0.3762547 -0.4606985 0.0124782 -0.0096197 -0.0111425
external PRESSURE = -0.4205768 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.593E+02 -.826E+02 0.974E+02 0.600E+02 0.806E+02 -.648E+00 -.712E+00 0.194E+01 -.156E-03 -.535E-03 0.949E-06
-.451E+02 0.295E+02 0.767E+02 0.435E+02 -.312E+02 -.757E+02 0.157E+01 0.167E+01 -.108E+01 -.770E-04 -.540E-03 0.162E-03
-.125E+03 -.128E+03 0.170E+02 0.126E+03 0.128E+03 -.170E+02 -.667E+00 -.536E+00 -.211E-01 0.930E-04 -.162E-03 0.166E-03
0.676E+02 0.170E+03 -.787E+02 -.717E+02 -.175E+03 0.816E+02 0.412E+01 0.513E+01 -.294E+01 -.976E-04 -.371E-03 0.372E-04
-.499E+02 -.113E+03 0.113E+02 0.510E+02 0.117E+03 -.117E+02 -.109E+01 -.425E+01 0.376E+00 -.507E-03 -.351E-03 0.689E-04
0.112E+03 -.163E+03 -.414E+00 -.115E+03 0.170E+03 -.244E-01 0.301E+01 -.641E+01 0.448E+00 0.655E-04 -.352E-03 0.285E-03
-.138E+02 0.263E+02 0.698E+02 0.139E+02 -.289E+02 -.747E+02 -.785E-01 0.265E+01 0.488E+01 -.388E-04 -.308E-04 0.128E-04
-.467E+02 -.350E+02 0.457E+02 0.499E+02 0.371E+02 -.499E+02 -.316E+01 -.216E+01 0.422E+01 -.982E-04 -.100E-04 0.124E-03
-.232E+02 -.466E+02 -.472E+02 0.234E+02 0.494E+02 0.522E+02 -.198E+00 -.281E+01 -.496E+01 0.310E-04 -.180E-03 0.324E-04
-.280E+02 0.737E+02 -.175E+02 0.311E+02 -.785E+02 0.182E+02 -.304E+01 0.478E+01 -.760E+00 -.950E-05 -.401E-04 0.106E-03
0.271E+02 0.711E+01 -.711E+02 -.290E+02 -.535E+01 0.762E+02 0.187E+01 -.175E+01 -.501E+01 -.124E-03 -.353E-04 -.437E-04
0.583E+02 0.408E+02 0.285E+02 -.628E+02 -.420E+02 -.318E+02 0.449E+01 0.115E+01 0.326E+01 0.726E-04 -.194E-03 0.387E-04
-.596E+02 0.689E+01 0.640E+00 0.645E+02 -.826E+01 -.586E+00 -.489E+01 0.138E+01 -.548E-01 -.247E-05 -.934E-04 0.106E-03
0.624E+01 -.380E+02 0.530E+02 -.692E+01 0.405E+02 -.576E+02 0.683E+00 -.256E+01 0.461E+01 -.143E-03 0.294E-04 -.493E-04
0.519E+01 -.462E+02 -.455E+02 -.576E+01 0.495E+02 0.497E+02 0.571E+00 -.329E+01 -.414E+01 0.717E-05 -.444E-04 0.295E-05
0.775E+02 -.142E+02 0.796E+01 -.831E+02 0.137E+02 -.866E+01 0.565E+01 0.453E+00 0.697E+00 0.159E-03 -.773E-04 0.140E-03
0.546E+01 -.540E+02 -.567E+02 -.450E+01 0.569E+02 0.615E+02 -.969E+00 -.287E+01 -.471E+01 0.499E-05 0.610E-04 -.155E-03
-.283E+01 -.555E+02 0.503E+02 0.494E+01 0.583E+02 -.546E+02 -.211E+01 -.287E+01 0.434E+01 -.213E-04 -.153E-03 0.464E-04
-.156E+03 0.118E+03 0.492E+02 0.182E+03 -.125E+03 -.685E+02 -.261E+02 0.749E+01 0.193E+02 -.437E-03 -.818E-03 -.136E-03
0.128E+03 0.165E+03 -.139E+02 -.150E+03 -.201E+03 0.172E+02 0.224E+02 0.358E+02 -.326E+01 -.970E-03 0.132E-03 -.670E-04
0.142E+03 0.566E+02 -.147E+02 -.159E+03 -.850E+02 0.135E+02 0.170E+02 0.284E+02 0.112E+01 0.555E-03 -.754E-04 0.169E-02
-----------------------------------------------------------------------------------------------
-.184E+02 -.587E+02 -.182E+02 0.284E-13 0.142E-13 0.178E-13 0.183E+02 0.587E+02 0.183E+02 -.169E-02 -.384E-02 0.257E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73699 10.23321 10.71642 0.017035 0.001024 -0.004227
6.81517 10.95085 9.36962 -0.004877 -0.017767 -0.010849
7.54939 12.06030 9.52864 0.028502 0.033974 -0.017764
5.02972 7.63380 11.27229 0.005713 0.009823 -0.005438
24.52313 10.16353 9.69216 0.002716 0.023483 -0.006925
3.59314 11.93975 10.50159 -0.005161 0.010607 0.009617
6.82881 10.42985 8.40221 0.010285 0.001780 0.009570
8.15701 12.47673 8.71854 -0.021668 -0.012064 0.017739
7.58283 12.59976 10.48034 -0.000931 -0.002071 -0.004299
5.61724 6.71754 11.41752 0.006774 -0.013692 -0.001639
4.67224 7.99074 12.25073 -0.003721 -0.000195 0.015816
4.16027 7.41260 10.63563 -0.017860 0.003516 -0.006119
25.60334 9.86170 9.70408 0.002819 0.000005 -0.001326
24.38579 10.70608 8.72894 0.001220 -0.004669 0.007048
24.40898 10.85770 10.55581 -0.001185 -0.003394 -0.003835
2.50656 11.84919 10.36758 0.009839 -0.000996 0.003006
3.79284 12.49898 11.43036 -0.012543 -0.004531 -0.003706
4.01534 12.49765 9.64941 0.001906 -0.005260 0.008537
5.87204 8.59837 10.63202 -0.001198 -0.005252 -0.008454
23.79168 9.02225 9.79642 -0.005965 -0.019240 0.001546
4.13100 10.61550 10.57066 -0.011701 0.004918 0.001704
-----------------------------------------------------------------------------------
total drift: -0.006782 -0.020241 0.008012
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7431270214 eV
energy without entropy= -111.7244669642 energy(sigma->0) = -111.73690700
d Force = 0.1128263E-06[-0.954E-07, 0.321E-06] d Energy = 0.3981366E-04-0.397E-04
d Force =-0.6009194E-02[-0.601E-02,-0.601E-02] d Ewald =-0.6009194E-02 0.364E-11
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 1) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6278474E-04 (-0.1099230E-02)
number of electron 54.0000003 magnetization 1.7436567
augmentation part 2.3912876 magnetization 0.1747637
free energy = -0.111743188256E+03 energy without entropy= -0.111724640042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1252969E-04 (-0.2557138E-04)
number of electron 54.0000003 magnetization 1.7435283
augmentation part 2.3915754 magnetization 0.1787671
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4455
0.4455
free energy = -0.111743200786E+03 energy without entropy= -0.111724089329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2471702E-05 (-0.1907709E-05)
number of electron 54.0000003 magnetization 1.7435283
augmentation part 2.3915754 magnetization 0.1787671
free energy = -0.111743203258E+03 energy without entropy= -0.111724581583E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.3489 2 -59.1190 3 -59.3924 4 -60.0089 5 -59.2721
6 -60.0901 7 -42.5296 8 -42.5459 9 -42.5441 10 -42.2585
11 -42.3249 12 -42.2313 13 -42.1707 14 -41.4847 15 -41.4838
16 -42.3528 17 -42.3672 18 -42.3418 19 -81.0705 20 -79.6994
21 -81.0907
E-fermi : -4.5683 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 -25.9328 1.00000
2 -25.4778 1.00000
3 -24.4565 1.00000
4 -19.3770 1.00000
5 -17.5390 1.00000
6 -17.1584 1.00000
7 -15.7198 1.00000
8 -14.7352 1.00000
9 -13.3657 1.00000
10 -12.2572 1.00000
11 -11.9260 1.00000
12 -11.4305 1.00000
13 -11.3472 1.00000
14 -11.1710 1.00000
15 -10.9394 1.00000
16 -10.7351 1.00000
17 -10.3997 1.00000
18 -10.3582 1.00000
19 -9.5495 1.00000
20 -9.0466 1.00000
21 -8.1877 1.00000
22 -7.8676 1.00000
23 -7.8193 1.00000
24 -7.3711 1.00000
25 -7.2618 1.00000
26 -6.4588 1.00000
27 -5.3980 1.00000
28 -4.6689 0.87169
29 -2.1042 -0.00000
30 -0.7209 -0.00000
31 -0.5918 -0.00000
32 -0.3382 -0.00000
33 -0.2341 -0.00000
34 -0.1172 -0.00000
35 -0.0771 -0.00000
36 0.1396 -0.00000
37 0.1593 -0.00000
38 0.2095 -0.00000
39 0.2644 -0.00000
40 0.2971 -0.00000
41 0.3340 -0.00000
42 0.3610 -0.00000
43 0.4226 -0.00000
44 0.4547 -0.00000
45 0.4678 -0.00000
46 0.5139 -0.00000
47 0.5533 -0.00000
48 0.5538 -0.00000
49 0.5765 -0.00000
50 0.6019 -0.00000
51 0.6318 -0.00000
52 0.6397 -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 -25.3874 1.00000
3 -23.5621 1.00000
4 -19.3355 1.00000
5 -17.5099 1.00000
6 -17.1380 1.00000
7 -15.3934 1.00000
8 -14.6640 1.00000
9 -13.2637 1.00000
10 -12.2076 1.00000
11 -11.8597 1.00000
12 -11.3749 1.00000
13 -11.3158 1.00000
14 -11.1341 1.00000
15 -10.9241 1.00000
16 -10.3480 1.00000
17 -10.2627 1.00000
18 -10.0852 1.00000
19 -9.1181 1.00000
20 -8.8604 1.00000
21 -8.0090 1.00000
22 -7.7811 1.00000
23 -7.7294 1.00000
24 -7.3247 1.00000
25 -7.1684 1.00000
26 -4.9929 1.00527
27 -4.4657 0.12304
28 -3.1595 -0.00000
29 -2.0379 -0.00000
30 -0.6158 -0.00000
31 -0.4801 -0.00000
32 -0.2708 -0.00000
33 -0.1400 -0.00000
34 -0.0563 -0.00000
35 0.0990 -0.00000
36 0.1683 -0.00000
37 0.2177 -0.00000
38 0.2900 -0.00000
39 0.3136 -0.00000
40 0.3491 -0.00000
41 0.3926 -0.00000
42 0.4101 -0.00000
43 0.4718 -0.00000
44 0.4974 -0.00000
45 0.5095 -0.00000
46 0.5485 -0.00000
47 0.5848 -0.00000
48 0.5961 -0.00000
49 0.6128 -0.00000
50 0.6367 -0.00000
51 0.6575 -0.00000
52 0.6909 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 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 -0.001
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
0.020 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
19.673 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 -4.582 -1.694 -1.558 -1.633 0.663 0.500 0.648
-4.582 2.586 1.189 0.964 1.151 -0.421 -0.254 -0.414
-1.694 1.189 5.107 -0.456 -0.466 -1.624 0.150 0.222
-1.558 0.964 -0.456 2.594 -0.490 0.149 -0.584 0.157
-1.633 1.151 -0.466 -0.490 4.970 0.222 0.157 -1.552
0.663 -0.421 -1.624 0.149 0.222 0.543 -0.041 -0.092
0.500 -0.254 0.150 -0.584 0.157 -0.041 0.156 -0.043
0.648 -0.414 0.222 0.157 -1.552 -0.092 -0.043 0.511
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 0.054 -0.002 -0.009 -0.003
0.015 0.068 0.158 0.160 0.055 -0.043 -0.003 -0.004
-0.049 0.257 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 -0.003 -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 1073.98960 1781.45809 182.51535 200.18094 -337.20195 -317.80056
Hartree 1719.43827 2180.42144 1040.73985 102.79899 -273.08239 -227.90380
E(xc) -214.42507 -213.33780 -214.36973 0.75057 0.01409 -0.33098
Local -3359.11528 -4501.00085 -1816.65909 -295.67455 608.01285 539.45948
n-local -86.12377 -84.21503 -95.25104 -1.82695 -3.04239 -1.54182
augment 13.17333 12.08750 16.50483 0.24928 0.60641 0.32079
Kinetic 848.91931 820.81189 882.15111 -6.38135 4.61807 7.69516
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1994659 -2.8306075 -3.4245616 0.0969257 -0.0753065 -0.1017145
in kB -0.4271760 -0.3779279 -0.4572296 0.0129410 -0.0100545 -0.0135804
external PRESSURE = -0.4207778 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 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 -.593E+02 -.825E+02 0.973E+02 0.600E+02 0.806E+02 -.671E+00 -.711E+00 0.193E+01 -.175E-02 -.820E-03 -.122E-03
-.451E+02 0.295E+02 0.767E+02 0.435E+02 -.311E+02 -.756E+02 0.157E+01 0.167E+01 -.108E+01 -.173E-02 0.370E-02 0.583E-03
-.125E+03 -.128E+03 0.169E+02 0.126E+03 0.128E+03 -.169E+02 -.678E+00 -.544E+00 -.144E-01 -.369E-02 -.158E-02 0.612E-02
0.676E+02 0.170E+03 -.787E+02 -.717E+02 -.175E+03 0.816E+02 0.412E+01 0.513E+01 -.294E+01 -.114E-02 -.227E-02 0.236E-02
-.498E+02 -.113E+03 0.114E+02 0.509E+02 0.117E+03 -.118E+02 -.109E+01 -.426E+01 0.390E+00 -.433E-02 -.345E-02 0.897E-02
0.112E+03 -.163E+03 -.494E+00 -.115E+03 0.170E+03 0.637E-01 0.300E+01 -.642E+01 0.442E+00 0.296E-02 -.428E-02 -.531E-02
-.138E+02 0.263E+02 0.698E+02 0.139E+02 -.290E+02 -.747E+02 -.814E-01 0.265E+01 0.488E+01 -.968E-03 0.387E-03 -.115E-02
-.468E+02 -.349E+02 0.457E+02 0.499E+02 0.371E+02 -.499E+02 -.317E+01 -.216E+01 0.423E+01 0.226E-03 0.110E-02 -.583E-03
-.232E+02 -.466E+02 -.472E+02 0.234E+02 0.494E+02 0.521E+02 -.194E+00 -.281E+01 -.496E+01 0.215E-03 -.874E-03 0.870E-03
-.280E+02 0.737E+02 -.174E+02 0.310E+02 -.785E+02 0.182E+02 -.304E+01 0.478E+01 -.756E+00 -.619E-03 0.838E-03 0.812E-03
0.271E+02 0.712E+01 -.711E+02 -.289E+02 -.537E+01 0.762E+02 0.186E+01 -.175E+01 -.501E+01 -.124E-03 -.527E-03 -.120E-02
0.583E+02 0.408E+02 0.285E+02 -.628E+02 -.419E+02 -.318E+02 0.449E+01 0.115E+01 0.326E+01 0.112E-02 -.819E-03 0.910E-03
-.596E+02 0.687E+01 0.624E+00 0.645E+02 -.825E+01 -.568E+00 -.489E+01 0.138E+01 -.571E-01 -.272E-03 -.383E-03 0.243E-03
0.626E+01 -.380E+02 0.530E+02 -.695E+01 0.406E+02 -.576E+02 0.686E+00 -.256E+01 0.462E+01 -.360E-04 0.417E-03 -.196E-04
0.520E+01 -.462E+02 -.455E+02 -.577E+01 0.494E+02 0.497E+02 0.572E+00 -.328E+01 -.414E+01 -.567E-03 -.154E-03 0.398E-03
0.775E+02 -.142E+02 0.798E+01 -.831E+02 0.137E+02 -.867E+01 0.565E+01 0.454E+00 0.699E+00 -.139E-02 -.913E-03 -.832E-03
0.547E+01 -.540E+02 -.568E+02 -.451E+01 0.568E+02 0.615E+02 -.969E+00 -.287E+01 -.472E+01 0.145E-02 0.168E-02 0.119E-02
-.287E+01 -.555E+02 0.503E+02 0.498E+01 0.584E+02 -.546E+02 -.211E+01 -.287E+01 0.434E+01 0.981E-03 -.905E-04 -.249E-02
-.156E+03 0.118E+03 0.491E+02 0.182E+03 -.125E+03 -.684E+02 -.261E+02 0.749E+01 0.193E+02 -.422E-02 -.562E-02 0.166E-02
0.128E+03 0.165E+03 -.140E+02 -.150E+03 -.201E+03 0.173E+02 0.224E+02 0.358E+02 -.328E+01 -.132E-01 0.167E-01 -.393E-02
0.142E+03 0.566E+02 -.145E+02 -.159E+03 -.850E+02 0.133E+02 0.170E+02 0.284E+02 0.115E+01 0.245E-01 -.106E-01 0.182E-01
-----------------------------------------------------------------------------------------------
-.183E+02 -.586E+02 -.183E+02 -.284E-13 0.142E-12 0.533E-14 0.183E+02 0.586E+02 0.183E+02 -.258E-02 -.764E-02 0.267E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.73690 10.23332 10.71605 0.005568 0.002779 -0.001361
6.81534 10.95085 9.36967 0.002980 -0.007890 -0.007792
7.54971 12.06052 9.52822 0.008488 0.016696 -0.000973
5.02981 7.63384 11.27218 0.000880 0.008779 -0.005187
24.52328 10.16357 9.69177 -0.003833 0.012240 0.007545
3.59289 11.94021 10.50194 -0.008231 -0.007340 0.006281
6.82959 10.42915 8.40288 0.010475 -0.000392 0.003516
8.15723 12.47604 8.71856 -0.009127 -0.003215 0.001911
7.58245 12.60038 10.47975 0.000109 -0.001387 -0.006021
5.61723 6.71726 11.41667 0.004201 -0.011034 -0.002248
4.67276 7.99043 12.25115 -0.001450 -0.001646 0.010426
4.15983 7.41343 10.63558 -0.012949 0.003420 -0.001592
25.60337 9.86195 9.70418 0.005787 -0.000671 -0.000766
24.38562 10.70588 8.72909 -0.001119 0.001090 -0.003326
24.40884 10.85746 10.55577 -0.000143 -0.004258 -0.007020
2.50649 11.84958 10.36758 0.006768 0.000595 0.002210
3.79221 12.49820 11.43092 -0.009343 0.003573 0.007245
4.01540 12.49813 9.65041 0.004653 0.002225 0.001800
5.87213 8.59846 10.63195 -0.001357 -0.003562 -0.007799
23.79200 9.02181 9.79660 -0.000738 -0.012668 -0.000372
4.13044 10.61561 10.57005 -0.001619 0.002667 0.003521
-----------------------------------------------------------------------------------
total drift: -0.005339 -0.021697 0.007094
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.7432032578 eV
energy without entropy= -111.7245815831 energy(sigma->0) = -111.73699603
d Force = 0.8049112E-04[ 0.527E-04, 0.108E-03] d Energy = 0.7623645E-04 0.425E-05
d Force = 0.1995971E+00[ 0.200E+00, 0.199E+00] d Ewald = 0.1995971E+00 0.500E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000076 1 .order -0.000080 -0.000108 -0.000053
(g-gl).g = 0.326E-03 g.g = 0.350E-03 gl.gl = 0.539E-03
g(Force) = 0.350E-03 g(Stress)= 0.000E+00 ortho =-0.659E-05
gamma = 0.60448
trial = 0.31306
opt step = 0.60946 (harmonic = 0.60946) maximal distance =0.00195182
next E = -111.743232 (d E = -0.00011)
--------------------------------------------------------------------------------------------------------
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 0.903 0.275 1.882
2 0.699 1.452 0.023 2.174
3 0.702 1.458 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 0.039 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 2.915 0.012 4.172
--------------------------------------------------
tot 9.86 16.79 0.49 27.14
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.058 0.136 0.014 0.208
2 0.011 0.031 0.000 0.042
3 -0.000 -0.001 0.000 -0.001
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 0.046 0.000 0.048
20 0.010 0.484 -0.000 0.494
21 0.004 0.052 0.000 0.056
--------------------------------------------------
tot 0.11 0.74 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): 20104.293
User time (sec): 15487.779
System time (sec): 4616.514
Elapsed time (sec): 20185.354
Maximum memory used (kb): 1482660.
Average memory used (kb): N/A
Minor page faults: 14674289
Major page faults: 0
Voluntary context switches: 615869